How to get model free parameters from output filesHow to get model free parameters from output filesDear Dr. Edward d'Auvergne,I have tried to run mf_multimodel.py under relax-2.1.2 for analysis of single field data (demo data ubq), it seems it work well. I also run modsel.py, the model M5 is good for most residues. I would like to ask you about the output file, the model free parameters calculated (for example, M5) are dispersed in the text of output file (resultS.bz2, or log file), how to get the model free parameters from these output files, so that the parameters can be input to other software,for exapmple, origin or sigmaplot. Attached please find the log file or results.bz2 for M5. Thank you.
With best regards, Mengjun Xue
relax 2.1.2
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2012 the relax development team
This is free software which you are welcome to modify and redistribute under
the conditions of the GNU General Public License (GPL). This program,
including all modules, is licensed under the GPL and comes with absolutely no
warranty. For details type 'GPL' within the relax prompt.
Assistance in using the relax prompt and scripting interface can be accessed
by
typing 'help' within the prompt.
Processor fabric: Uni-processor.
script = 'mf_multimodel.py'
----------------------------------------------------------------------------------------------------
###############################################################################
#
#
# Copyright (C) 2003-2012 Edward d'Auvergne
#
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# This file is part of the program relax (http://www.nmr-relax.com).
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# This program is free software: you can redistribute it and/or modify
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# This program is distributed in the hope that it will be useful,
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# GNU General Public License for more details.
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"""This script performs a model-free analysis for the models 'm0' to 'm9' (or
'tm0' to 'tm9')."""
# Set the data pipe names (also the names of preset model-free models).
#pipes = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8',
'tm9']
pipes = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
# Loop over the pipes.
for name in pipes:
# Create the data pipe.
pipe.create(name, 'mf')
# Load a PDB file.
structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
# Set up the 15N and 1H spins.
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
spin.isotope('15N', spin_id='@N')
spin.isotope('1H', spin_id='@H')
# Load the relaxation data.
bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
# Set up the diffusion tensor.
diffusion_tensor.init(1e-8, fixed=True)
#diffusion_tensor.init((1e-8, 1.0, 60, 290), param_types=0,
spheroid_type='oblate', fixed=True)
# Define the magnetic dipole-dipole relaxation interaction.
dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
structure.get_pos('@N')
structure.get_pos('@H')
dipole_pair.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N')
# Select the model-free model.
model_free.select_model(model=name)
# Minimise.
grid_search(inc=11)
minimise('newton')
# Write the results.
results.write(file='results', force=True)
# Save the program state.
state.save('save', force=True)
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='m0', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m0', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (50151.8970808 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (39368.8507304 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (56601.1034575 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (59274.9805621 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (28414.0155138 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (19305.5948627 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (7842.60210321 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (3781.50346 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (8627.42017245 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (10580.3222373 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (5974.295794 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (43201.419259 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (64378.1351041 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (9706.92131356 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (31901.7385104 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (36688.1973052 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (29236.1209506 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (14693.498675 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (11828.2190024 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (53114.7383169 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (5759.44183844 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (10148.3670477 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (31761.3352403 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (20772.3551267 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (121008.481134 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (30461.8326521 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (32400.4209806 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (24333.8242869 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (8798.89588779 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (187644.355656 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (137816.720218 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (32646.8484152 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (24011.8195926 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (330155.066455 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (321956.630084 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (251712.346799 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (8831.5121545 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (38269.266056 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (32403.1713618 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (20021.0394765 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (4017.78153016 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (34188.66636 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (10760.4528135 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (13882.3769403 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (34693.8810857 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (24771.7040471 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (13907.8737731 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (34656.1926498 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (19247.1541153 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (93372.9276299 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (46779.8084327 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (58140.4279745 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (134805.767675 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (38168.4771989 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (23523.7453892 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (69675.4374584 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (73515.1462716 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (30221.2801489 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (31667.0677788 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (18861.9203426 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (103952.95882 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (11806.1465463 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (28732.6724056 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (7082.46739167 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (14487.6561193 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (31145.5361701 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (34838.3527053 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (48787.609766 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run a grid search on a model with zero parameters, directly
calculating the function value.
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (155028.445788 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 50151.897080832183
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (50151.8970808 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 39368.850730357837
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (39368.8507304 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 56601.103457486766
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (56601.1034575 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 59274.980562088771
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (59274.9805621 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 28414.01551377392
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (28414.0155138 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 19305.594862655678
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (19305.5948627 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 7842.6021032058434
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (7842.60210321 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 3781.5034600036065
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (3781.50346 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 8627.4201724469203
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (8627.42017245 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 10580.322237325872
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (10580.3222373 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 5974.2957939991638
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (5974.295794 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 43201.419258976217
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (43201.419259 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 64378.135104137735
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (64378.1351041 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 9706.9213135565624
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (9706.92131356 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 31901.738510402007
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (31901.7385104 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 36688.197305194226
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (36688.1973052 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 29236.120950577286
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (29236.1209506 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 14693.498674951747
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (14693.498675 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 11828.219002439513
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (11828.2190024 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 53114.738316871983
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (53114.7383169 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 5759.4418384437258
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (5759.44183844 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 10148.36704768798
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (10148.3670477 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 31761.33524028596
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (31761.3352403 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 20772.355126671464
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (20772.3551267 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 121008.48113405341
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (121008.481134 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 30461.832652067402
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (30461.8326521 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 32400.420980594445
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (32400.4209806 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 24333.824286905299
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (24333.8242869 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 8798.8958877918449
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (8798.89588779 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 187644.35565559106
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (187644.355656 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 137816.72021846243
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (137816.720218 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 32646.848415245782
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (32646.8484152 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 24011.819592648942
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (24011.8195926 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 330155.06645520107
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (330155.066455 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 321956.63008391554
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (321956.630084 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 251712.34679890063
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (251712.346799 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 8831.5121544971953
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (8831.5121545 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 38269.266055989625
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (38269.266056 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 32403.171361844241
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (32403.1713618 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 20021.039476493526
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (20021.0394765 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 4017.7815301622936
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (4017.78153016 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 34188.666360002811
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (34188.66636 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 10760.452813546677
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (10760.4528135 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 13882.376940291642
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (13882.3769403 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 34693.881085712492
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (34693.8810857 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 24771.70404712098
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (24771.7040471 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 13907.873773058216
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (13907.8737731 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 34656.192649823795
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (34656.1926498 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 19247.154115349695
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (19247.1541153 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 93372.927629879196
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (93372.9276299 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 46779.808432721002
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (46779.8084327 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 11364.039435651424
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 58140.427974508078
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (58140.4279745 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 134805.76767458854
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (134805.767675 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 38168.477198869463
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (38168.4771989 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 23523.745389202821
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (23523.7453892 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 69675.437458435248
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (69675.4374584 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 73515.146271587801
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (73515.1462716 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 30221.280148914542
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (30221.2801489 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 31667.067778758421
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (31667.0677788 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 18861.920342601159
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (18861.9203426 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 103952.95881971213
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (103952.95882 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 11806.146546342896
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (11806.1465463 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 28732.672405598099
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (28732.6724056 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 7082.4673916693573
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (7082.46739167 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 14487.656119301671
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (14487.6561193 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 31145.536170070463
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (31145.5361701 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 34838.352705323967
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (34838.3527053 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 48787.60976603139
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (48787.609766 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Cannot run optimisation on a model with zero parameters, directly calculating
the function value.
Parameter values: []
Function value: 155028.44578782615
Iterations: 0
Function calls: 1
Gradient calls: 0
Hessian calls: 0
Warning: No optimisation
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (155028.445788 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm0\\results.bz2' for writing.
relax> pipe.create(pipe_name='m1', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m1', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 52402.8136361
k: 1 xk: [ 0.1] fk: 38975.5634183
k: 2 xk: [ 0.2] fk: 29623.7474228
k: 3 xk: [ 0.3] fk: 22920.3391391
k: 4 xk: [ 0.4] fk: 18865.338567
k: 5 xk: [ 0.5] fk: 17458.7457067
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17458.7457067 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 67957.530941
k: 1 xk: [ 0.1] fk: 54901.963067
k: 2 xk: [ 0.2] fk: 45137.3814197
k: 3 xk: [ 0.3] fk: 37382.4698415
k: 4 xk: [ 0.4] fk: 31637.2283324
k: 5 xk: [ 0.5] fk: 27901.6568925
k: 6 xk: [ 0.6] fk: 26175.7555218
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (26175.7555218 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 46589.4290117
k: 1 xk: [ 0.1] fk: 33988.0111311
k: 2 xk: [ 0.2] fk: 24843.9456251
k: 3 xk: [ 0.3] fk: 18614.0379492
k: 4 xk: [ 0.4] fk: 15298.2881032
k: 5 xk: [ 0.5] fk: 14896.6960872
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14896.6960872 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34435.2127284
k: 1 xk: [ 0.1] fk: 23005.616111
k: 2 xk: [ 0.2] fk: 15678.1163394
k: 3 xk: [ 0.3] fk: 11189.9738566
k: 4 xk: [ 0.4] fk: 9541.18866251
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9541.18866251 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31683.9847331
k: 1 xk: [ 0.1] fk: 23514.0970791
k: 2 xk: [ 0.2] fk: 18109.8764812
k: 3 xk: [ 0.3] fk: 14192.8198782
k: 4 xk: [ 0.4] fk: 11762.9272701
k: 5 xk: [ 0.5] fk: 10820.1986569
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10820.1986569 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 24164.5370766
k: 1 xk: [ 0.1] fk: 18020.3030145
k: 2 xk: [ 0.2] fk: 14225.3687247
k: 3 xk: [ 0.3] fk: 11414.8705587
k: 4 xk: [ 0.4] fk: 9588.80851655
k: 5 xk: [ 0.5] fk: 8747.18259812
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8747.18259812 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 11277.3525666
k: 1 xk: [ 0.1] fk: 7687.02751494
k: 2 xk: [ 0.2] fk: 6336.83368525
k: 3 xk: [ 0.3] fk: 5328.50982932
k: 4 xk: [ 0.4] fk: 4662.05594716
k: 5 xk: [ 0.5] fk: 4337.47203876
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4337.47203876 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 7097.25569836
k: 1 xk: [ 0.1] fk: 4446.49286775
k: 2 xk: [ 0.2] fk: 3731.97185812
k: 3 xk: [ 0.3] fk: 3177.60917292
k: 4 xk: [ 0.4] fk: 2783.40481212
k: 5 xk: [ 0.5] fk: 2549.35877574
k: 6 xk: [ 0.6] fk: 2475.47106376
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (2475.47106376 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 15125.8852796
k: 1 xk: [ 0.1] fk: 9179.68854377
k: 2 xk: [ 0.2] fk: 7793.61580502
k: 3 xk: [ 0.3] fk: 6738.72046287
k: 4 xk: [ 0.4] fk: 6015.00251731
k: 5 xk: [ 0.5] fk: 5622.46196835
k: 6 xk: [ 0.6] fk: 5561.09881598
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (5561.09881598 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 19671.2796207
k: 1 xk: [ 0.1] fk: 12173.5168307
k: 2 xk: [ 0.2] fk: 10539.1690187
k: 3 xk: [ 0.3] fk: 9269.15275435
k: 4 xk: [ 0.4] fk: 8363.46803761
k: 5 xk: [ 0.5] fk: 7822.1148685
k: 6 xk: [ 0.6] fk: 7645.09324701
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (7645.09324701 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 9994.98830359
k: 1 xk: [ 0.1] fk: 6281.59033399
k: 2 xk: [ 0.2] fk: 5241.00997239
k: 3 xk: [ 0.3] fk: 4452.03874174
k: 4 xk: [ 0.4] fk: 3914.67664204
k: 5 xk: [ 0.5] fk: 3628.92367331
k: 6 xk: [ 0.6] fk: 3594.77983553
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3594.77983553 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 32826.5944821
k: 1 xk: [ 0.1] fk: 23209.1392938
k: 2 xk: [ 0.2] fk: 16629.3783666
k: 3 xk: [ 0.3] fk: 12249.8987814
k: 4 xk: [ 0.4] fk: 10070.7005381
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (10070.7005381 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 43873.4642648
k: 1 xk: [ 0.1] fk: 30410.5958776
k: 2 xk: [ 0.2] fk: 21359.933225
k: 3 xk: [ 0.3] fk: 15515.4789918
k: 4 xk: [ 0.4] fk: 12877.2331781
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12877.2331781 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 13778.9159658
k: 1 xk: [ 0.1] fk: 10636.9310987
k: 2 xk: [ 0.2] fk: 8606.1189946
k: 3 xk: [ 0.3] fk: 7057.17631137
k: 4 xk: [ 0.4] fk: 5990.10304902
k: 5 xk: [ 0.5] fk: 5404.89920756
k: 6 xk: [ 0.6] fk: 5301.56478698
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5301.56478698 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 16210.9940926
k: 1 xk: [ 0.1] fk: 10109.8733405
k: 2 xk: [ 0.2] fk: 6495.66835891
k: 3 xk: [ 0.3] fk: 4390.34421079
k: 4 xk: [ 0.4] fk: 3793.90089611
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3793.90089611 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 60645.9605372
k: 1 xk: [ 0.1] fk: 48113.1006427
k: 2 xk: [ 0.2] fk: 39162.8316546
k: 3 xk: [ 0.3] fk: 32132.7714874
k: 4 xk: [ 0.4] fk: 27022.9201412
k: 5 xk: [ 0.5] fk: 23833.2776161
k: 6 xk: [ 0.6] fk: 22563.8439119
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22563.8439119 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 27574.9417359
k: 1 xk: [ 0.1] fk: 19706.888794
k: 2 xk: [ 0.2] fk: 14406.6851767
k: 3 xk: [ 0.3] fk: 10696.233357
k: 4 xk: [ 0.4] fk: 8575.53333477
k: 5 xk: [ 0.5] fk: 8044.58511016
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8044.58511016 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 23111.0357575
k: 1 xk: [ 0.1] fk: 17189.7022675
k: 2 xk: [ 0.2] fk: 13805.8676215
k: 3 xk: [ 0.3] fk: 11198.6526482
k: 4 xk: [ 0.4] fk: 9368.05734785
k: 5 xk: [ 0.5] fk: 8314.08172029
k: 6 xk: [ 0.6] fk: 8036.72576556
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8036.72576556 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31430.6075613
k: 1 xk: [ 0.1] fk: 25243.6927348
k: 2 xk: [ 0.2] fk: 21400.8713774
k: 3 xk: [ 0.3] fk: 18146.1033112
k: 4 xk: [ 0.4] fk: 15479.3885363
k: 5 xk: [ 0.5] fk: 13400.7270526
k: 6 xk: [ 0.6] fk: 11910.1188601
k: 7 xk: [ 0.7] fk: 11007.5639589
k: 8 xk: [ 0.8] fk: 10693.0623488
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10693.0623488 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 35676.0478508
k: 1 xk: [ 0.1] fk: 25362.019514
k: 2 xk: [ 0.2] fk: 18138.4249451
k: 3 xk: [ 0.3] fk: 13491.637874
k: 4 xk: [ 0.4] fk: 11421.6583009
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11421.6583009 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 10160.3919098
k: 1 xk: [ 0.1] fk: 7639.30295369
k: 2 xk: [ 0.2] fk: 6004.48976447
k: 3 xk: [ 0.3] fk: 4726.16150825
k: 4 xk: [ 0.4] fk: 3804.31818501
k: 5 xk: [ 0.5] fk: 3238.95979477
k: 6 xk: [ 0.6] fk: 3030.08633752
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3030.08633752 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 37130.156336
k: 1 xk: [ 0.1] fk: 30773.5640001
k: 2 xk: [ 0.2] fk: 25903.5659598
k: 3 xk: [ 0.3] fk: 21678.145292
k: 4 xk: [ 0.4] fk: 18097.3019968
k: 5 xk: [ 0.5] fk: 15161.036074
k: 6 xk: [ 0.6] fk: 12869.3475237
k: 7 xk: [ 0.7] fk: 11222.2363459
k: 8 xk: [ 0.8] fk: 10219.7025407
k: 9 xk: [ 0.9] fk: 9861.74610793
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (9861.74610793 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 14378.6840735
k: 1 xk: [ 0.1] fk: 8399.52791278
k: 2 xk: [ 0.2] fk: 5039.32748224
k: 3 xk: [ 0.3] fk: 3168.11625177
k: 4 xk: [ 0.4] fk: 2785.89422137
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2785.89422137 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 33336.0067229
k: 1 xk: [ 0.1] fk: 26602.9947471
k: 2 xk: [ 0.2] fk: 21568.1376862
k: 3 xk: [ 0.3] fk: 17630.0326789
k: 4 xk: [ 0.4] fk: 14788.6797251
k: 5 xk: [ 0.5] fk: 13044.0788248
k: 6 xk: [ 0.6] fk: 12396.2299781
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12396.2299781 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 74868.9214227
k: 1 xk: [ 0.1] fk: 50020.2532151
k: 2 xk: [ 0.2] fk: 32447.4626813
k: 3 xk: [ 0.3] fk: 21239.765001
k: 4 xk: [ 0.4] fk: 16397.160174
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16397.160174 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34510.7229589
k: 1 xk: [ 0.1] fk: 26627.6419607
k: 2 xk: [ 0.2] fk: 20973.6543214
k: 3 xk: [ 0.3] fk: 16839.668889
k: 4 xk: [ 0.4] fk: 14225.6856633
k: 5 xk: [ 0.5] fk: 13131.7046444
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13131.7046444 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 20716.7146128
k: 1 xk: [ 0.1] fk: 13265.0272157
k: 2 xk: [ 0.2] fk: 8727.15753861
k: 3 xk: [ 0.3] fk: 5855.29399648
k: 4 xk: [ 0.4] fk: 4649.43658932
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4649.43658932 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 29155.8504053
k: 1 xk: [ 0.1] fk: 22103.0405896
k: 2 xk: [ 0.2] fk: 17387.4636785
k: 3 xk: [ 0.3] fk: 13912.7472091
k: 4 xk: [ 0.4] fk: 11678.8911812
k: 5 xk: [ 0.5] fk: 10685.8955949
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10685.8955949 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 14516.4590835
k: 1 xk: [ 0.1] fk: 10928.5701653
k: 2 xk: [ 0.2] fk: 8870.73790487
k: 3 xk: [ 0.3] fk: 7268.20609076
k: 4 xk: [ 0.4] fk: 6120.97472293
k: 5 xk: [ 0.5] fk: 5429.04380138
k: 6 xk: [ 0.6] fk: 5192.41332611
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.41332611 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 141984.64917
k: 1 xk: [ 0.1] fk: 102496.261982
k: 2 xk: [ 0.2] fk: 73757.7478526
k: 3 xk: [ 0.3] fk: 54569.0870801
k: 4 xk: [ 0.4] fk: 44930.2796641
k: 5 xk: [ 0.5] fk: 44841.3256046
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (44841.3256046 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 112660.585379
k: 1 xk: [ 0.1] fk: 81916.0847604
k: 2 xk: [ 0.2] fk: 59882.2853129
k: 3 xk: [ 0.3] fk: 44909.7311567
k: 4 xk: [ 0.4] fk: 36998.4222917
k: 5 xk: [ 0.5] fk: 36148.358718
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (36148.358718 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 66368.7561133
k: 1 xk: [ 0.1] fk: 53755.3594536
k: 2 xk: [ 0.2] fk: 44470.7985577
k: 3 xk: [ 0.3] fk: 36921.030357
k: 4 xk: [ 0.4] fk: 31106.0548514
k: 5 xk: [ 0.5] fk: 27025.872041
k: 6 xk: [ 0.6] fk: 24680.4819256
k: 7 xk: [ 0.7] fk: 24069.8845053
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24069.8845053 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 22572.9564775
k: 1 xk: [ 0.1] fk: 16174.476814
k: 2 xk: [ 0.2] fk: 12158.0492815
k: 3 xk: [ 0.3] fk: 9363.43259809
k: 4 xk: [ 0.4] fk: 7790.62676395
k: 5 xk: [ 0.5] fk: 7439.63177903
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7439.63177903 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 139373.413104
k: 1 xk: [ 0.1] fk: 82588.5572885
k: 2 xk: [ 0.2] fk: 43957.4912618
k: 3 xk: [ 0.3] fk: 21861.0392187
k: 4 xk: [ 0.4] fk: 16299.2011591
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16299.2011591 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 188648.374744
k: 1 xk: [ 0.1] fk: 126666.314793
k: 2 xk: [ 0.2] fk: 82230.6553801
k: 3 xk: [ 0.3] fk: 54328.641801
k: 4 xk: [ 0.4] fk: 42960.2740553
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42960.2740553 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 156060.662069
k: 1 xk: [ 0.1] fk: 108659.936595
k: 2 xk: [ 0.2] fk: 74627.8960497
k: 3 xk: [ 0.3] fk: 53077.5437017
k: 4 xk: [ 0.4] fk: 44008.8795512
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (44008.8795512 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 6601.70019207
k: 1 xk: [ 0.1] fk: 4502.19260876
k: 2 xk: [ 0.2] fk: 3264.61583415
k: 3 xk: [ 0.3] fk: 2456.69212947
k: 4 xk: [ 0.4] fk: 2078.4214947
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2078.4214947 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 24536.7604569
k: 1 xk: [ 0.1] fk: 17039.4394883
k: 2 xk: [ 0.2] fk: 11826.4296404
k: 3 xk: [ 0.3] fk: 8506.38965914
k: 4 xk: [ 0.4] fk: 7079.31954452
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7079.31954452 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 23919.0952585
k: 1 xk: [ 0.1] fk: 17239.444227
k: 2 xk: [ 0.2] fk: 12603.5436644
k: 3 xk: [ 0.3] fk: 9547.83288509
k: 4 xk: [ 0.4] fk: 8072.31188905
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (8072.31188905 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 41472.5815614
k: 1 xk: [ 0.1] fk: 34081.4966204
k: 2 xk: [ 0.2] fk: 28412.6024817
k: 3 xk: [ 0.3] fk: 23770.3636236
k: 4 xk: [ 0.4] fk: 20154.7800463
k: 5 xk: [ 0.5] fk: 17565.8517496
k: 6 xk: [ 0.6] fk: 16003.5787336
k: 7 xk: [ 0.7] fk: 15467.9609983
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (15467.9609983 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 5334.4090188
k: 1 xk: [ 0.1] fk: 3892.03407346
k: 2 xk: [ 0.2] fk: 3102.91493374
k: 3 xk: [ 0.3] fk: 2514.56856386
k: 4 xk: [ 0.4] fk: 2126.99496381
k: 5 xk: [ 0.5] fk: 1940.19413361
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1940.19413361 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 23522.8259239
k: 1 xk: [ 0.1] fk: 15367.5082935
k: 2 xk: [ 0.2] fk: 10493.8299966
k: 3 xk: [ 0.3] fk: 7361.38122012
k: 4 xk: [ 0.4] fk: 5970.16196422
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5970.16196422 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 10757.5128385
k: 1 xk: [ 0.1] fk: 7221.9681308
k: 2 xk: [ 0.2] fk: 5413.67329467
k: 3 xk: [ 0.3] fk: 4155.74340876
k: 4 xk: [ 0.4] fk: 3448.17847307
k: 5 xk: [ 0.5] fk: 3290.9784876
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3290.9784876 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 19403.0986304
k: 1 xk: [ 0.1] fk: 13922.9525304
k: 2 xk: [ 0.2] fk: 11386.9562967
k: 3 xk: [ 0.3] fk: 9483.83202166
k: 4 xk: [ 0.4] fk: 8213.57970535
k: 5 xk: [ 0.5] fk: 7576.19934775
k: 6 xk: [ 0.6] fk: 7571.69094886
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (7571.69094886 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 33974.9388195
k: 1 xk: [ 0.1] fk: 25528.2069218
k: 2 xk: [ 0.2] fk: 19638.4747617
k: 3 xk: [ 0.3] fk: 15475.7777018
k: 4 xk: [ 0.4] fk: 13040.115742
k: 5 xk: [ 0.5] fk: 12331.4888823
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12331.4888823 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34181.7067805
k: 1 xk: [ 0.1] fk: 26775.7091908
k: 2 xk: [ 0.2] fk: 21469.6998182
k: 3 xk: [ 0.3] fk: 17434.5259793
k: 4 xk: [ 0.4] fk: 14670.1876739
k: 5 xk: [ 0.5] fk: 13176.6849021
k: 6 xk: [ 0.6] fk: 12954.0176639
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12954.0176639 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 21988.153738
k: 1 xk: [ 0.1] fk: 17025.9462156
k: 2 xk: [ 0.2] fk: 13688.7683468
k: 3 xk: [ 0.3] fk: 11099.2718218
k: 4 xk: [ 0.4] fk: 9257.45664058
k: 5 xk: [ 0.5] fk: 8163.32280316
k: 6 xk: [ 0.6] fk: 7816.87030954
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.87030954 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 30593.5851764
k: 1 xk: [ 0.1] fk: 22382.0755004
k: 2 xk: [ 0.2] fk: 16496.6955823
k: 3 xk: [ 0.3] fk: 12423.6083422
k: 4 xk: [ 0.4] fk: 10162.8137804
k: 5 xk: [ 0.5] fk: 9714.3118966
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9714.3118966 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 28846.7259313
k: 1 xk: [ 0.1] fk: 22784.4819863
k: 2 xk: [ 0.2] fk: 18276.2235486
k: 3 xk: [ 0.3] fk: 14796.7706129
k: 4 xk: [ 0.4] fk: 12346.123179
k: 5 xk: [ 0.5] fk: 10924.281247
k: 6 xk: [ 0.6] fk: 10531.2448169
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10531.2448169 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 70925.8752768
k: 1 xk: [ 0.1] fk: 50121.3023587
k: 2 xk: [ 0.2] fk: 35169.0237864
k: 3 xk: [ 0.3] fk: 25156.2488925
k: 4 xk: [ 0.4] fk: 20082.977677
k: 5 xk: [ 0.5] fk: 19949.2101398
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19949.2101398 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 59467.0252757
k: 1 xk: [ 0.1] fk: 46541.0137297
k: 2 xk: [ 0.2] fk: 37265.7829545
k: 3 xk: [ 0.3] fk: 30315.9930593
k: 4 xk: [ 0.4] fk: 25691.6440441
k: 5 xk: [ 0.5] fk: 23392.7359089
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23392.7359089 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 42012.5196458
k: 1 xk: [ 0.1] fk: 35441.5437671
k: 2 xk: [ 0.2] fk: 30787.8782669
k: 3 xk: [ 0.3] fk: 26628.809577
k: 4 xk: [ 0.4] fk: 22964.3376973
k: 5 xk: [ 0.5] fk: 19794.462628
k: 6 xk: [ 0.6] fk: 17119.1843689
k: 7 xk: [ 0.7] fk: 14938.5029202
k: 8 xk: [ 0.8] fk: 13252.4182817
k: 9 xk: [ 0.9] fk: 12060.9304535
k: 10 xk: [ 1] fk: 11364.0394357
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 53091.4390749
k: 1 xk: [ 0.1] fk: 39275.0806006
k: 2 xk: [ 0.2] fk: 29794.4782661
k: 3 xk: [ 0.3] fk: 23208.0639422
k: 4 xk: [ 0.4] fk: 19515.837629
k: 5 xk: [ 0.5] fk: 18717.7993265
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18717.7993265 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 100711.310967
k: 1 xk: [ 0.1] fk: 71913.7189589
k: 2 xk: [ 0.2] fk: 51365.1561599
k: 3 xk: [ 0.3] fk: 37700.7354138
k: 4 xk: [ 0.4] fk: 30920.4567207
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30920.4567207 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 33350.0780338
k: 1 xk: [ 0.1] fk: 24327.8524766
k: 2 xk: [ 0.2] fk: 18354.0614007
k: 3 xk: [ 0.3] fk: 14258.1798916
k: 4 xk: [ 0.4] fk: 12040.2079493
k: 5 xk: [ 0.5] fk: 11700.1455739
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11700.1455739 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 37039.1682285
k: 1 xk: [ 0.1] fk: 28150.8425759
k: 2 xk: [ 0.2] fk: 23100.413622
k: 3 xk: [ 0.3] fk: 19184.0614291
k: 4 xk: [ 0.4] fk: 16401.7859973
k: 5 xk: [ 0.5] fk: 14753.5873266
k: 6 xk: [ 0.6] fk: 14239.4654169
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (14239.4654169 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 63963.0178642
k: 1 xk: [ 0.1] fk: 46796.1428101
k: 2 xk: [ 0.2] fk: 34677.850792
k: 3 xk: [ 0.3] fk: 26224.6677409
k: 4 xk: [ 0.4] fk: 21436.5936568
k: 5 xk: [ 0.5] fk: 20313.6285396
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20313.6285396 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 90916.0115374
k: 1 xk: [ 0.1] fk: 71705.5146785
k: 2 xk: [ 0.2] fk: 56997.3375513
k: 3 xk: [ 0.3] fk: 46016.4722501
k: 4 xk: [ 0.4] fk: 38762.918775
k: 5 xk: [ 0.5] fk: 35236.6771259
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (35236.6771259 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 55156.7500081
k: 1 xk: [ 0.1] fk: 44197.6357673
k: 2 xk: [ 0.2] fk: 36342.4817413
k: 3 xk: [ 0.3] fk: 30062.8841214
k: 4 xk: [ 0.4] fk: 25358.8429074
k: 5 xk: [ 0.5] fk: 22230.3580994
k: 6 xk: [ 0.6] fk: 20677.4296974
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20677.4296974 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 27563.6493743
k: 1 xk: [ 0.1] fk: 19619.2607888
k: 2 xk: [ 0.2] fk: 14605.6829403
k: 3 xk: [ 0.3] fk: 11180.1608592
k: 4 xk: [ 0.4] fk: 9342.69454548
k: 5 xk: [ 0.5] fk: 9093.28399919
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (9093.28399919 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 13953.1286165
k: 1 xk: [ 0.1] fk: 9471.89249067
k: 2 xk: [ 0.2] fk: 6648.1115501
k: 3 xk: [ 0.3] fk: 4791.10995168
k: 4 xk: [ 0.4] fk: 3900.88769539
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3900.88769539 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 120128.634826
k: 1 xk: [ 0.1] fk: 94453.6140658
k: 2 xk: [ 0.2] fk: 74670.4729124
k: 3 xk: [ 0.3] fk: 60096.987735
k: 4 xk: [ 0.4] fk: 50733.1585335
k: 5 xk: [ 0.5] fk: 46578.9853079
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (46578.9853079 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 29989.6643315
k: 1 xk: [ 0.1] fk: 24493.7243466
k: 2 xk: [ 0.2] fk: 20773.7342534
k: 3 xk: [ 0.3] fk: 17631.3089668
k: 4 xk: [ 0.4] fk: 15066.4484869
k: 5 xk: [ 0.5] fk: 13079.1528135
k: 6 xk: [ 0.6] fk: 11669.4219468
k: 7 xk: [ 0.7] fk: 10837.2558868
k: 8 xk: [ 0.8] fk: 10582.6546333
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (10582.6546333 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 48183.6562985
k: 1 xk: [ 0.1] fk: 38628.676714
k: 2 xk: [ 0.2] fk: 31372.8116825
k: 3 xk: [ 0.3] fk: 25656.0239004
k: 4 xk: [ 0.4] fk: 21478.3133675
k: 5 xk: [ 0.5] fk: 18839.6800839
k: 6 xk: [ 0.6] fk: 17740.1240497
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (17740.1240497 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 23132.7425346
k: 1 xk: [ 0.1] fk: 18898.2221552
k: 2 xk: [ 0.2] fk: 16083.495992
k: 3 xk: [ 0.3] fk: 13644.2359594
k: 4 xk: [ 0.4] fk: 11580.4420576
k: 5 xk: [ 0.5] fk: 9892.11428644
k: 6 xk: [ 0.6] fk: 8579.25264605
k: 7 xk: [ 0.7] fk: 7641.85713637
k: 8 xk: [ 0.8] fk: 7079.92775742
k: 9 xk: [ 0.9] fk: 6893.46450918
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6893.46450918 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 36898.88387
k: 1 xk: [ 0.1] fk: 29188.1831019
k: 2 xk: [ 0.2] fk: 24860.7578457
k: 3 xk: [ 0.3] fk: 21206.8409318
k: 4 xk: [ 0.4] fk: 18226.4323603
k: 5 xk: [ 0.5] fk: 15919.532131
k: 6 xk: [ 0.6] fk: 14286.1402441
k: 7 xk: [ 0.7] fk: 13326.2566994
k: 8 xk: [ 0.8] fk: 13039.8814971
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (13039.8814971 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 40987.1607828
k: 1 xk: [ 0.1] fk: 25529.4062284
k: 2 xk: [ 0.2] fk: 24097.104562
k: 3 xk: [ 0.3] fk: 23178.8819216
k: 4 xk: [ 0.4] fk: 22774.7383073
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (22774.7383073 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 45789.3602829
k: 1 xk: [ 0.1] fk: 29494.8844257
k: 2 xk: [ 0.2] fk: 28976.1193259
k: 3 xk: [ 0.3] fk: 28735.4751754
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (28735.4751754 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 55284.1384162
k: 1 xk: [ 0.1] fk: 42669.3368942
k: 2 xk: [ 0.2] fk: 42512.0085314
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (42512.0085314 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 135177.865875
k: 1 xk: [ 0.1] fk: 113890.174458
k: 2 xk: [ 0.2] fk: 111502.715523
k: 3 xk: [ 0.3] fk: 110854.851081
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (110854.851081 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 17458.745706711263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 17458.7457067
Parameter values: [0.5031108882557912]
Function value: 17457.464191779214
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.503110888255791])
fk: 17457.464191779214
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311] fk: 17457.4641918
Parameter values: [0.5031108882557912]
Function value: 17457.464191779214
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5031108882557912]
Function value: 17457.464191779214
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17457.4641918 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 26175.755521774958
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 26175.7555218
Parameter values: [0.63587983655783231]
Function value: 26046.396810330261
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.635879836557832])
fk: 26046.396810330261
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63588] fk: 26046.3968103
Parameter values: [0.63587983655783231]
Function value: 26046.396810330261
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.63587983655783231]
Function value: 26046.396810330261
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (26046.3968103 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 14896.696087230728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 14896.6960872
Parameter values: [0.46378072291842415]
Function value: 14705.551224968616
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.463780722918424])
fk: 14705.551224968616
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46378] fk: 14705.551225
Parameter values: [0.46378072291842415]
Function value: 14705.551224968616
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46378072291842415]
Function value: 14705.551224968616
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14705.551225 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 9541.1886625134284
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 9541.18866251
Parameter values: [0.40806895809144667]
Function value: 9531.9454067735314
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.408068958091447])
fk: 9531.9454067735314
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40807] fk: 9531.94540677
Parameter values: [0.40806895809144667]
Function value: 9531.9454067735314
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.40806895809144667]
Function value: 9531.9454067735314
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9531.94540677 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 10820.198656865867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 10820.1986569
Parameter values: [0.5133910326290797]
Function value: 10806.864762715029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.51339103262908])
fk: 10806.864762715029
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51339] fk: 10806.8647627
Parameter values: [0.5133910326290797]
Function value: 10806.864762715029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5133910326290797]
Function value: 10806.864762715029
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10806.8647627 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 8747.1825981243474
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 8747.18259812
Parameter values: [0.53549319738421908]
Function value: 8685.1745880266808
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.535493197384219])
fk: 8685.1745880266808
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549] fk: 8685.17458803
Parameter values: [0.53549319738421897]
Function value: 8685.174588026679
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.535493197384219])
fk: 8685.174588026679
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549] fk: 8685.17458803
Parameter values: [0.53549319738421897]
Function value: 8685.174588026679
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53549319738421897]
Function value: 8685.174588026679
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8685.17458803 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 4337.4720387558336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 4337.47203876
Parameter values: [0.54494367253947906]
Function value: 4302.9443046818324
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.544943672539479])
fk: 4302.9443046818324
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54494] fk: 4302.94430468
Parameter values: [0.54494367253947895]
Function value: 4302.9443046818305
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.544943672539479])
fk: 4302.9443046818305
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54494] fk: 4302.94430468
Parameter values: [0.54494367253947895]
Function value: 4302.9443046818305
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54494367253947895]
Function value: 4302.9443046818305
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4302.94430468 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 2475.4710637640464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 2475.47106376
Parameter values: [0.59613416894961768]
Function value: 2475.3513882612215
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.596134168949618])
fk: 2475.3513882612215
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59613] fk: 2475.35138826
Parameter values: [0.59613416894961757]
Function value: 2475.3513882612215
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59613416894961757]
Function value: 2475.3513882612215
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (2475.35138826 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 5561.098815981215
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 5561.09881598
Parameter values: [0.56852878638453241]
Function value: 5544.6982938807278
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.568528786384532])
fk: 5544.6982938807278
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56853] fk: 5544.69829388
Parameter values: [0.56852878638453241]
Function value: 5544.6982938807278
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56852878638453241]
Function value: 5544.6982938807278
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (5544.69829388 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 7645.0932470122434
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 7645.09324701
Parameter values: [0.59858805739990328]
Function value: 7645.0569307731857
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.598588057399903])
fk: 7645.0569307731857
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59859] fk: 7645.05693077
Parameter values: [0.59858805739990328]
Function value: 7645.0569307731857
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59858805739990328]
Function value: 7645.0569307731857
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (7645.05693077 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 3594.7798355316936
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 3594.77983553
Parameter values: [0.563570190257905]
Function value: 3578.083921176737
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.563570190257905])
fk: 3578.083921176737
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56357] fk: 3578.08392118
Parameter values: [0.563570190257905]
Function value: 3578.083921176737
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.563570190257905]
Function value: 3578.083921176737
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3578.08392118 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 10070.700538052157
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 10070.7005381
Parameter values: [0.44904179987209447]
Function value: 9806.1059104867836
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.449041799872094])
fk: 9806.1059104867836
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44904] fk: 9806.10591049
Parameter values: [0.44904179987209436]
Function value: 9806.1059104867818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.449041799872094])
fk: 9806.1059104867818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44904] fk: 9806.10591049
Parameter values: [0.44904179987209436]
Function value: 9806.1059104867818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44904179987209436]
Function value: 9806.1059104867818
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (9806.10591049 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 12877.233178063123
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 12877.2331781
Parameter values: [0.43228553695134453]
Function value: 12710.132665534367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.432285536951345])
fk: 12710.132665534367
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43229] fk: 12710.1326655
Parameter values: [0.43228553695134453]
Function value: 12710.132665534367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43228553695134453]
Function value: 12710.132665534367
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12710.1326655 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 5301.5647869842051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 5301.56478698
Parameter values: [0.57144448601521014]
Function value: 5281.9185519757766
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.57144448601521])
fk: 5281.9185519757766
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57144] fk: 5281.91855198
Parameter values: [0.57144448601521025]
Function value: 5281.9185519757748
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.57144448601521])
fk: 5281.9185519757748
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57144] fk: 5281.91855198
Parameter values: [0.57144448601521025]
Function value: 5281.9185519757748
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.57144448601521025]
Function value: 5281.9185519757748
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5281.91855198 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 3793.9008961135905
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 3793.90089611
Parameter values: [0.38952885486092204]
Function value: 3785.6288431782154
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.389528854860922])
fk: 3785.6288431782154
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38953] fk: 3785.62884318
Parameter values: [0.38952885486092204]
Function value: 3785.6288431782154
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38952885486092204]
Function value: 3785.6288431782154
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3785.62884318 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 22563.843911885499
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 22563.8439119
Parameter values: [0.61610914866598987]
Function value: 22538.928753992943
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.61610914866599])
fk: 22538.928753992943
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61611] fk: 22538.928754
Parameter values: [0.61610914866598987]
Function value: 22538.928753992943
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.61610914866598987]
Function value: 22538.928753992943
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22538.928754 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 8044.5851101603221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 8044.58511016
Parameter values: [0.48339818363008419]
Function value: 8022.6767162528358
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.483398183630084])
fk: 8022.6767162528358
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834] fk: 8022.67671625
Parameter values: [0.48339818363008413]
Function value: 8022.6767162528349
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.483398183630084])
fk: 8022.6767162528349
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834] fk: 8022.67671625
Parameter values: [0.48339818363008413]
Function value: 8022.6767162528349
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48339818363008413]
Function value: 8022.6767162528349
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8022.67671625 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 8036.7257655587882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 8036.72576556
Parameter values: [0.58571322803595371]
Function value: 8028.7999015279638
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.585713228035954])
fk: 8028.7999015279638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58571] fk: 8028.79990153
Parameter values: [0.58571322803595371]
Function value: 8028.7999015279638
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58571322803595371]
Function value: 8028.7999015279638
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8028.79990153 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8])
fk: 10693.062348843969
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8] fk: 10693.0623488
Parameter values: [0.80348182124482459]
Function value: 10692.70589801337
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.803481821244825])
fk: 10692.70589801337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80348] fk: 10692.705898
Parameter values: [0.80348182124482459]
Function value: 10692.70589801337
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80348182124482459]
Function value: 10692.70589801337
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10692.705898 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 11421.658300851494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 11421.6583009
Parameter values: [0.43033116850616004]
Function value: 11303.127760722151
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.43033116850616])
fk: 11303.127760722151
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43033] fk: 11303.1277607
Parameter values: [0.43033116850616004]
Function value: 11303.127760722151
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43033116850616004]
Function value: 11303.127760722151
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11303.1277607 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 3030.0863375220893
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 3030.08633752
Parameter values: [0.60859250642004215]
Function value: 3028.7703525985676
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.608592506420042])
fk: 3028.7703525985676
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60859] fk: 3028.7703526
Parameter values: [0.60859250642004226]
Function value: 3028.7703525985662
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.608592506420042])
fk: 3028.7703525985662
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60859] fk: 3028.7703526
Parameter values: [0.60859250642004226]
Function value: 3028.7703525985662
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60859250642004226]
Function value: 3028.7703525985662
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3028.7703526 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9])
fk: 9861.7461079348141
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9] fk: 9861.74610793
Parameter values: [0.90553350893484152]
Function value: 9860.7592689651065
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.905533508934842])
fk: 9860.7592689651065
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90553] fk: 9860.75926897
Parameter values: [0.90553350893484152]
Function value: 9860.7592689651065
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.90553350893484152]
Function value: 9860.7592689651065
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (9860.75926897 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 2785.8942213662012
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 2785.89422137
Parameter values: [0.37566989944517398]
Function value: 2741.8235811298964
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.375669899445174])
fk: 2741.8235811298964
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37567] fk: 2741.82358113
Parameter values: [0.37566989944517398]
Function value: 2741.8235811298964
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.37566989944517398]
Function value: 2741.8235811298964
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2741.82358113 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 12396.229978120295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 12396.2299781
Parameter values: [0.60906976372863919]
Function value: 12391.719003248669
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.609069763728639])
fk: 12391.719003248669
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60907] fk: 12391.7190032
Parameter values: [0.60906976372863919]
Function value: 12391.719003248669
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60906976372863919]
Function value: 12391.719003248669
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12391.7190032 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 16397.160174027202
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 16397.160174
Parameter values: [0.4260806627407267]
Function value: 16180.683057695323
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.426080662740727])
fk: 16180.683057695323
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42608] fk: 16180.6830577
Parameter values: [0.4260806627407267]
Function value: 16180.683057695323
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4260806627407267]
Function value: 16180.683057695323
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16180.6830577 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 13131.70464441924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 13131.7046444
Parameter values: [0.52197233095972329]
Function value: 13095.013058235823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.521972330959723])
fk: 13095.013058235823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52197] fk: 13095.0130582
Parameter values: [0.52197233095972329]
Function value: 13095.013058235823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52197233095972329]
Function value: 13095.013058235823
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13095.0130582 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 4649.4365893184222
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 4649.43658932
Parameter values: [0.42238013005213926]
Function value: 4607.7139462555142
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.422380130052139])
fk: 4607.7139462555142
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238] fk: 4607.71394626
Parameter values: [0.42238013005213915]
Function value: 4607.7139462555133
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.422380130052139])
fk: 4607.7139462555133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238] fk: 4607.71394626
Parameter values: [0.42238013005213915]
Function value: 4607.7139462555133
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42238013005213915]
Function value: 4607.7139462555133
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4607.71394626 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 10685.89559493526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 10685.8955949
Parameter values: [0.53002475967816043]
Function value: 10629.964667114298
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.53002475967816])
fk: 10629.964667114298
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53002] fk: 10629.9646671
Parameter values: [0.53002475967816043]
Function value: 10629.964667114298
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53002475967816043]
Function value: 10629.964667114298
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10629.9646671 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 5192.4133261059078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 5192.41332611
Parameter values: [0.60197237938327275]
Function value: 5192.3247637850736
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.601972379383273])
fk: 5192.3247637850736
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60197] fk: 5192.32476379
Parameter values: [0.60197237938327275]
Function value: 5192.3247637850736
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60197237938327275]
Function value: 5192.3247637850736
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.32476379 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 44841.325604612859
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 44841.3256046
Parameter values: [0.45093147042294202]
Function value: 43691.65667439266
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.450931470422942])
fk: 43691.65667439266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45093] fk: 43691.6566744
Parameter values: [0.45093147042294202]
Function value: 43691.65667439266
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45093147042294202]
Function value: 43691.65667439266
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (43691.6566744 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 36148.358718026713
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 36148.358718
Parameter values: [0.46203843711182868]
Function value: 35639.567659103937
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.462038437111829])
fk: 35639.567659103937
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46204] fk: 35639.5676591
Parameter values: [0.46203843711182868]
Function value: 35639.567659103937
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46203843711182868]
Function value: 35639.567659103937
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (35639.5676591 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7])
fk: 24069.884505342136
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7] fk: 24069.8845053
Parameter values: [0.6851971403832291]
Function value: 24050.877712989375
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.685197140383229])
fk: 24050.877712989375
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6852] fk: 24050.877713
Parameter values: [0.6851971403832291]
Function value: 24050.877712989375
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.6851971403832291]
Function value: 24050.877712989375
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24050.877713 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 7439.6317790309622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 7439.63177903
Parameter values: [0.47872744051579613]
Function value: 7411.9869775872521
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.478727440515796])
fk: 7411.9869775872521
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873] fk: 7411.98697759
Parameter values: [0.47872744051579619]
Function value: 7411.9869775872512
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.478727440515796])
fk: 7411.9869775872512
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873] fk: 7411.98697759
Parameter values: [0.47872744051579619]
Function value: 7411.9869775872512
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47872744051579619]
Function value: 7411.9869775872512
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7411.98697759 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 16299.201159094642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 16299.2011591
Parameter values: [0.38363754403433531]
Function value: 16077.860577751168
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.383637544034335])
fk: 16077.860577751168
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38364] fk: 16077.8605778
Parameter values: [0.38363754403433531]
Function value: 16077.860577751168
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38363754403433531]
Function value: 16077.860577751168
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16077.8605778 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 42960.274055280024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 42960.2740553
Parameter values: [0.41875898915571658]
Function value: 42669.364826219433
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.418758989155717])
fk: 42669.364826219433
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41876] fk: 42669.3648262
Parameter values: [0.41875898915571658]
Function value: 42669.364826219433
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.41875898915571658]
Function value: 42669.364826219433
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42669.3648262 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 44008.879551231919
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 44008.8795512
Parameter values: [0.4226557498219603]
Function value: 43688.547633077687
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.42265574982196])
fk: 43688.547633077687
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42266] fk: 43688.5476331
Parameter values: [0.4226557498219603]
Function value: 43688.547633077687
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4226557498219603]
Function value: 43688.547633077687
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (43688.5476331 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 2078.421494703497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 2078.4214947
Parameter values: [0.43804094774231744]
Function value: 2047.3336524065996
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.438040947742317])
fk: 2047.3336524065996
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804] fk: 2047.33365241
Parameter values: [0.43804094774231744]
Function value: 2047.3336524065996
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43804094774231744]
Function value: 2047.3336524065996
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2047.33365241 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 7079.3195445170932
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 7079.31954452
Parameter values: [0.42538789390045734]
Function value: 7018.3143165512847
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.425387893900457])
fk: 7018.3143165512847
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42539] fk: 7018.31431655
Parameter values: [0.42538789390045734]
Function value: 7018.3143165512847
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42538789390045734]
Function value: 7018.3143165512847
Iterations: 2
Function calls: 9
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7018.31431655 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 8072.3118890496171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 8072.31188905
Parameter values: [0.44337618883794555]
Function value: 7923.6560283557728
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.443376188837946])
fk: 7923.6560283557728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338] fk: 7923.65602836
Parameter values: [0.4433761888379455]
Function value: 7923.6560283557719
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.443376188837945])
fk: 7923.6560283557719
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338] fk: 7923.65602836
Parameter values: [0.4433761888379455]
Function value: 7923.6560283557719
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4433761888379455]
Function value: 7923.6560283557719
Iterations: 3
Function calls: 11
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (7923.65602836 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7])
fk: 15467.960998330909
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7] fk: 15467.9609983
Parameter values: [0.7021711372244428]
Function value: 15467.719024056327
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.702171137224443])
fk: 15467.719024056327
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.70217] fk: 15467.7190241
Parameter values: [0.7021711372244428]
Function value: 15467.719024056327
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.7021711372244428]
Function value: 15467.719024056327
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (15467.7190241 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 1940.1941336102423
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 1940.19413361
Parameter values: [0.543040919022586]
Function value: 1921.5973479006595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.543040919022586])
fk: 1921.5973479006595
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54304] fk: 1921.5973479
Parameter values: [0.543040919022586]
Function value: 1921.5973479006595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.543040919022586]
Function value: 1921.5973479006595
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1921.5973479 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 5970.1619642240858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 5970.16196422
Parameter values: [0.42989867157047468]
Function value: 5892.3350500590313
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.429898671570475])
fk: 5892.3350500590313
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4299] fk: 5892.33505006
Parameter values: [0.42989867157047457]
Function value: 5892.3350500590295
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.429898671570475])
fk: 5892.3350500590295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4299] fk: 5892.33505006
Parameter values: [0.42989867157047462]
Function value: 5892.3350500590295
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42989867157047462]
Function value: 5892.3350500590295
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5892.33505006 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 3290.9784875968999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 3290.9784876
Parameter values: [0.47856286277103055]
Function value: 3278.3324534918761
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.478562862771031])
fk: 3278.3324534918761
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47856] fk: 3278.33245349
Parameter values: [0.47856286277103055]
Function value: 3278.3324534918761
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47856286277103055]
Function value: 3278.3324534918761
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3278.33245349 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 7571.6909488564197
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 7571.69094886
Parameter values: [0.55071237141031748]
Function value: 7494.8200951950421
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.550712371410317])
fk: 7494.8200951950421
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55071] fk: 7494.8200952
Parameter values: [0.55071237141031748]
Function value: 7494.8200951950421
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.55071237141031748]
Function value: 7494.8200951950421
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (7494.8200952 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 12331.48888232685
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 12331.4888823
Parameter values: [0.49103141040015696]
Function value: 12324.543127152798
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.491031410400157])
fk: 12324.543127152798
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49103] fk: 12324.5431272
Parameter values: [0.49103141040015696]
Function value: 12324.543127152798
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.49103141040015696]
Function value: 12324.543127152798
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12324.5431272 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 12954.017663935163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 12954.0176639
Parameter values: [0.56752132611194361]
Function value: 12886.989714856029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.567521326111944])
fk: 12886.989714856029
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56752] fk: 12886.9897149
Parameter values: [0.56752132611194361]
Function value: 12886.989714856029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56752132611194361]
Function value: 12886.989714856029
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12886.9897149 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 7816.8703095363035
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 7816.87030954
Parameter values: [0.59633691832660218]
Function value: 7816.3686838666745
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.596336918326602])
fk: 7816.3686838666745
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59634] fk: 7816.36868387
Parameter values: [0.59633691832660218]
Function value: 7816.3686838666745
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59633691832660218]
Function value: 7816.3686838666745
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.36868387 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 9714.3118966004258
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 9714.3118966
Parameter values: [0.47474776227738907]
Function value: 9656.5291637105984
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.474747762277389])
fk: 9656.5291637105984
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47475] fk: 9656.52916371
Parameter values: [0.47474776227738902]
Function value: 9656.5291637105984
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47474776227738902]
Function value: 9656.5291637105984
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9656.52916371 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 10531.244816919614
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 10531.2448169
Parameter values: [0.58820318120230464]
Function value: 10524.086134444267
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.588203181202305])
fk: 10524.086134444267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5882] fk: 10524.0861344
Parameter values: [0.58820318120230464]
Function value: 10524.086134444267
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58820318120230464]
Function value: 10524.086134444267
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10524.0861344 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 19949.210139845221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 19949.2101398
Parameter values: [0.45270811696585855]
Function value: 19396.844657934951
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.452708116965859])
fk: 19396.844657934951
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45271] fk: 19396.8446579
Parameter values: [0.45270811696585855]
Function value: 19396.844657934951
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45270811696585855]
Function value: 19396.844657934951
Iterations: 2
Function calls: 8
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19396.8446579 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 23392.735908891522
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 23392.7359089
Parameter values: [0.54885902303468737]
Function value: 23115.17080503079
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.548859023034687])
fk: 23115.17080503079
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54886] fk: 23115.170805
Parameter values: [0.54885902303468737]
Function value: 23115.17080503079
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54885902303468737]
Function value: 23115.17080503079
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23115.170805 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1.])
fk: 11364.039435651424
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1] fk: 11364.0394357
Parameter values: [0.9631735205462495]
Function value: 11262.691603961202
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.963173520546249])
fk: 11563.146919050832
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.96317] fk: 11463.3745766
Parameter values: [0.99269851576940071]
Function value: 11357.389879309088
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.992698515769401])
fk: 11398.184758518108
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9927] fk: 11373.3833809
Parameter values: [0.99919652619283461]
Function value: 11363.894356772596
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.999196526192835])
fk: 11367.667759380825
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9992] fk: 11364.2816989
Parameter values: [0.99995321784058144]
Function value: 11364.038506100249
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 0.999953217840581])
fk: 11364.249818907248
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.99995] fk: 11364.0411324
Parameter values: [0.99999859721901097]
Function value: 11364.039434028524
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 0.999998597219011])
fk: 11364.045742499786
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1] fk: 11364.0394388
Parameter values: [0.99999997864841939]
Function value: 11364.039435650691
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 0.999999978648419])
fk: 11364.039531646573
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1] fk: 11364.0394357
Parameter values: [0.99999999983625876]
Function value: 11364.039435651423
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 0.999999999836259])
fk: 11364.039436387591
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1] fk: 11364.0394357
Parameter values: [0.99999999984645316]
Function value: 11364.039435651423
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.99999999984645316]
Function value: 11364.039436341758
Iterations: 11
Function calls: 36
Gradient calls: 19
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394363 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 18717.799326536191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 18717.7993265
Parameter values: [0.47757382379905106]
Function value: 18645.020138752843
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.477573823799051])
fk: 18645.020138752843
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47757] fk: 18645.0201388
Parameter values: [0.47757382379905106]
Function value: 18645.020138752843
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47757382379905106]
Function value: 18645.020138752843
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18645.0201388 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 30920.456720713282
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 30920.4567207
Parameter values: [0.44849126646307369]
Function value: 30111.087133361656
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.448491266463074])
fk: 30111.087133361656
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849] fk: 30111.0871334
Parameter values: [0.44849126646307363]
Function value: 30111.087133361656
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44849126646307363]
Function value: 30111.087133361656
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30111.0871334 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 11700.145573857024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 11700.1455739
Parameter values: [0.46810855972332649]
Function value: 11604.6478665552
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.468108559723326])
fk: 11604.6478665552
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46811] fk: 11604.6478666
Parameter values: [0.46810855972332643]
Function value: 11604.647866555199
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.468108559723326])
fk: 11604.647866555199
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46811] fk: 11604.6478666
Parameter values: [0.46810855972332643]
Function value: 11604.647866555199
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46810855972332643]
Function value: 11604.647866555199
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11604.6478666 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 14239.465416915664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 14239.4654169
Parameter values: [0.59533396038773667]
Function value: 14238.230865168729
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.595333960387737])
fk: 14238.230865168729
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533] fk: 14238.2308652
Parameter values: [0.59533396038773678]
Function value: 14238.230865168725
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.595333960387737])
fk: 14238.230865168725
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533] fk: 14238.2308652
Parameter values: [0.59533396038773678]
Function value: 14238.230865168725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59533396038773678]
Function value: 14238.230865168725
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (14238.2308652 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 20313.628539618145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 20313.6285396
Parameter values: [0.48063933780098739]
Function value: 20244.937939511281
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.480639337800987])
fk: 20244.937939511281
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064] fk: 20244.9379395
Parameter values: [0.48063933780098733]
Function value: 20244.937939511281
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48063933780098733]
Function value: 20244.937939511281
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20244.9379395 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 35236.677125904709
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 35236.6771259
Parameter values: [0.54460549086345633]
Function value: 34865.87486161408
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.544605490863456])
fk: 34865.87486161408
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54461] fk: 34865.8748616
Parameter values: [0.54460549086345633]
Function value: 34865.87486161408
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54460549086345633]
Function value: 34865.87486161408
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (34865.8748616 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 20677.429697391144
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 20677.4296974
Parameter values: [0.64856380870632357]
Function value: 20491.636657898744
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.648563808706324])
fk: 20491.636657898744
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64856] fk: 20491.6366579
Parameter values: [0.64856380870632357]
Function value: 20491.636657898744
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.64856380870632357]
Function value: 20491.636657898744
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20491.6366579 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 9093.2839991858255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 9093.28399919
Parameter values: [0.46570540225456897]
Function value: 8999.8968366284789
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.465705402254569])
fk: 8999.8968366284789
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46571] fk: 8999.89683663
Parameter values: [0.46570540225456891]
Function value: 8999.8968366284789
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46570540225456891]
Function value: 8999.8968366284789
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (8999.89683663 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 3900.8876953943559
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 3900.88769539
Parameter values: [0.44208122448246367]
Function value: 3815.2876286681726
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.442081224482464])
fk: 3815.2876286681726
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208] fk: 3815.28762867
Parameter values: [0.44208122448246362]
Function value: 3815.2876286681721
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.442081224482464])
fk: 3815.2876286681721
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208] fk: 3815.28762867
Parameter values: [0.44208122448246362]
Function value: 3815.2876286681721
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44208122448246362]
Function value: 3815.2876286681721
Iterations: 3
Function calls: 11
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3815.28762867 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5])
fk: 46578.985307922849
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5] fk: 46578.9853079
Parameter values: [0.5297398761972042]
Function value: 46348.598630165267
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.529739876197204])
fk: 46348.598630165267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52974] fk: 46348.5986302
Parameter values: [0.52973987619720408]
Function value: 46348.598630165267
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52973987619720408]
Function value: 46348.598630165267
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (46348.5986302 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8])
fk: 10582.654633330541
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8] fk: 10582.6546333
Parameter values: [0.7940818502990411]
Function value: 10581.643187520951
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.794081850299041])
fk: 10581.643187520951
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408] fk: 10581.6431875
Parameter values: [0.79408185029904121]
Function value: 10581.643187520949
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.794081850299041])
fk: 10581.643187520949
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408] fk: 10581.6431875
Parameter values: [0.79408185029904121]
Function value: 10581.643187520949
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79408185029904121]
Function value: 10581.643187520949
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (10581.6431875 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6])
fk: 17740.124049677364
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6] fk: 17740.1240497
Parameter values: [0.62144255005838778]
Function value: 17704.741975547971
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.621442550058388])
fk: 17704.741975547971
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.62144] fk: 17704.7419755
Parameter values: [0.62144255005838778]
Function value: 17704.741975547971
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.62144255005838778]
Function value: 17704.741975547971
Iterations: 2
Function calls: 7
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (17704.7419755 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9])
fk: 6893.4645091828224
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9] fk: 6893.46450918
Parameter values: [0.8996618024843559]
Function value: 6893.4623619378344
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.899661802484356])
fk: 6893.4623619378344
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89966] fk: 6893.46236194
Parameter values: [0.8996618024843559]
Function value: 6893.4623619378344
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8996618024843559]
Function value: 6893.4623619378344
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6893.46236194 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8])
fk: 13039.881497068545
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8] fk: 13039.8814971
Parameter values: [0.79251991910921282]
Function value: 13037.997303259055
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.792519919109213])
fk: 13037.997303259055
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79252] fk: 13037.9973033
Parameter values: [0.79251991910921282]
Function value: 13037.997303259055
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79251991910921282]
Function value: 13037.997303259055
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (13037.9973033 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4])
fk: 22774.738307336876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4] fk: 22774.7383073
Parameter values: [0.42861507545192745]
Function value: 22753.691332560749
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.428615075451927])
fk: 22753.691332560749
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42862] fk: 22753.6913326
Parameter values: [0.42861507545192729]
Function value: 22753.691332560742
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.428615075451927])
fk: 22753.691332560742
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42862] fk: 22753.6913326
Parameter values: [0.42861507545192723]
Function value: 22753.691332560742
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42861507545192723]
Function value: 22753.691332560742
Iterations: 3
Function calls: 10
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (22753.6913326 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3])
fk: 28735.475175420914
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3] fk: 28735.4751754
Parameter values: [0.33652499963307669]
Function value: 28716.923456824319
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.336524999633077])
fk: 28716.923456824319
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33652] fk: 28716.9234568
Parameter values: [0.33652499963307642]
Function value: 28716.923456824301
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.336524999633076])
fk: 28716.923456824301
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33652] fk: 28716.9234568
Parameter values: [0.33652499963307597]
Function value: 28716.923456824301
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.33652499963307597]
Function value: 28716.923456824301
Iterations: 3
Function calls: 9
Gradient calls: 6
Hessian calls: 3
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (28716.9234568 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.2])
fk: 42512.008531431828
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2] fk: 42512.0085314
Parameter values: [0.22517453621294764]
Function value: 42505.376764928995
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.225174536212948])
fk: 42505.376764928995
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22517] fk: 42505.3767649
Parameter values: [0.22517453621294678]
Function value: 42505.376764928995
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.22517453621294678]
Function value: 42505.376764928995
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (42505.3767649 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3])
fk: 110854.85108128165
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3] fk: 110854.851081
Parameter values: [0.28724226793084406]
Function value: 110840.69428499651
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.287242267930844])
fk: 110840.69428499651
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28724] fk: 110840.694285
Parameter values: [0.28724226793084401]
Function value: 110840.69428499651
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.28724226793084401]
Function value: 110840.69428499651
Iterations: 2
Function calls: 6
Gradient calls: 4
Hessian calls: 2
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (110840.694285 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm1\\results.bz2' for writing.
relax> pipe.create(pipe_name='m2', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m2', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 52402.8136361
k: 1 xk: [ 0.1, 0] fk: 38975.5634183
k: 2 xk: [ 0.2, 0] fk: 29623.7474228
k: 3 xk: [ 0.3, 0] fk: 22920.3391391
k: 4 xk: [ 0.4, 0] fk: 18865.338567
k: 5 xk: [ 0.5, 0] fk: 17458.7457067
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17458.7457067 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 67957.530941
k: 1 xk: [ 0.1, 0] fk: 54901.963067
k: 2 xk: [ 0.2, 0] fk: 45137.3814197
k: 3 xk: [ 0.3, 0] fk: 37382.4698415
k: 4 xk: [ 0.4, 0] fk: 31637.2283324
k: 5 xk: [ 0.5, 0] fk: 27901.6568925
k: 6 xk: [ 0.6, 0] fk: 26175.7555218
k: 17 xk: [ 0.6, 50] fk: 26042.3938583
k: 18 xk: [ 0.7, 50] fk: 25350.1896182
k: 117 xk: [ 0.7, 500] fk: 25066.2281615
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (25066.2281615 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 46589.4290117
k: 1 xk: [ 0.1, 0] fk: 33988.0111311
k: 2 xk: [ 0.2, 0] fk: 24843.9456251
k: 3 xk: [ 0.3, 0] fk: 18614.0379492
k: 4 xk: [ 0.4, 0] fk: 15298.2881032
k: 5 xk: [ 0.5, 0] fk: 14896.6960872
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14896.6960872 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34435.2127284
k: 1 xk: [ 0.1, 0] fk: 23005.616111
k: 2 xk: [ 0.2, 0] fk: 15678.1163394
k: 3 xk: [ 0.3, 0] fk: 11189.9738566
k: 4 xk: [ 0.4, 0] fk: 9541.18866251
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9541.18866251 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 31683.9847331
k: 1 xk: [ 0.1, 0] fk: 23514.0970791
k: 2 xk: [ 0.2, 0] fk: 18109.8764812
k: 3 xk: [ 0.3, 0] fk: 14192.8198782
k: 4 xk: [ 0.4, 0] fk: 11762.9272701
k: 5 xk: [ 0.5, 0] fk: 10820.1986569
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10820.1986569 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 24164.5370766
k: 1 xk: [ 0.1, 0] fk: 18020.3030145
k: 2 xk: [ 0.2, 0] fk: 14225.3687247
k: 3 xk: [ 0.3, 0] fk: 11414.8705587
k: 4 xk: [ 0.4, 0] fk: 9588.80851655
k: 5 xk: [ 0.5, 0] fk: 8747.18259812
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8747.18259812 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 11277.3525666
k: 1 xk: [ 0.1, 0] fk: 7687.02751494
k: 2 xk: [ 0.2, 0] fk: 6336.83368525
k: 3 xk: [ 0.3, 0] fk: 5328.50982932
k: 4 xk: [ 0.4, 0] fk: 4662.05594716
k: 5 xk: [ 0.5, 0] fk: 4337.47203876
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4337.47203876 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 7097.25569836
k: 1 xk: [ 0.1, 0] fk: 4446.49286775
k: 2 xk: [ 0.2, 0] fk: 3731.97185812
k: 3 xk: [ 0.3, 0] fk: 3177.60917292
k: 4 xk: [ 0.4, 0] fk: 2783.40481212
k: 5 xk: [ 0.5, 0] fk: 2549.35877574
k: 6 xk: [ 0.6, 0] fk: 2475.47106376
k: 18 xk: [ 0.7, 50] fk: 1871.53032166
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (1871.53032166 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 15125.8852796
k: 1 xk: [ 0.1, 0] fk: 9179.68854377
k: 2 xk: [ 0.2, 0] fk: 7793.61580502
k: 3 xk: [ 0.3, 0] fk: 6738.72046287
k: 4 xk: [ 0.4, 0] fk: 6015.00251731
k: 5 xk: [ 0.5, 0] fk: 5622.46196835
k: 6 xk: [ 0.6, 0] fk: 5561.09881598
k: 18 xk: [ 0.7, 50] fk: 5016.6332737
k: 19 xk: [ 0.8, 50] fk: 4712.06742548
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (4712.06742548 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 19671.2796207
k: 1 xk: [ 0.1, 0] fk: 12173.5168307
k: 2 xk: [ 0.2, 0] fk: 10539.1690187
k: 3 xk: [ 0.3, 0] fk: 9269.15275435
k: 4 xk: [ 0.4, 0] fk: 8363.46803761
k: 5 xk: [ 0.5, 0] fk: 7822.1148685
k: 6 xk: [ 0.6, 0] fk: 7645.09324701
k: 17 xk: [ 0.6, 50] fk: 6188.70774101
k: 18 xk: [ 0.7, 50] fk: 4355.80165416
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (4355.80165416 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 9994.98830359
k: 1 xk: [ 0.1, 0] fk: 6281.59033399
k: 2 xk: [ 0.2, 0] fk: 5241.00997239
k: 3 xk: [ 0.3, 0] fk: 4452.03874174
k: 4 xk: [ 0.4, 0] fk: 3914.67664204
k: 5 xk: [ 0.5, 0] fk: 3628.92367331
k: 6 xk: [ 0.6, 0] fk: 3594.77983553
k: 18 xk: [ 0.7, 50] fk: 3320.66326327
k: 19 xk: [ 0.8, 50] fk: 3283.68535691
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3283.68535691 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 32826.5944821
k: 1 xk: [ 0.1, 0] fk: 23209.1392938
k: 2 xk: [ 0.2, 0] fk: 16629.3783666
k: 3 xk: [ 0.3, 0] fk: 12249.8987814
k: 4 xk: [ 0.4, 0] fk: 10070.7005381
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (10070.7005381 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 43873.4642648
k: 1 xk: [ 0.1, 0] fk: 30410.5958776
k: 2 xk: [ 0.2, 0] fk: 21359.933225
k: 3 xk: [ 0.3, 0] fk: 15515.4789918
k: 4 xk: [ 0.4, 0] fk: 12877.2331781
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12877.2331781 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 13778.9159658
k: 1 xk: [ 0.1, 0] fk: 10636.9310987
k: 2 xk: [ 0.2, 0] fk: 8606.1189946
k: 3 xk: [ 0.3, 0] fk: 7057.17631137
k: 4 xk: [ 0.4, 0] fk: 5990.10304902
k: 5 xk: [ 0.5, 0] fk: 5404.89920756
k: 6 xk: [ 0.6, 0] fk: 5301.56478698
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5301.56478698 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 16210.9940926
k: 1 xk: [ 0.1, 0] fk: 10109.8733405
k: 2 xk: [ 0.2, 0] fk: 6495.66835891
k: 3 xk: [ 0.3, 0] fk: 4390.34421079
k: 4 xk: [ 0.4, 0] fk: 3793.90089611
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3793.90089611 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 60645.9605372
k: 1 xk: [ 0.1, 0] fk: 48113.1006427
k: 2 xk: [ 0.2, 0] fk: 39162.8316546
k: 3 xk: [ 0.3, 0] fk: 32132.7714874
k: 4 xk: [ 0.4, 0] fk: 27022.9201412
k: 5 xk: [ 0.5, 0] fk: 23833.2776161
k: 6 xk: [ 0.6, 0] fk: 22563.8439119
k: 18 xk: [ 0.7, 50] fk: 22405.2696476
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22405.2696476 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 27574.9417359
k: 1 xk: [ 0.1, 0] fk: 19706.888794
k: 2 xk: [ 0.2, 0] fk: 14406.6851767
k: 3 xk: [ 0.3, 0] fk: 10696.233357
k: 4 xk: [ 0.4, 0] fk: 8575.53333477
k: 5 xk: [ 0.5, 0] fk: 8044.58511016
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8044.58511016 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23111.0357575
k: 1 xk: [ 0.1, 0] fk: 17189.7022675
k: 2 xk: [ 0.2, 0] fk: 13805.8676215
k: 3 xk: [ 0.3, 0] fk: 11198.6526482
k: 4 xk: [ 0.4, 0] fk: 9368.05734785
k: 5 xk: [ 0.5, 0] fk: 8314.08172029
k: 6 xk: [ 0.6, 0] fk: 8036.72576556
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8036.72576556 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 31430.6075613
k: 1 xk: [ 0.1, 0] fk: 25243.6927348
k: 2 xk: [ 0.2, 0] fk: 21400.8713774
k: 3 xk: [ 0.3, 0] fk: 18146.1033112
k: 4 xk: [ 0.4, 0] fk: 15479.3885363
k: 5 xk: [ 0.5, 0] fk: 13400.7270526
k: 6 xk: [ 0.6, 0] fk: 11910.1188601
k: 7 xk: [ 0.7, 0] fk: 11007.5639589
k: 8 xk: [ 0.8, 0] fk: 10693.0623488
k: 19 xk: [ 0.8, 50] fk: 10650.0180077
k: 20 xk: [ 0.9, 50] fk: 10605.9665006
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10605.9665006 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 35676.0478508
k: 1 xk: [ 0.1, 0] fk: 25362.019514
k: 2 xk: [ 0.2, 0] fk: 18138.4249451
k: 3 xk: [ 0.3, 0] fk: 13491.637874
k: 4 xk: [ 0.4, 0] fk: 11421.6583009
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11421.6583009 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 10160.3919098
k: 1 xk: [ 0.1, 0] fk: 7639.30295369
k: 2 xk: [ 0.2, 0] fk: 6004.48976447
k: 3 xk: [ 0.3, 0] fk: 4726.16150825
k: 4 xk: [ 0.4, 0] fk: 3804.31818501
k: 5 xk: [ 0.5, 0] fk: 3238.95979477
k: 6 xk: [ 0.6, 0] fk: 3030.08633752
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3030.08633752 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 37130.156336
k: 1 xk: [ 0.1, 0] fk: 30773.5640001
k: 2 xk: [ 0.2, 0] fk: 25903.5659598
k: 3 xk: [ 0.3, 0] fk: 21678.145292
k: 4 xk: [ 0.4, 0] fk: 18097.3019968
k: 5 xk: [ 0.5, 0] fk: 15161.036074
k: 6 xk: [ 0.6, 0] fk: 12869.3475237
k: 7 xk: [ 0.7, 0] fk: 11222.2363459
k: 8 xk: [ 0.8, 0] fk: 10219.7025407
k: 9 xk: [ 0.9, 0] fk: 9861.74610793
k: 19 xk: [ 0.8, 50] fk: 9743.51116368
k: 20 xk: [ 0.9, 50] fk: 9494.68476538
k: 31 xk: [ 0.9, 100] fk: 9385.67709387
k: 64 xk: [ 0.9, 250] fk: 9376.14613748
k: 75 xk: [ 0.9, 300] fk: 9297.79110681
k: 86 xk: [ 0.9, 350] fk: 9187.01389933
k: 97 xk: [ 0.9, 400] fk: 9059.85349099
k: 108 xk: [ 0.9, 450] fk: 8928.15534058
k: 119 xk: [ 0.9, 500] fk: 8799.19479648
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (8799.19479648 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 14378.6840735
k: 1 xk: [ 0.1, 0] fk: 8399.52791278
k: 2 xk: [ 0.2, 0] fk: 5039.32748224
k: 3 xk: [ 0.3, 0] fk: 3168.11625177
k: 4 xk: [ 0.4, 0] fk: 2785.89422137
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2785.89422137 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33336.0067229
k: 1 xk: [ 0.1, 0] fk: 26602.9947471
k: 2 xk: [ 0.2, 0] fk: 21568.1376862
k: 3 xk: [ 0.3, 0] fk: 17630.0326789
k: 4 xk: [ 0.4, 0] fk: 14788.6797251
k: 5 xk: [ 0.5, 0] fk: 13044.0788248
k: 6 xk: [ 0.6, 0] fk: 12396.2299781
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12396.2299781 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 74868.9214227
k: 1 xk: [ 0.1, 0] fk: 50020.2532151
k: 2 xk: [ 0.2, 0] fk: 32447.4626813
k: 3 xk: [ 0.3, 0] fk: 21239.765001
k: 4 xk: [ 0.4, 0] fk: 16397.160174
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16397.160174 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34510.7229589
k: 1 xk: [ 0.1, 0] fk: 26627.6419607
k: 2 xk: [ 0.2, 0] fk: 20973.6543214
k: 3 xk: [ 0.3, 0] fk: 16839.668889
k: 4 xk: [ 0.4, 0] fk: 14225.6856633
k: 5 xk: [ 0.5, 0] fk: 13131.7046444
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13131.7046444 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 20716.7146128
k: 1 xk: [ 0.1, 0] fk: 13265.0272157
k: 2 xk: [ 0.2, 0] fk: 8727.15753861
k: 3 xk: [ 0.3, 0] fk: 5855.29399648
k: 4 xk: [ 0.4, 0] fk: 4649.43658932
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4649.43658932 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 29155.8504053
k: 1 xk: [ 0.1, 0] fk: 22103.0405896
k: 2 xk: [ 0.2, 0] fk: 17387.4636785
k: 3 xk: [ 0.3, 0] fk: 13912.7472091
k: 4 xk: [ 0.4, 0] fk: 11678.8911812
k: 5 xk: [ 0.5, 0] fk: 10685.8955949
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10685.8955949 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 14516.4590835
k: 1 xk: [ 0.1, 0] fk: 10928.5701653
k: 2 xk: [ 0.2, 0] fk: 8870.73790487
k: 3 xk: [ 0.3, 0] fk: 7268.20609076
k: 4 xk: [ 0.4, 0] fk: 6120.97472293
k: 5 xk: [ 0.5, 0] fk: 5429.04380138
k: 6 xk: [ 0.6, 0] fk: 5192.41332611
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.41332611 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 141984.64917
k: 1 xk: [ 0.1, 0] fk: 102496.261982
k: 2 xk: [ 0.2, 0] fk: 73757.7478526
k: 3 xk: [ 0.3, 0] fk: 54569.0870801
k: 4 xk: [ 0.4, 0] fk: 44930.2796641
k: 5 xk: [ 0.5, 0] fk: 44841.3256046
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (44841.3256046 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 112660.585379
k: 1 xk: [ 0.1, 0] fk: 81916.0847604
k: 2 xk: [ 0.2, 0] fk: 59882.2853129
k: 3 xk: [ 0.3, 0] fk: 44909.7311567
k: 4 xk: [ 0.4, 0] fk: 36998.4222917
k: 5 xk: [ 0.5, 0] fk: 36148.358718
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (36148.358718 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 66368.7561133
k: 1 xk: [ 0.1, 0] fk: 53755.3594536
k: 2 xk: [ 0.2, 0] fk: 44470.7985577
k: 3 xk: [ 0.3, 0] fk: 36921.030357
k: 4 xk: [ 0.4, 0] fk: 31106.0548514
k: 5 xk: [ 0.5, 0] fk: 27025.872041
k: 6 xk: [ 0.6, 0] fk: 24680.4819256
k: 7 xk: [ 0.7, 0] fk: 24069.8845053
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24069.8845053 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 22572.9564775
k: 1 xk: [ 0.1, 0] fk: 16174.476814
k: 2 xk: [ 0.2, 0] fk: 12158.0492815
k: 3 xk: [ 0.3, 0] fk: 9363.43259809
k: 4 xk: [ 0.4, 0] fk: 7790.62676395
k: 5 xk: [ 0.5, 0] fk: 7439.63177903
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7439.63177903 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 139373.413104
k: 1 xk: [ 0.1, 0] fk: 82588.5572885
k: 2 xk: [ 0.2, 0] fk: 43957.4912618
k: 3 xk: [ 0.3, 0] fk: 21861.0392187
k: 4 xk: [ 0.4, 0] fk: 16299.2011591
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16299.2011591 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 188648.374744
k: 1 xk: [ 0.1, 0] fk: 126666.314793
k: 2 xk: [ 0.2, 0] fk: 82230.6553801
k: 3 xk: [ 0.3, 0] fk: 54328.641801
k: 4 xk: [ 0.4, 0] fk: 42960.2740553
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42960.2740553 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 156060.662069
k: 1 xk: [ 0.1, 0] fk: 108659.936595
k: 2 xk: [ 0.2, 0] fk: 74627.8960497
k: 3 xk: [ 0.3, 0] fk: 53077.5437017
k: 4 xk: [ 0.4, 0] fk: 44008.8795512
k: 114 xk: [ 0.4, 500] fk: 40740.7316644
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (40740.7316644 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 6601.70019207
k: 1 xk: [ 0.1, 0] fk: 4502.19260876
k: 2 xk: [ 0.2, 0] fk: 3264.61583415
k: 3 xk: [ 0.3, 0] fk: 2456.69212947
k: 4 xk: [ 0.4, 0] fk: 2078.4214947
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2078.4214947 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 24536.7604569
k: 1 xk: [ 0.1, 0] fk: 17039.4394883
k: 2 xk: [ 0.2, 0] fk: 11826.4296404
k: 3 xk: [ 0.3, 0] fk: 8506.38965914
k: 4 xk: [ 0.4, 0] fk: 7079.31954452
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7079.31954452 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23919.0952585
k: 1 xk: [ 0.1, 0] fk: 17239.444227
k: 2 xk: [ 0.2, 0] fk: 12603.5436644
k: 3 xk: [ 0.3, 0] fk: 9547.83288509
k: 4 xk: [ 0.4, 0] fk: 8072.31188905
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (8072.31188905 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 41472.5815614
k: 1 xk: [ 0.1, 0] fk: 34081.4966204
k: 2 xk: [ 0.2, 0] fk: 28412.6024817
k: 3 xk: [ 0.3, 0] fk: 23770.3636236
k: 4 xk: [ 0.4, 0] fk: 20154.7800463
k: 5 xk: [ 0.5, 0] fk: 17565.8517496
k: 6 xk: [ 0.6, 0] fk: 16003.5787336
k: 7 xk: [ 0.7, 0] fk: 15467.9609983
k: 18 xk: [ 0.7, 50] fk: 14832.4678915
k: 107 xk: [ 0.8, 450] fk: 14733.8859747
k: 117 xk: [ 0.7, 500] fk: 14398.6122
k: 118 xk: [ 0.8, 500] fk: 14357.953104
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (14357.953104 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 5334.4090188
k: 1 xk: [ 0.1, 0] fk: 3892.03407346
k: 2 xk: [ 0.2, 0] fk: 3102.91493374
k: 3 xk: [ 0.3, 0] fk: 2514.56856386
k: 4 xk: [ 0.4, 0] fk: 2126.99496381
k: 5 xk: [ 0.5, 0] fk: 1940.19413361
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1940.19413361 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23522.8259239
k: 1 xk: [ 0.1, 0] fk: 15367.5082935
k: 2 xk: [ 0.2, 0] fk: 10493.8299966
k: 3 xk: [ 0.3, 0] fk: 7361.38122012
k: 4 xk: [ 0.4, 0] fk: 5970.16196422
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5970.16196422 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 10757.5128385
k: 1 xk: [ 0.1, 0] fk: 7221.9681308
k: 2 xk: [ 0.2, 0] fk: 5413.67329467
k: 3 xk: [ 0.3, 0] fk: 4155.74340876
k: 4 xk: [ 0.4, 0] fk: 3448.17847307
k: 5 xk: [ 0.5, 0] fk: 3290.9784876
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3290.9784876 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 19403.0986304
k: 1 xk: [ 0.1, 0] fk: 13922.9525304
k: 2 xk: [ 0.2, 0] fk: 11386.9562967
k: 3 xk: [ 0.3, 0] fk: 9483.83202166
k: 4 xk: [ 0.4, 0] fk: 8213.57970535
k: 5 xk: [ 0.5, 0] fk: 7576.19934775
k: 6 xk: [ 0.6, 0] fk: 7571.69094886
k: 17 xk: [ 0.6, 50] fk: 7444.94613084
k: 18 xk: [ 0.7, 50] fk: 6933.86819498
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (6933.86819498 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33974.9388195
k: 1 xk: [ 0.1, 0] fk: 25528.2069218
k: 2 xk: [ 0.2, 0] fk: 19638.4747617
k: 3 xk: [ 0.3, 0] fk: 15475.7777018
k: 4 xk: [ 0.4, 0] fk: 13040.115742
k: 5 xk: [ 0.5, 0] fk: 12331.4888823
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12331.4888823 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34181.7067805
k: 1 xk: [ 0.1, 0] fk: 26775.7091908
k: 2 xk: [ 0.2, 0] fk: 21469.6998182
k: 3 xk: [ 0.3, 0] fk: 17434.5259793
k: 4 xk: [ 0.4, 0] fk: 14670.1876739
k: 5 xk: [ 0.5, 0] fk: 13176.6849021
k: 6 xk: [ 0.6, 0] fk: 12954.0176639
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12954.0176639 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 21988.153738
k: 1 xk: [ 0.1, 0] fk: 17025.9462156
k: 2 xk: [ 0.2, 0] fk: 13688.7683468
k: 3 xk: [ 0.3, 0] fk: 11099.2718218
k: 4 xk: [ 0.4, 0] fk: 9257.45664058
k: 5 xk: [ 0.5, 0] fk: 8163.32280316
k: 6 xk: [ 0.6, 0] fk: 7816.87030954
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.87030954 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 30593.5851764
k: 1 xk: [ 0.1, 0] fk: 22382.0755004
k: 2 xk: [ 0.2, 0] fk: 16496.6955823
k: 3 xk: [ 0.3, 0] fk: 12423.6083422
k: 4 xk: [ 0.4, 0] fk: 10162.8137804
k: 5 xk: [ 0.5, 0] fk: 9714.3118966
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9714.3118966 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 28846.7259313
k: 1 xk: [ 0.1, 0] fk: 22784.4819863
k: 2 xk: [ 0.2, 0] fk: 18276.2235486
k: 3 xk: [ 0.3, 0] fk: 14796.7706129
k: 4 xk: [ 0.4, 0] fk: 12346.123179
k: 5 xk: [ 0.5, 0] fk: 10924.281247
k: 6 xk: [ 0.6, 0] fk: 10531.2448169
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10531.2448169 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 70925.8752768
k: 1 xk: [ 0.1, 0] fk: 50121.3023587
k: 2 xk: [ 0.2, 0] fk: 35169.0237864
k: 3 xk: [ 0.3, 0] fk: 25156.2488925
k: 4 xk: [ 0.4, 0] fk: 20082.977677
k: 5 xk: [ 0.5, 0] fk: 19949.2101398
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19949.2101398 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 59467.0252757
k: 1 xk: [ 0.1, 0] fk: 46541.0137297
k: 2 xk: [ 0.2, 0] fk: 37265.7829545
k: 3 xk: [ 0.3, 0] fk: 30315.9930593
k: 4 xk: [ 0.4, 0] fk: 25691.6440441
k: 5 xk: [ 0.5, 0] fk: 23392.7359089
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23392.7359089 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 42012.5196458
k: 1 xk: [ 0.1, 0] fk: 35441.5437671
k: 2 xk: [ 0.2, 0] fk: 30787.8782669
k: 3 xk: [ 0.3, 0] fk: 26628.809577
k: 4 xk: [ 0.4, 0] fk: 22964.3376973
k: 5 xk: [ 0.5, 0] fk: 19794.462628
k: 6 xk: [ 0.6, 0] fk: 17119.1843689
k: 7 xk: [ 0.7, 0] fk: 14938.5029202
k: 8 xk: [ 0.8, 0] fk: 13252.4182817
k: 9 xk: [ 0.9, 0] fk: 12060.9304535
k: 10 xk: [ 1, 0] fk: 11364.0394357
k: 31 xk: [ 0.9, 100] fk: 11239.6178458
k: 42 xk: [ 0.9, 150] fk: 11216.0639123
k: 64 xk: [ 0.9, 250] fk: 11167.4168591
k: 75 xk: [ 0.9, 300] fk: 11058.9135502
k: 86 xk: [ 0.9, 350] fk: 10909.2485252
k: 97 xk: [ 0.9, 400] fk: 10739.170682
k: 108 xk: [ 0.9, 450] fk: 10564.1801899
k: 119 xk: [ 0.9, 500] fk: 10393.7520518
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (10393.7520518 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 53091.4390749
k: 1 xk: [ 0.1, 0] fk: 39275.0806006
k: 2 xk: [ 0.2, 0] fk: 29794.4782661
k: 3 xk: [ 0.3, 0] fk: 23208.0639422
k: 4 xk: [ 0.4, 0] fk: 19515.837629
k: 5 xk: [ 0.5, 0] fk: 18717.7993265
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18717.7993265 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 100711.310967
k: 1 xk: [ 0.1, 0] fk: 71913.7189589
k: 2 xk: [ 0.2, 0] fk: 51365.1561599
k: 3 xk: [ 0.3, 0] fk: 37700.7354138
k: 4 xk: [ 0.4, 0] fk: 30920.4567207
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30920.4567207 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33350.0780338
k: 1 xk: [ 0.1, 0] fk: 24327.8524766
k: 2 xk: [ 0.2, 0] fk: 18354.0614007
k: 3 xk: [ 0.3, 0] fk: 14258.1798916
k: 4 xk: [ 0.4, 0] fk: 12040.2079493
k: 5 xk: [ 0.5, 0] fk: 11700.1455739
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11700.1455739 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 37039.1682285
k: 1 xk: [ 0.1, 0] fk: 28150.8425759
k: 2 xk: [ 0.2, 0] fk: 23100.413622
k: 3 xk: [ 0.3, 0] fk: 19184.0614291
k: 4 xk: [ 0.4, 0] fk: 16401.7859973
k: 5 xk: [ 0.5, 0] fk: 14753.5873266
k: 6 xk: [ 0.6, 0] fk: 14239.4654169
k: 17 xk: [ 0.6, 50] fk: 13361.983139
k: 18 xk: [ 0.7, 50] fk: 12911.7334733
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (12911.7334733 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 63963.0178642
k: 1 xk: [ 0.1, 0] fk: 46796.1428101
k: 2 xk: [ 0.2, 0] fk: 34677.850792
k: 3 xk: [ 0.3, 0] fk: 26224.6677409
k: 4 xk: [ 0.4, 0] fk: 21436.5936568
k: 5 xk: [ 0.5, 0] fk: 20313.6285396
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20313.6285396 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 90916.0115374
k: 1 xk: [ 0.1, 0] fk: 71705.5146785
k: 2 xk: [ 0.2, 0] fk: 56997.3375513
k: 3 xk: [ 0.3, 0] fk: 46016.4722501
k: 4 xk: [ 0.4, 0] fk: 38762.918775
k: 5 xk: [ 0.5, 0] fk: 35236.6771259
k: 17 xk: [ 0.6, 50] fk: 34332.010094
k: 104 xk: [ 0.5, 450] fk: 34313.9892104
k: 105 xk: [ 0.6, 450] fk: 33441.3113007
k: 115 xk: [ 0.5, 500] fk: 31124.1870426
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (31124.1870426 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 55156.7500081
k: 1 xk: [ 0.1, 0] fk: 44197.6357673
k: 2 xk: [ 0.2, 0] fk: 36342.4817413
k: 3 xk: [ 0.3, 0] fk: 30062.8841214
k: 4 xk: [ 0.4, 0] fk: 25358.8429074
k: 5 xk: [ 0.5, 0] fk: 22230.3580994
k: 6 xk: [ 0.6, 0] fk: 20677.4296974
k: 18 xk: [ 0.7, 50] fk: 20166.8905238
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20166.8905238 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 27563.6493743
k: 1 xk: [ 0.1, 0] fk: 19619.2607888
k: 2 xk: [ 0.2, 0] fk: 14605.6829403
k: 3 xk: [ 0.3, 0] fk: 11180.1608592
k: 4 xk: [ 0.4, 0] fk: 9342.69454548
k: 5 xk: [ 0.5, 0] fk: 9093.28399919
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (9093.28399919 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 13953.1286165
k: 1 xk: [ 0.1, 0] fk: 9471.89249067
k: 2 xk: [ 0.2, 0] fk: 6648.1115501
k: 3 xk: [ 0.3, 0] fk: 4791.10995168
k: 4 xk: [ 0.4, 0] fk: 3900.88769539
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3900.88769539 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 120128.634826
k: 1 xk: [ 0.1, 0] fk: 94453.6140658
k: 2 xk: [ 0.2, 0] fk: 74670.4729124
k: 3 xk: [ 0.3, 0] fk: 60096.987735
k: 4 xk: [ 0.4, 0] fk: 50733.1585335
k: 5 xk: [ 0.5, 0] fk: 46578.9853079
k: 16 xk: [ 0.5, 50] fk: 43824.2133651
k: 82 xk: [ 0.5, 350] fk: 41503.1702452
k: 92 xk: [ 0.4, 400] fk: 41375.9232929
k: 93 xk: [ 0.5, 400] fk: 38314.5885641
k: 103 xk: [ 0.4, 450] fk: 36684.3465748
k: 104 xk: [ 0.5, 450] fk: 35261.0625351
k: 114 xk: [ 0.4, 500] fk: 32446.4930098
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (32446.4930098 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 29989.6643315
k: 1 xk: [ 0.1, 0] fk: 24493.7243466
k: 2 xk: [ 0.2, 0] fk: 20773.7342534
k: 3 xk: [ 0.3, 0] fk: 17631.3089668
k: 4 xk: [ 0.4, 0] fk: 15066.4484869
k: 5 xk: [ 0.5, 0] fk: 13079.1528135
k: 6 xk: [ 0.6, 0] fk: 11669.4219468
k: 7 xk: [ 0.7, 0] fk: 10837.2558868
k: 8 xk: [ 0.8, 0] fk: 10582.6546333
k: 19 xk: [ 0.8, 50] fk: 9970.63388806
k: 108 xk: [ 0.9, 450] fk: 9961.72826892
k: 119 xk: [ 0.9, 500] fk: 9852.95232303
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (9852.95232303 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 48183.6562985
k: 1 xk: [ 0.1, 0] fk: 38628.676714
k: 2 xk: [ 0.2, 0] fk: 31372.8116825
k: 3 xk: [ 0.3, 0] fk: 25656.0239004
k: 4 xk: [ 0.4, 0] fk: 21478.3133675
k: 5 xk: [ 0.5, 0] fk: 18839.6800839
k: 6 xk: [ 0.6, 0] fk: 17740.1240497
k: 17 xk: [ 0.6, 50] fk: 17457.960652
k: 18 xk: [ 0.7, 50] fk: 17394.432071
k: 117 xk: [ 0.7, 500] fk: 16837.7046882
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (16837.7046882 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23132.7425346
k: 1 xk: [ 0.1, 0] fk: 18898.2221552
k: 2 xk: [ 0.2, 0] fk: 16083.495992
k: 3 xk: [ 0.3, 0] fk: 13644.2359594
k: 4 xk: [ 0.4, 0] fk: 11580.4420576
k: 5 xk: [ 0.5, 0] fk: 9892.11428644
k: 6 xk: [ 0.6, 0] fk: 8579.25264605
k: 7 xk: [ 0.7, 0] fk: 7641.85713637
k: 8 xk: [ 0.8, 0] fk: 7079.92775742
k: 9 xk: [ 0.9, 0] fk: 6893.46450918
k: 19 xk: [ 0.8, 50] fk: 6569.96343998
k: 20 xk: [ 0.9, 50] fk: 6511.67271166
k: 31 xk: [ 0.9, 100] fk: 6394.56669306
k: 75 xk: [ 0.9, 300] fk: 6377.18229176
k: 86 xk: [ 0.9, 350] fk: 6301.33549671
k: 97 xk: [ 0.9, 400] fk: 6211.3397401
k: 108 xk: [ 0.9, 450] fk: 6117.57577408
k: 119 xk: [ 0.9, 500] fk: 6026.3625449
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6026.3625449 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 36898.88387
k: 1 xk: [ 0.1, 0] fk: 29188.1831019
k: 2 xk: [ 0.2, 0] fk: 24860.7578457
k: 3 xk: [ 0.3, 0] fk: 21206.8409318
k: 4 xk: [ 0.4, 0] fk: 18226.4323603
k: 5 xk: [ 0.5, 0] fk: 15919.532131
k: 6 xk: [ 0.6, 0] fk: 14286.1402441
k: 7 xk: [ 0.7, 0] fk: 13326.2566994
k: 8 xk: [ 0.8, 0] fk: 13039.8814971
k: 18 xk: [ 0.7, 50] fk: 11552.3463497
k: 19 xk: [ 0.8, 50] fk: 11243.4810401
k: 97 xk: [ 0.9, 400] fk: 11188.6759628
k: 108 xk: [ 0.9, 450] fk: 11096.1750059
k: 118 xk: [ 0.8, 500] fk: 10975.4769597
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (10975.4769597 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 40987.1607828
k: 1 xk: [ 0.1, 0] fk: 25529.4062284
k: 2 xk: [ 0.2, 0] fk: 24097.104562
k: 3 xk: [ 0.3, 0] fk: 23178.8819216
k: 4 xk: [ 0.4, 0] fk: 22774.7383073
k: 15 xk: [ 0.4, 50] fk: 17184.4897579
k: 16 xk: [ 0.5, 50] fk: 6314.00738975
k: 17 xk: [ 0.6, 50] fk: 5061.11307685
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (5061.11307685 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 45789.3602829
k: 1 xk: [ 0.1, 0] fk: 29494.8844257
k: 2 xk: [ 0.2, 0] fk: 28976.1193259
k: 3 xk: [ 0.3, 0] fk: 28735.4751754
k: 15 xk: [ 0.4, 50] fk: 7398.32928523
k: 16 xk: [ 0.5, 50] fk: 1951.98342778
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (1951.98342778 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 55284.1384162
k: 1 xk: [ 0.1, 0] fk: 42669.3368942
k: 2 xk: [ 0.2, 0] fk: 42512.0085314
k: 13 xk: [ 0.2, 50] fk: 11714.5660954
k: 14 xk: [ 0.3, 50] fk: 835.864298566
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (835.864298566 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 135177.865875
k: 1 xk: [ 0.1, 0] fk: 113890.174458
k: 2 xk: [ 0.2, 0] fk: 111502.715523
k: 3 xk: [ 0.3, 0] fk: 110854.851081
k: 11 xk: [ 0, 50] fk: 98792.66173
k: 12 xk: [ 0.1, 50] fk: 9629.2606458
k: 13 xk: [ 0.2, 50] fk: 4245.32591594
k: 24 xk: [ 0.2, 100] fk: 3619.36982584
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (3619.36982584 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 17458.745706711263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 17458.7457067
Parameter values: [0.50318835309461718, 12.899153030531982]
Function value: 16094.350800196738
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.503188353094617, 12.899153030531982])
fk: 16594.350800196738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50319, 12.899] fk: 16594.3508002
Parameter values: [0.50318835309529997, 12.899153030853094]
Function value: 16594.350800196735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.5031883530953 , 12.899153030853094])
fk: 16594.350800196735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50319, 12.899] fk: 16594.3508002
Parameter values: [0.50318835309529997, 12.899153030853094]
Function value: 16594.350800196735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.50318835309529997, 12.899153030853094]
Function value: 16594.350800196735
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (16594.3508002 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 500.000000000000114])
fk: 25066.22816148631
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 500] fk: 25066.2281615
Parameter values: [0.21903647680684676, 2214.9154543088266]
Function value: 780.89679652097561
Iterations: 7
Function calls: 16
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.190364768068468e-01, 2.214915454308827e+03])
fk: 780.89679652097561
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2214.9] fk: 780.896796521
Parameter values: [0.21903607487382701, 2214.957372925589]
Function value: 780.89679400823775
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.190360748738270e-01, 2.214957372925589e+03])
fk: 780.89679400823775
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2215] fk: 780.896794008
Parameter values: [0.21903607487382656, 2214.9573729256354]
Function value: 780.89679400823729
Iterations: 1
Function calls: 19
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.190360748738266e-01, 2.214957372925635e+03])
fk: 780.89679400823729
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2215] fk: 780.896794008
Parameter values: [0.21903607487382656, 2214.9573729256354]
Function value: 780.89679400823729
Iterations: 1
Function calls: 27
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.21903607487382656, 2214.9573729256354]
Function value: 780.89679400823729
Iterations: 10
Function calls: 65
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (780.896794008 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 14896.696087230728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 14896.6960872
Parameter values: [0.46372063775643346, 7.1887948528183294]
Function value: 13969.451982981467
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.463720637756433, 7.188794852818329])
fk: 14469.451982981467
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888] fk: 14469.451983
Parameter values: [0.46372063775643352, 7.1887948528183676]
Function value: 14469.451982981465
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.463720637756434, 7.188794852818368])
fk: 14469.451982981465
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888] fk: 14469.451983
Parameter values: [0.46372063775644345, 7.1887948528232419]
Function value: 14469.451982981465
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46372063775644345, 7.1887948528232419]
Function value: 14469.451982981465
Iterations: 7
Function calls: 24
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14469.451983 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 9541.1886625134284
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 9541.18866251
Parameter values: [0.40775962345931216, 6.1819815348169032]
Function value: 8608.3577772698154
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.407759623459312, 6.181981534816903])
fk: 9108.3577772698154
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182] fk: 9108.35777727
Parameter values: [0.40775965159541849, 6.1819843116712985]
Function value: 9108.3577772696553
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.407759651595418, 6.181984311671298])
fk: 9108.3577772696553
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182] fk: 9108.35777727
Parameter values: [0.40775965159542005, 6.1819843116719229]
Function value: 9108.3577772696535
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.40775965159542 , 6.181984311671923])
fk: 9108.3577772696535
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182] fk: 9108.35777727
Parameter values: [0.40775965159542005, 6.1819843116719229]
Function value: 9108.3577772696535
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.40775965159542005, 6.1819843116719229]
Function value: 9108.3577772696535
Iterations: 7
Function calls: 20
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9108.35777727 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 10820.198656865867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 10820.1986569
Parameter values: [0.5135820846000223, 9.8244638477532362]
Function value: 9830.4602513122063
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.513582084600022, 9.824463847753236])
fk: 10330.460251312206
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8245] fk: 10330.4602513
Parameter values: [0.51358208461299126, 9.8244638536653373]
Function value: 10330.460251312204
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.513582084612991, 9.824463853665337])
fk: 10330.460251312204
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8245] fk: 10330.4602513
Parameter values: [0.51358208461299126, 9.8244638536653319]
Function value: 10330.460251312203
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.513582084612991, 9.824463853665332])
fk: 10330.460251312203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8245] fk: 10330.4602513
Parameter values: [0.51358208461299126, 9.8244638536653319]
Function value: 10330.460251312203
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.51358208461299126, 9.8244638536653319]
Function value: 10330.460251312203
Iterations: 8
Function calls: 24
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10330.4602513 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 8747.1825981243474
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 8747.18259812
Parameter values: [0.53580155618553982, 8.9649978411331421]
Function value: 7799.9002987410804
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.53580155618554 , 8.964997841133142])
fk: 8299.9002987410804
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5358, 8.965] fk: 8299.90029874
Parameter values: [0.5358015566117641, 8.9649980392026318]
Function value: 8299.9002987410768
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.535801556611764, 8.964998039202632])
fk: 8299.9002987410768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5358, 8.965] fk: 8299.90029874
Parameter values: [0.5358015566117641, 8.9649980392026336]
Function value: 8299.9002987410768
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5358015566117641, 8.9649980392026336]
Function value: 8299.9002987410768
Iterations: 7
Function calls: 18
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8299.90029874 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 4337.4720387558336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 4337.47203876
Parameter values: [0.54579448100339645, 13.460925054926268]
Function value: 3038.2365517328276
Iterations: 6
Function calls: 15
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.545794481003396, 13.460925054926268])
fk: 3538.2365517328276
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54579, 13.461] fk: 3538.23655173
Parameter values: [0.54579448102858263, 13.460925057471446]
Function value: 3538.2365517328267
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.545794481028583, 13.460925057471446])
fk: 3538.2365517328267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54579, 13.461] fk: 3538.23655173
Parameter values: [0.54579448102858263, 13.460925057471446]
Function value: 3538.2365517328267
Iterations: 1
Function calls: 29
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54579448102858263, 13.460925057471446]
Function value: 3538.2365517328267
Iterations: 8
Function calls: 51
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (3538.23655173 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 1871.5303216573768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 1871.53032166
Parameter values: [0.59518546606958, 20.273721955434212]
Function value: 1574.1481039970222
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.59518546606958 , 20.273721955434212])
fk: 1574.1481039970222
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59519, 20.274] fk: 1574.148104
Parameter values: [0.59518546607756662, 20.273721958234283]
Function value: 1574.1481039970222
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59518546607756662, 20.273721958234283]
Function value: 1574.1481039970222
Iterations: 6
Function calls: 17
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (1574.148104 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 50.000000000000007])
fk: 4712.0674254790583
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 50] fk: 4712.06742548
Parameter values: [0.56902943763332159, 15.400763066883185]
Function value: 3800.0232601973066
Iterations: 6
Function calls: 16
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.569029437633322, 15.400763066883185])
fk: 3800.0232601973066
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56903, 15.401] fk: 3800.0232602
Parameter values: [0.5690298631340629, 15.400806450897589]
Function value: 3800.0232601924313
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.569029863134063, 15.400806450897589])
fk: 3800.0232601924313
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56903, 15.401] fk: 3800.02326019
Parameter values: [0.56902986313421744, 15.400806450918317]
Function value: 3800.0232601924313
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56902986313421744, 15.400806450918317]
Function value: 3800.0232601924313
Iterations: 8
Function calls: 25
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (3800.02326019 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 4355.801654161919
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 4355.80165416
Parameter values: [0.59770979384324852, 25.819832255257033]
Function value: 4022.0748974278372
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.597709793843249, 25.819832255257033])
fk: 4022.0748974278372
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82] fk: 4022.07489743
Parameter values: [0.59770979389960421, 25.819832262571019]
Function value: 4022.0748974278372
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59770979389960421, 25.819832262571019]
Function value: 4022.0748974278372
Iterations: 6
Function calls: 17
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (4022.07489743 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 50.000000000000007])
fk: 3283.6853569083055
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 50] fk: 3283.68535691
Parameter values: [0.56405035123565517, 15.215850309791721]
Function value: 2564.2561998489155
Iterations: 5
Function calls: 14
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.564050351235655, 15.215850309791721])
fk: 2564.2561998489155
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56405, 15.216] fk: 2564.25619985
Parameter values: [0.56405027103273997, 15.215834692999039]
Function value: 2564.2561998483875
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.56405027103274 , 15.215834692999039])
fk: 2564.2561998483875
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56405, 15.216] fk: 2564.25619985
Parameter values: [0.56405027103273997, 15.215834692999044]
Function value: 2564.2561998483875
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56405027103273997, 15.215834692999044]
Function value: 2564.2561998483875
Iterations: 7
Function calls: 32
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (2564.25619985 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 10070.700538052157
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 10070.7005381
Parameter values: [0.44886429386462401, 7.7914506396046175]
Function value: 8969.1835165584107
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.448864293864624, 7.791450639604617])
fk: 9469.1835165584107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915] fk: 9469.18351656
Parameter values: [0.44886429386463861, 7.7914506396113898]
Function value: 9469.1835165584107
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.448864293864639, 7.79145063961139 ])
fk: 9469.1835165584107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915] fk: 9469.18351656
Parameter values: [0.44886429386463855, 7.7914506396113898]
Function value: 9469.1835165584089
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.448864293864639, 7.79145063961139 ])
fk: 9469.1835165584089
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915] fk: 9469.18351656
Parameter values: [0.44886429386463855, 7.791450639611404]
Function value: 9469.1835165584089
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44886429386463855, 7.791450639611404]
Function value: 9469.1835165584089
Iterations: 8
Function calls: 21
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (9469.18351656 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 12877.233178063123
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 12877.2331781
Parameter values: [0.43215561403987729, 4.616902576078024]
Function value: 11953.587712455719
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.432155614039877, 4.616902576078024])
fk: 12453.587712455719
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169] fk: 12453.5877125
Parameter values: [0.43215562483615816, 4.6169036489319044]
Function value: 12453.587712455694
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.432155624836158, 4.616903648931904])
fk: 12453.587712455694
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169] fk: 12453.5877125
Parameter values: [0.43215562483615838, 4.6169036489319994]
Function value: 12453.58771245569
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.432155624836158, 4.616903648931999])
fk: 12453.58771245569
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169] fk: 12453.5877125
Parameter values: [0.43215562483615833, 4.6169036489319977]
Function value: 12453.587712455688
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 0.432155624836158, 4.616903648931998])
fk: 12453.587712455688
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169] fk: 12453.5877125
Parameter values: [0.43215562483615833, 4.6169036489319994]
Function value: 12453.587712455688
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43215562483615833, 4.6169036489319994]
Function value: 12453.587712455688
Iterations: 8
Function calls: 23
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12453.5877125 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 5301.5647869842051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 5301.56478698
Parameter values: [0.57175891500833231, 6.6070120950675397]
Function value: 4681.9393353233354
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.571758915008332, 6.60701209506754 ])
fk: 5181.9393353233354
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607] fk: 5181.93933532
Parameter values: [0.5717589150086414, 6.6070120952188249]
Function value: 5181.9393353233336
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.571758915008641, 6.607012095218825])
fk: 5181.9393353233336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607] fk: 5181.93933532
Parameter values: [0.5717589150086414, 6.6070120952188249]
Function value: 5181.9393353233336
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5717589150086414, 6.6070120952188249]
Function value: 5181.9393353233336
Iterations: 7
Function calls: 18
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5181.93933532 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 3793.9008961135901
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 3793.90089611
Parameter values: [0.38936068612968161, 2.1685014792069239]
Function value: 3209.7003682320519
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.389360686129682, 2.168501479206924])
fk: 3709.7003682320519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685] fk: 3709.70036823
Parameter values: [0.38936068655023731, 2.1685014955035644]
Function value: 3709.7003682320515
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.389360686550237, 2.168501495503564])
fk: 3709.7003682320515
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685] fk: 3709.70036823
Parameter values: [0.38936068655023737, 2.1685014955035635]
Function value: 3709.700368232051
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.389360686550237, 2.168501495503564])
fk: 3709.700368232051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685] fk: 3709.70036823
Parameter values: [0.38936068655023737, 2.1685014955035653]
Function value: 3709.700368232051
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38936068655023737, 2.1685014955035653]
Function value: 3709.700368232051
Iterations: 7
Function calls: 19
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3709.70036823 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 22405.269647623354
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 22405.2696476
Parameter values: [0.61623800894780101, 21.476767690310169]
Function value: 21393.271966446762
Iterations: 4
Function calls: 10
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.616238008947801, 21.476767690310169])
fk: 21393.271966446762
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477] fk: 21393.2719664
Parameter values: [0.61623802747712431, 21.476781564693002]
Function value: 21393.271966446391
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.616238027477124, 21.476781564693002])
fk: 21393.271966446391
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477] fk: 21393.2719664
Parameter values: [0.61623802747712642, 21.476781564693628]
Function value: 21393.271966446388
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.616238027477126, 21.476781564693628])
fk: 21393.271966446388
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477] fk: 21393.2719664
Parameter values: [0.61623802747713008, 21.476781564694729]
Function value: 21393.271966446388
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.61623802747713008, 21.476781564694729]
Function value: 21393.271966446388
Iterations: 7
Function calls: 24
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (21393.2719664 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 8044.5851101603221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 8044.58511016
Parameter values: [0.48322128068821035, 7.7817451671770126]
Function value: 7206.6181083119145
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.48322128068821 , 7.781745167177013])
fk: 7706.6181083119145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817] fk: 7706.61810831
Parameter values: [0.48322129632182231, 7.7817470435072504]
Function value: 7706.6181083118845
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.483221296321822, 7.78174704350725 ])
fk: 7706.6181083118845
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817] fk: 7706.61810831
Parameter values: [0.48322129632182292, 7.7817470435074787]
Function value: 7706.6181083118836
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.483221296321823, 7.781747043507479])
fk: 7706.6181083118836
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817] fk: 7706.61810831
Parameter values: [0.48322129632182287, 7.7817470435074831]
Function value: 7706.6181083118818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 0.483221296321823, 7.781747043507483])
fk: 7706.6181083118818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817] fk: 7706.61810831
Parameter values: [0.48322129632182287, 7.781747043507484]
Function value: 7706.6181083118818
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48322129632182287, 7.781747043507484]
Function value: 7706.6181083118818
Iterations: 8
Function calls: 23
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (7706.61810831 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 8036.7257655587882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 8036.72576556
Parameter values: [0.58585656862695912, 10.329840564804361]
Function value: 7088.1929072346184
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.585856568626959, 10.329840564804361])
fk: 7588.1929072346184
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33] fk: 7588.19290723
Parameter values: [0.58585673109068892, 10.329907175708994]
Function value: 7588.1929072198245
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.585856731090689, 10.329907175708994])
fk: 7588.1929072198245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33] fk: 7588.19290722
Parameter values: [0.58585673109232317, 10.329907175896759]
Function value: 7588.1929072198191
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.585856731092323, 10.329907175896759])
fk: 7588.1929072198191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33] fk: 7588.19290722
Parameter values: [0.58585673109232317, 10.329907175896764]
Function value: 7588.1929072198191
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58585673109232317, 10.329907175896764]
Function value: 7588.1929072198191
Iterations: 8
Function calls: 20
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (7588.19290722 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 50.000000000000007])
fk: 10605.966500561553
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 50] fk: 10605.9665006
Parameter values: [0.80205678820758153, 24.894413461842213]
Function value: 10316.117069524049
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.802056788207582, 24.894413461842213])
fk: 10316.117069524049
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894] fk: 10316.1170695
Parameter values: [0.80205678821303095, 24.894413468147317]
Function value: 10316.117069524047
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.802056788213031, 24.894413468147317])
fk: 10316.117069524047
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894] fk: 10316.1170695
Parameter values: [0.80205678821303095, 24.89441346814732]
Function value: 10316.117069524047
Iterations: 1
Function calls: 31
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80205678821303095, 24.89441346814732]
Function value: 10316.117069524047
Iterations: 7
Function calls: 52
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10316.1170695 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 11421.658300851494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 11421.6583009
Parameter values: [0.4302932898464828, 4.3899065433642388]
Function value: 10679.189136494915
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.430293289846483, 4.389906543364239])
fk: 11179.189136494915
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899] fk: 11179.1891365
Parameter values: [0.43029329610141137, 4.3899074994776237]
Function value: 11179.189136494906
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.430293296101411, 4.389907499477624])
fk: 11179.189136494906
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899] fk: 11179.1891365
Parameter values: [0.43029329610141154, 4.3899074994776486]
Function value: 11179.189136494906
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43029329610141154, 4.3899074994776486]
Function value: 11179.189136494906
Iterations: 6
Function calls: 16
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11179.1891365 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 3030.0863375220893
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 3030.08633752
Parameter values: [0.60850763292640919, 7.9681087964930324]
Function value: 2445.7285051197459
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.608507632926409, 7.968108796493032])
fk: 2945.7285051197459
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60851, 7.9681] fk: 2945.72850512
Parameter values: [0.60850763292640919, 7.9681087964930635]
Function value: 2945.7285051197459
Iterations: 1
Function calls: 19
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.608507632926409, 7.968108796493063])
fk: 2945.7285051197459
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60851, 7.9681] fk: 2945.72850512
Parameter values: [0.60850763292641008, 7.9681087964935591]
Function value: 2945.7285051197459
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60850763292641008, 7.9681087964935591]
Function value: 2945.7285051197459
Iterations: 7
Function calls: 45
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (2945.72850512 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114])
fk: 8799.1947964824103
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500] fk: 8799.19479648
Parameter values: [-5.421124784837114e-05, 9191.6631094419299]
Function value: 21.817605014871344
Iterations: 13
Function calls: 34
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ -5.421124784837114e-05, 9.191663109441930e+03])
fk: 21.81745807190168
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -5.4211e-05, 9191.7] fk: 21.8180458438
Parameter values: [-1.6961321267248497e-07, 9190.8445188094483]
Function value: 21.817752940734916
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ -1.696132126724850e-07, 9.190844518809448e+03])
fk: 21.817752018363663
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.6961e-07, 9190.8] fk: 21.8177529494
Parameter values: [-2.4978522554561035e-10, 9190.8419224224945]
Function value: 21.817752943620341
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -2.497852255456103e-10, 9.190841922422494e+03])
fk: 21.817752942257737
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.4979e-10, 9190.8] fk: 21.8177529436
Parameter values: [-1.8171608121967676e-13, 9190.8419186030933]
Function value: 21.817752943620217
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -1.817160812196768e-13, 9.190841918603093e+03])
fk: 21.817752943619226
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.8172e-13, 9190.8] fk: 21.8177529436
Parameter values: [-1.817159079844155e-13, 9190.8419186030933]
Function value: 21.817752943620217
Iterations: 1
Function calls: 23
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-1.817159079844155e-13, 9190.8419186030933]
Function value: 21.817752943619226
Iterations: 18
Function calls: 71
Gradient calls: 23
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (21.8177529436 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 2785.8942213662008
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 2785.89422137
Parameter values: [0.37538894232277531, 2.3471285262666695]
Function value: 2136.9500149212363
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.375388942322775, 2.347128526266669])
fk: 2636.9500149212363
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37539, 2.3471] fk: 2636.95001492
Parameter values: [0.37538894232729908, 2.3471285263999357]
Function value: 2636.9500149212363
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.375388942327299, 2.347128526399936])
fk: 2636.9500149212363
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37539, 2.3471] fk: 2636.95001492
Parameter values: [0.37538894234426323, 2.3471285268996849]
Function value: 2636.9500149212363
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.37538894234426323, 2.3471285268996849]
Function value: 2636.9500149212363
Iterations: 6
Function calls: 21
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2636.95001492 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 12396.229978120295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 12396.2299781
Parameter values: [0.60936731752276985, 15.707705271472062]
Function value: 11556.345837274597
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.60936731752277 , 15.707705271472062])
fk: 12056.345837274597
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60937, 15.708] fk: 12056.3458373
Parameter values: [0.60936731753808526, 15.707705280762488]
Function value: 12056.345837274595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.609367317538085, 15.707705280762488])
fk: 12056.345837274595
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60937, 15.708] fk: 12056.3458373
Parameter values: [0.60936731753808504, 15.707705280762488]
Function value: 12056.345837274595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60936731753808504, 15.707705280762488]
Function value: 12056.345837274595
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12056.3458373 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 16397.160174027202
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 16397.160174
Parameter values: [0.42539765752362974, 6.8669971207587794]
Function value: 15298.94710239738
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.42539765752363 , 6.866997120758779])
fk: 15798.94710239738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.867] fk: 15798.9471024
Parameter values: [0.42539765752363862, 6.8669971207634228]
Function value: 15798.94710239738
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.425397657523639, 6.866997120763423])
fk: 15798.94710239738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.867] fk: 15798.9471024
Parameter values: [0.42539765752363862, 6.8669971207634219]
Function value: 15798.94710239738
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42539765752363862, 6.8669971207634219]
Function value: 15798.94710239738
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (15798.9471024 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 13131.70464441924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 13131.7046444
Parameter values: [0.52250659591319981, 11.120327652290401]
Function value: 12232.447479111999
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.5225065959132 , 11.120327652290401])
fk: 12732.447479111999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12] fk: 12732.4474791
Parameter values: [0.52250659591413517, 11.120327662765655]
Function value: 12732.447479111999
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.522506595914135, 11.120327662765655])
fk: 12732.447479111999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12] fk: 12732.4474791
Parameter values: [0.52250659591483684, 11.120327670622098]
Function value: 12732.447479111994
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 0.522506595914837, 11.120327670622098])
fk: 12732.447479111994
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12] fk: 12732.4474791
Parameter values: [0.5225065959148405, 11.120327670663016]
Function value: 12732.447479111994
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5225065959148405, 11.120327670663016]
Function value: 12732.447479111994
Iterations: 8
Function calls: 29
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (12732.4474791 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 4649.4365893184213
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 4649.43658932
Parameter values: [0.42190398580046085, 5.0995051296282634]
Function value: 3831.6998178869844
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.421903985800461, 5.099505129628263])
fk: 4331.6998178869844
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4219, 5.0995] fk: 4331.69981789
Parameter values: [0.42190401221073603, 5.0995068076917347]
Function value: 4331.6998178869126
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.421904012210736, 5.099506807691735])
fk: 4331.6998178869126
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4219, 5.0995] fk: 4331.69981789
Parameter values: [0.42190401221073603, 5.0995068076917445]
Function value: 4331.6998178869126
Iterations: 1
Function calls: 8
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42190401221073603, 5.0995068076917445]
Function value: 4331.6998178869126
Iterations: 6
Function calls: 20
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4331.69981789 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 10685.89559493526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 10685.8955949
Parameter values: [0.53034406465591777, 7.4461257477091527]
Function value: 9865.9275956221663
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.530344064655918, 7.446125747709153])
fk: 10365.927595622166
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461] fk: 10365.9275956
Parameter values: [0.5303440646559181, 7.446125747709277]
Function value: 10365.927595622166
Iterations: 1
Function calls: 11
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.530344064655918, 7.446125747709277])
fk: 10365.927595622166
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461] fk: 10365.9275956
Parameter values: [0.53034406465592732, 7.4461257477132481]
Function value: 10365.927595622166
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53034406465592732, 7.4461257477132481]
Function value: 10365.927595622166
Iterations: 7
Function calls: 28
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10365.9275956 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 5192.4133261059078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 5192.41332611
Parameter values: [0.60219805085778422, 8.4200372172426832]
Function value: 4507.4144387611859
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.602198050857784, 8.420037217242683])
fk: 5007.4144387611859
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6022, 8.42] fk: 5007.41443876
Parameter values: [0.60219805355235489, 8.4200385501812924]
Function value: 5007.4144387611823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.602198053552355, 8.420038550181292])
fk: 5007.4144387611823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6022, 8.42] fk: 5007.41443876
Parameter values: [0.60219805355235567, 8.4200385501813582]
Function value: 5007.4144387611823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60219805355235567, 8.4200385501813582]
Function value: 5007.4144387611823
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5007.41443876 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 44841.325604612859
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 44841.3256046
Parameter values: [0.45072695080601138, 11.342453549058497]
Function value: 42036.626706732233
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.450726950806011, 11.342453549058497])
fk: 42536.626706732233
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45073, 11.342] fk: 42536.6267067
Parameter values: [0.45072695080785863, 11.342453550211969]
Function value: 42536.626706732233
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.450726950807859, 11.342453550211969])
fk: 42536.626706732233
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45073, 11.342] fk: 42536.6267067
Parameter values: [0.45072695080785868, 11.342453550211962]
Function value: 42536.626706732233
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45072695080785868, 11.342453550211962]
Function value: 42536.626706732233
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (42536.6267067 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 36148.358718026713
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 36148.358718
Parameter values: [0.46191908903398432, 12.136315758532739]
Function value: 33834.484485651745
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.461919089033984, 12.136315758532739])
fk: 34334.484485651745
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46192, 12.136] fk: 34334.4844857
Parameter values: [0.46191908903522971, 12.1363157592421]
Function value: 34334.484485651737
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.46191908903523, 12.1363157592421 ])
fk: 34334.484485651737
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46192, 12.136] fk: 34334.4844857
Parameter values: [0.46191908903554108, 12.136315759419439]
Function value: 34334.484485651737
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46191908903554108, 12.136315759419439]
Function value: 34334.484485651737
Iterations: 7
Function calls: 20
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (34334.4844857 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7, 0. ])
fk: 24069.884505342128
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0] fk: 24069.8845053
Parameter values: [0.68460019386918991, 18.32665651277372]
Function value: 22881.798780584762
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.68460019386919, 18.32665651277372])
fk: 23381.798780584762
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6846, 18.327] fk: 23381.7987806
Parameter values: [0.68460021682825489, 18.326672511983315]
Function value: 23381.798780584344
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.684600216828255, 18.326672511983315])
fk: 23381.798780584344
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6846, 18.327] fk: 23381.7987806
Parameter values: [0.68460021682825511, 18.326672511983368]
Function value: 23381.798780584344
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.68460021682825511, 18.326672511983368]
Function value: 23381.798780584344
Iterations: 7
Function calls: 24
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (23381.7987806 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 7439.6317790309622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 7439.63177903
Parameter values: [0.47878789730441207, 3.6748483021175118]
Function value: 6784.7841358599208
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.478787897304412, 3.674848302117512])
fk: 7284.7841358599208
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748] fk: 7284.78413586
Parameter values: [0.47878789819086681, 3.6748483479254976]
Function value: 7284.7841358599171
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.478787898190867, 3.674848347925498])
fk: 7284.7841358599171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748] fk: 7284.78413586
Parameter values: [0.47878789819086681, 3.6748483479254981]
Function value: 7284.7841358599171
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47878789819086681, 3.6748483479254981]
Function value: 7284.7841358599171
Iterations: 6
Function calls: 16
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7284.78413586 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 16299.20115909464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 16299.2011591
Parameter values: [0.38290155516366248, 4.0931203223917612]
Function value: 15207.156860909245
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.382901555163662, 4.093120322391761])
fk: 15707.156860909245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3829, 4.0931] fk: 15707.1568609
Parameter values: [0.38290155683729565, 4.0931208310808378]
Function value: 15707.156860909234
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.382901556837296, 4.093120831080838])
fk: 15707.156860909234
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3829, 4.0931] fk: 15707.1568609
Parameter values: [0.38290155683729571, 4.0931208310808458]
Function value: 15707.156860909234
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38290155683729571, 4.0931208310808458]
Function value: 15707.156860909234
Iterations: 6
Function calls: 16
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (15707.1568609 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 42960.274055280024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 42960.2740553
Parameter values: [0.41776544199124888, 10.690640470157081]
Function value: 41081.985351593219
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.417765441991249, 10.690640470157081])
fk: 41581.985351593219
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41777, 10.691] fk: 41581.9853516
Parameter values: [0.41776544199160054, 10.690640470449011]
Function value: 41581.985351593212
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.417765441991601, 10.690640470449011])
fk: 41581.985351593212
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41777, 10.691] fk: 41581.9853516
Parameter values: [0.41776544199168847, 10.690640470521995]
Function value: 41581.985351593212
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.41776544199168847, 10.690640470521995]
Function value: 41581.985351593212
Iterations: 7
Function calls: 20
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (41581.9853516 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 5.000000000000001e+02])
fk: 40740.731664440107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 500] fk: 40740.7316644
Parameter values: [0.18043795029725521, 1750.0879597729459]
Function value: 1614.8067736965763
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 1.804379502972552e-01, 1.750087959772946e+03])
fk: 1614.8067736965763
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1] fk: 1614.8067737
Parameter values: [0.18043795029718526, 1750.0879597742746]
Function value: 1614.8067736965747
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 1.804379502971853e-01, 1.750087959774275e+03])
fk: 1614.8067736965747
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1] fk: 1614.8067737
Parameter values: [0.18043795029711523, 1750.0879597756032]
Function value: 1614.8067736965725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.804379502971152e-01, 1.750087959775603e+03])
fk: 1614.8067736965725
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1] fk: 1614.8067737
Parameter values: [0.18043795029711523, 1750.0879597756036]
Function value: 1614.8067736965718
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.804379502971152e-01, 1.750087959775604e+03])
fk: 1614.8067736965718
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1] fk: 1614.8067737
Parameter values: [0.18043795029711523, 1750.0879597756036]
Function value: 1614.8067736965718
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.18043795029711523, 1750.0879597756036]
Function value: 1614.8067736965718
Iterations: 10
Function calls: 32
Gradient calls: 15
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (1614.8067737 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 2078.421494703497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 2078.4214947
Parameter values: [0.43804069180173477, 3.6483704355870108]
Function value: 1491.6391308969587
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.438040691801735, 3.648370435587011])
fk: 1991.6391308969587
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 3.6484] fk: 1991.6391309
Parameter values: [0.43804070234169695, 3.648370882479977]
Function value: 1991.6391308969551
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.438040702341697, 3.648370882479977])
fk: 1991.6391308969551
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 3.6484] fk: 1991.6391309
Parameter values: [0.43804070234169695, 3.648370882479981]
Function value: 1991.6391308969551
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43804070234169695, 3.648370882479981]
Function value: 1991.6391308969551
Iterations: 6
Function calls: 18
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (1991.6391309 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 7079.3195445170923
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 7079.31954452
Parameter values: [0.42521867552069209, 4.8934387907284798]
Function value: 6410.6379808898309
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.425218675520692, 4.89343879072848 ])
fk: 6910.6379808898309
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934] fk: 6910.63798089
Parameter values: [0.42521868741395391, 4.8934407114128309]
Function value: 6910.6379808898073
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.425218687413954, 4.893440711412831])
fk: 6910.6379808898073
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934] fk: 6910.63798089
Parameter values: [0.42521868741395435, 4.893440711413052]
Function value: 6910.6379808898073
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42521868741395435, 4.893440711413052]
Function value: 6910.6379808898073
Iterations: 6
Function calls: 15
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (6910.63798089 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 8072.3118890496171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 8072.31188905
Parameter values: [0.44341813176538758, 5.3073119814765679]
Function value: 7297.5431326961298
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.443418131765388, 5.307311981476568])
fk: 7797.5431326961298
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073] fk: 7797.5431327
Parameter values: [0.44341815108725907, 5.3073144877705278]
Function value: 7797.5431326960825
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.443418151087259, 5.307314487770528])
fk: 7797.5431326960825
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073] fk: 7797.5431327
Parameter values: [0.44341815108726002, 5.3073144877709515]
Function value: 7797.5431326960806
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.44341815108726 , 5.307314487770951])
fk: 7797.5431326960806
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073] fk: 7797.5431327
Parameter values: [0.44341815108726002, 5.3073144877709515]
Function value: 7797.5431326960806
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44341815108726002, 5.3073144877709515]
Function value: 7797.5431326960806
Iterations: 7
Function calls: 19
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (7797.5431327 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 500.000000000000114])
fk: 14357.953103967617
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 500] fk: 14357.953104
Parameter values: [0.24484057680976737, 2144.0941528837702]
Function value: 725.01673419643225
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 2.448405768097674e-01, 2.144094152883770e+03])
fk: 725.01673419643225
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.24484, 2144.1] fk: 725.016734196
Parameter values: [0.24484072304001966, 2144.1066818107024]
Function value: 725.01673404000769
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.448407230400197e-01, 2.144106681810702e+03])
fk: 725.01673404000769
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.24484, 2144.1] fk: 725.01673404
Parameter values: [0.24484072304001966, 2144.1066818107024]
Function value: 725.01673404000769
Iterations: 1
Function calls: 24
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.24484072304001966, 2144.1066818107024]
Function value: 725.01673404000769
Iterations: 7
Function calls: 38
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (725.01673404 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 1940.1941336102423
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 1940.19413361
Parameter values: [0.5433681455713022, 9.6423767736757142]
Function value: 1293.4497648745116
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.543368145571302, 9.642376773675714])
fk: 1793.4497648745116
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6424] fk: 1793.44976487
Parameter values: [0.54336850150587679, 9.642508007398364]
Function value: 1793.4497648555728
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.543368501505877, 9.642508007398364])
fk: 1793.4497648555728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425] fk: 1793.44976486
Parameter values: [0.54336850150784322, 9.6425080076014567]
Function value: 1793.4497648555728
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54336850150784322, 9.6425080076014567]
Function value: 1793.4497648555728
Iterations: 7
Function calls: 19
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1793.44976486 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 5970.1619642240858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 5970.16196422
Parameter values: [0.42960458923457717, 4.9788429618837586]
Function value: 5072.2228614523156
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.429604589234577, 4.978842961883759])
fk: 5572.2228614523156
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4296, 4.9788] fk: 5572.22286145
Parameter values: [0.42960458923458933, 4.9788429618883399]
Function value: 5572.2228614523156
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.429604589234589, 4.97884296188834 ])
fk: 5572.2228614523156
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4296, 4.9788] fk: 5572.22286145
Parameter values: [0.42960458923458933, 4.9788429618883381]
Function value: 5572.2228614523156
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42960458923458933, 4.9788429618883381]
Function value: 5572.2228614523156
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5572.22286145 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 3290.9784875968999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 3290.9784876
Parameter values: [0.47853534776443707, 8.3096211777866849]
Function value: 2412.164492831625
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.478535347764437, 8.309621177786685])
fk: 2912.164492831625
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47854, 8.3096] fk: 2912.16449283
Parameter values: [0.47853534776443724, 8.3096211777866991]
Function value: 2912.164492831625
Iterations: 1
Function calls: 19
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.478535347764437, 8.309621177786699])
fk: 2912.164492831625
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47854, 8.3096] fk: 2912.16449283
Parameter values: [0.47853534776443757, 8.3096211777867257]
Function value: 2912.164492831625
Iterations: 1
Function calls: 18
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47853534776443757, 8.3096211777867257]
Function value: 2912.164492831625
Iterations: 8
Function calls: 50
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (2912.16449283 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 6933.868194982876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 6933.86819498
Parameter values: [0.55122780620906198, 19.174192302524609]
Function value: 6064.0722377916809
Iterations: 5
Function calls: 14
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.551227806209062, 19.174192302524609])
fk: 6064.0722377916809
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55123, 19.174] fk: 6064.07223779
Parameter values: [0.55122780630744972, 19.174192319060655]
Function value: 6064.0722377916809
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.55122780630744972, 19.174192319060655]
Function value: 6064.0722377916809
Iterations: 6
Function calls: 18
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (6064.07223779 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 12331.48888232685
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 12331.4888823
Parameter values: [0.49143861101226061, 11.851458267216794]
Function value: 11327.543960791627
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.491438611012261, 11.851458267216794])
fk: 11827.543960791627
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851] fk: 11827.5439608
Parameter values: [0.49143862716906039, 11.851462566904893]
Function value: 11827.543960791563
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.49143862716906 , 11.851462566904893])
fk: 11827.543960791563
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851] fk: 11827.5439608
Parameter values: [0.49143862716906039, 11.851462566904898]
Function value: 11827.543960791563
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.49143862716906039, 11.851462566904898]
Function value: 11827.543960791563
Iterations: 6
Function calls: 22
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (11827.5439608 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 12954.017663935163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 12954.0176639
Parameter values: [0.56775062542513421, 15.411664530918666]
Function value: 11877.914634739738
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.567750625425134, 15.411664530918666])
fk: 12377.914634739738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412] fk: 12377.9146347
Parameter values: [0.56775062569739454, 15.411664683095058]
Function value: 12377.914634739735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.567750625697395, 15.411664683095058])
fk: 12377.914634739735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412] fk: 12377.9146347
Parameter values: [0.56775062569739454, 15.411664683095063]
Function value: 12377.914634739735
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56775062569739454, 15.411664683095063]
Function value: 12377.914634739735
Iterations: 7
Function calls: 19
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12377.9146347 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 7816.8703095363035
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 7816.87030954
Parameter values: [0.59619551689534189, 7.9369535595405498]
Function value: 7150.2699625339783
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.596195516895342, 7.93695355954055 ])
fk: 7650.2699625339783
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5962, 7.937] fk: 7650.26996253
Parameter values: [0.59619551689564343, 7.9369535597176846]
Function value: 7650.2699625339774
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.596195516895643, 7.936953559717685])
fk: 7650.2699625339774
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5962, 7.937] fk: 7650.26996253
Parameter values: [0.59619551689565753, 7.9369535597259873]
Function value: 7650.2699625339774
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59619551689565753, 7.9369535597259873]
Function value: 7650.2699625339774
Iterations: 7
Function calls: 25
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7650.26996253 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 9714.3118966004258
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 9714.3118966
Parameter values: [0.47473970847850661, 5.1371095723614753]
Function value: 9036.1895658193735
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.474739708478507, 5.137109572361475])
fk: 9536.1895658193735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371] fk: 9536.18956582
Parameter values: [0.47473971712283336, 5.1371107024029952]
Function value: 9536.1895658193607
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.474739717122833, 5.137110702402995])
fk: 9536.1895658193607
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371] fk: 9536.18956582
Parameter values: [0.47473971712283358, 5.1371107024030822]
Function value: 9536.1895658193607
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47473971712283358, 5.1371107024030822]
Function value: 9536.1895658193607
Iterations: 6
Function calls: 15
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9536.18956582 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 10531.244816919614
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 10531.2448169
Parameter values: [0.58841806833738786, 15.597683766962746]
Function value: 9702.4914581252469
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.588418068337388, 15.597683766962746])
fk: 10202.491458125247
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58842, 15.598] fk: 10202.4914581
Parameter values: [0.58841806834387222, 15.597683770765434]
Function value: 10202.491458125247
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.588418068343872, 15.597683770765434])
fk: 10202.491458125247
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58842, 15.598] fk: 10202.4914581
Parameter values: [0.58841806834387222, 15.597683770765428]
Function value: 10202.491458125247
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58841806834387222, 15.597683770765428]
Function value: 10202.491458125247
Iterations: 7
Function calls: 18
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10202.4914581 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 19949.210139845221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 19949.2101398
Parameter values: [0.45237715404217932, 7.0930139468239402]
Function value: 18522.62767073455
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.452377154042179, 7.09301394682394 ])
fk: 19022.62767073455
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45238, 7.093] fk: 19022.6276707
Parameter values: [0.45237715404218881, 7.093013946828628]
Function value: 19022.62767073455
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.452377154042189, 7.093013946828628])
fk: 19022.62767073455
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45238, 7.093] fk: 19022.6276707
Parameter values: [0.45237715404218881, 7.0930139468286342]
Function value: 19022.62767073455
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45237715404218881, 7.0930139468286342]
Function value: 19022.62767073455
Iterations: 7
Function calls: 17
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19022.6276707 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 23392.735908891522
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 23392.7359089
Parameter values: [0.54934674519652527, 9.490393571758224]
Function value: 22135.490818631664
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.549346745196525, 9.490393571758224])
fk: 22635.490818631664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54935, 9.4904] fk: 22635.4908186
Parameter values: [0.54934677760934381, 9.4903986318481639]
Function value: 22635.490818631468
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.549346777609344, 9.490398631848164])
fk: 22635.490818631468
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54935, 9.4904] fk: 22635.4908186
Parameter values: [0.54934677760934425, 9.4903986318483344]
Function value: 22635.490818631468
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54934677760934425, 9.4903986318483344]
Function value: 22635.490818631468
Iterations: 6
Function calls: 18
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (22635.4908186 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114])
fk: 10393.752051839701
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500] fk: 10393.7520518
Parameter values: [0.28476050486734156, 3077.1691217334596]
Function value: 396.98113036185015
Iterations: 11
Function calls: 28
Gradient calls: 12
Hessian calls: 11
Warning: None
k: 1 xk: array([ 2.847605048673416e-01, 3.077169121733460e+03])
fk: 396.98113036185015
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2] fk: 396.981130362
Parameter values: [0.28476050452485602, 3077.1691404779126]
Function value: 396.98113036184918
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.847605045248560e-01, 3.077169140477913e+03])
fk: 396.98113036184918
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2] fk: 396.981130362
Parameter values: [0.28476050449843376, 3077.1691419240192]
Function value: 396.98113036184827
Iterations: 3
Function calls: 41
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 3 xk: array([ 2.847605044984338e-01, 3.077169141924019e+03])
fk: 396.98113036184827
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2] fk: 396.981130362
Parameter values: [0.28476050449843376, 3077.1691419240192]
Function value: 396.98113036184827
Iterations: 1
Function calls: 30
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.28476050449843376, 3077.1691419240192]
Function value: 396.98113036184827
Iterations: 16
Function calls: 103
Gradient calls: 20
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (396.981130362 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 18717.799326536191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 18717.7993265
Parameter values: [0.4778285243721655, 9.1479243397975356]
Function value: 17504.117239155461
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.477828524372165, 9.147924339797536])
fk: 18004.117239155461
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1479] fk: 18004.1172392
Parameter values: [0.47782852457242242, 9.1479243344304031]
Function value: 18004.117239155454
Iterations: 3
Function calls: 21
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 0.477828524572422, 9.147924334430403])
fk: 18004.117239155454
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1479] fk: 18004.1172392
Parameter values: [0.47782852457242908, 9.1479243344302237]
Function value: 18004.117239155454
Iterations: 1
Function calls: 20
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47782852457242908, 9.1479243344302237]
Function value: 18004.117239155454
Iterations: 8
Function calls: 50
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18004.1172392 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 30920.456720713282
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 30920.4567207
Parameter values: [0.44835918742477099, 5.8358197696620584]
Function value: 29160.810804613495
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.448359187424771, 5.835819769662058])
fk: 29660.810804613495
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8358] fk: 29660.8108046
Parameter values: [0.44835918742477265, 5.8358197696628]
Function value: 29660.810804613491
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.448359187424773, 5.8358197696628 ])
fk: 29660.810804613491
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8358] fk: 29660.8108046
Parameter values: [0.44835918742477265, 5.8358197696628009]
Function value: 29660.810804613491
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44835918742477265, 5.8358197696628009]
Function value: 29660.810804613491
Iterations: 7
Function calls: 19
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (29660.8108046 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 11700.145573857024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 11700.1455739
Parameter values: [0.46832941874574335, 9.5189332161530071]
Function value: 10574.800953087128
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.468329418745743, 9.518933216153007])
fk: 11074.800953087128
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189] fk: 11074.8009531
Parameter values: [0.46832941874580569, 9.5189332161782847]
Function value: 11074.800953087128
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.468329418745806, 9.518933216178285])
fk: 11074.800953087128
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189] fk: 11074.8009531
Parameter values: [0.46832941874599265, 9.5189332162541174]
Function value: 11074.800953087126
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.468329418745993, 9.518933216254117])
fk: 11074.800953087126
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189] fk: 11074.8009531
Parameter values: [0.46832941874599265, 9.5189332162541174]
Function value: 11074.800953087126
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46832941874599265, 9.5189332162541174]
Function value: 11074.800953087126
Iterations: 8
Function calls: 26
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11074.8009531 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 12911.73347334042
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 12911.7334733
Parameter values: [0.59429634073274684, 25.677803490690241]
Function value: 12171.669900161587
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.594296340732747, 25.677803490690241])
fk: 12171.669900161587
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5943, 25.678] fk: 12171.6699002
Parameter values: [0.59429634073276172, 25.677803490682575]
Function value: 12171.669900161587
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59429634073276172, 25.677803490682575]
Function value: 12171.669900161587
Iterations: 6
Function calls: 16
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (12171.6699002 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 20313.628539618145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 20313.6285396
Parameter values: [0.48064429897002747, 4.5610428769960292]
Function value: 19499.431951264825
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.480644298970027, 4.561042876996029])
fk: 19999.431951264825
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 4.561] fk: 19999.4319513
Parameter values: [0.48064430355823684, 4.561043333332421]
Function value: 19999.431951264818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.480644303558237, 4.561043333332421])
fk: 19999.431951264818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 4.561] fk: 19999.4319513
Parameter values: [0.48064430355823695, 4.5610433333324307]
Function value: 19999.431951264818
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48064430355823695, 4.5610433333324307]
Function value: 19999.431951264818
Iterations: 6
Function calls: 16
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (19999.4319513 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 5.000000000000001e+02])
fk: 31124.187042564765
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 500] fk: 31124.1870426
Parameter values: [0.19671575607659547, 1992.8874900153312]
Function value: 973.13401470638564
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 1.967157560765955e-01, 1.992887490015331e+03])
fk: 973.13401470638564
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9] fk: 973.134014706
Parameter values: [0.19671571893888803, 1992.8894297320546]
Function value: 973.13401469624694
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 1.967157189388880e-01, 1.992889429732055e+03])
fk: 973.13401469624694
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9] fk: 973.134014696
Parameter values: [0.19671571893888434, 1992.8894297322468]
Function value: 973.13401469624682
Iterations: 1
Function calls: 8
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.967157189388843e-01, 1.992889429732247e+03])
fk: 973.13401469624682
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9] fk: 973.134014696
Parameter values: [0.19671571893887721, 1992.8894297326187]
Function value: 973.13401469624682
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.19671571893887721, 1992.8894297326187]
Function value: 973.13401469624682
Iterations: 9
Function calls: 31
Gradient calls: 13
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (973.134014696 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007])
fk: 20166.89052379959
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50] fk: 20166.8905238
Parameter values: [0.64802207850591875, 22.497040162497111]
Function value: 19522.743234638569
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.648022078505919, 22.497040162497111])
fk: 19522.743234638569
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497] fk: 19522.7432346
Parameter values: [0.64802207903415365, 22.497040374333533]
Function value: 19522.743234638565
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.648022079034154, 22.497040374333533])
fk: 19522.743234638565
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497] fk: 19522.7432346
Parameter values: [0.64802207903415365, 22.497040374333547]
Function value: 19522.743234638565
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.64802207903415365, 22.497040374333547]
Function value: 19522.743234638565
Iterations: 5
Function calls: 15
Gradient calls: 8
Hessian calls: 5
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (19522.7432346 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 9093.2839991858255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 9093.28399919
Parameter values: [0.46578655724883927, 6.329770859305242]
Function value: 8157.4656629868732
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.465786557248839, 6.329770859305242])
fk: 8657.4656629868732
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46579, 6.3298] fk: 8657.46566299
Parameter values: [0.46578655724889839, 6.3297708593284501]
Function value: 8657.4656629868732
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.465786557248898, 6.32977085932845 ])
fk: 8657.4656629868732
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46579, 6.3298] fk: 8657.46566299
Parameter values: [0.46578655724889839, 6.3297708593284501]
Function value: 8657.4656629868732
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46578655724889839, 6.3297708593284501]
Function value: 8657.4656629868732
Iterations: 7
Function calls: 21
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (8657.46566299 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 3900.8876953943559
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 3900.88769539
Parameter values: [0.44189755039086565, 4.7099118907426742]
Function value: 3186.7909516708514
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.441897550390866, 4.709911890742674])
fk: 3686.7909516708514
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4419, 4.7099] fk: 3686.79095167
Parameter values: [0.44189755050060203, 4.7099119001679908]
Function value: 3686.7909516708514
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.441897550500602, 4.709911900167991])
fk: 3686.7909516708514
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4419, 4.7099] fk: 3686.79095167
Parameter values: [0.441897550501888, 4.7099119002784438]
Function value: 3686.7909516708514
Iterations: 1
Function calls: 11
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.441897550501888, 4.7099119002784438]
Function value: 3686.7909516708514
Iterations: 6
Function calls: 25
Gradient calls: 9
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3686.79095167 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 5.000000000000001e+02])
fk: 32446.493009778736
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 500] fk: 32446.4930098
Parameter values: [0.1968190024725312, 1723.2033168392225]
Function value: 1139.9308879582823
Iterations: 6
Function calls: 16
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 1.968190024725312e-01, 1.723203316839222e+03])
fk: 1139.9308879582823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19682, 1723.2] fk: 1139.93088796
Parameter values: [0.19681900245645362, 1723.203319581595]
Function value: 1139.9308879582823
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.19681900245645362, 1723.203319581595]
Function value: 1139.9308879582823
Iterations: 7
Function calls: 20
Gradient calls: 9
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (1139.93088796 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114])
fk: 9852.9523230335744
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500] fk: 9852.95232303
Parameter values: [0.27510079074574117, 2427.5668053128161]
Function value: 696.63006461591249
Iterations: 5
Function calls: 14
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 2.751007907457412e-01, 2.427566805312816e+03])
fk: 696.63006461591249
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2751, 2427.6] fk: 696.630064616
Parameter values: [0.27510079085393319, 2427.5668350637848]
Function value: 696.63006461591249
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.27510079085393319, 2427.5668350637848]
Function value: 696.63006461591249
Iterations: 6
Function calls: 17
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (696.630064616 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 500.000000000000114])
fk: 16837.704688210419
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 500] fk: 16837.7046882
Parameter values: [0.23084212833250645, 2170.678960438664]
Function value: 489.22260824937086
Iterations: 7
Function calls: 15
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.308421283325064e-01, 2.170678960438664e+03])
fk: 489.22260824937086
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534862, 2170.6795384127504]
Function value: 489.22260824902941
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.308421212753486e-01, 2.170679538412750e+03])
fk: 489.22260824902941
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534512, 2170.6795384130346]
Function value: 489.22260824902924
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.308421212753451e-01, 2.170679538413035e+03])
fk: 489.22260824902924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534506, 2170.6795384130392]
Function value: 489.22260824902912
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.308421212753451e-01, 2.170679538413039e+03])
fk: 489.22260824902912
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534462, 2170.6795384130742]
Function value: 489.2226082490285
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 2.308421212753446e-01, 2.170679538413074e+03])
fk: 489.2226082490285
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534309, 2170.679538413197]
Function value: 489.22260824902787
Iterations: 2
Function calls: 16
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 2.308421212753431e-01, 2.170679538413197e+03])
fk: 489.22260824902787
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7] fk: 489.222608249
Parameter values: [0.23084212127534309, 2170.679538413197]
Function value: 489.22260824902787
Iterations: 1
Function calls: 13
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.23084212127534309, 2170.679538413197]
Function value: 489.22260824902787
Iterations: 14
Function calls: 66
Gradient calls: 21
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (489.222608249 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114])
fk: 6026.3625449029487
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500] fk: 6026.3625449
Parameter values: [0.34353701650584595, 2454.8168848983664]
Function value: 562.14549836173114
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 3.435370165058459e-01, 2.454816884898366e+03])
fk: 562.14549836173114
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8] fk: 562.145498362
Parameter values: [0.34353706729127975, 2454.8214224335161]
Function value: 562.14549835498451
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 3.435370672912798e-01, 2.454821422433516e+03])
fk: 562.14549835498451
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8] fk: 562.145498355
Parameter values: [0.34353706729170153, 2454.821422471241]
Function value: 562.14549835498451
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.34353706729170153, 2454.821422471241]
Function value: 562.14549835498451
Iterations: 8
Function calls: 19
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (562.145498355 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 500.000000000000114])
fk: 10975.476959679665
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 500] fk: 10975.4769597
Parameter values: [0.27750932233062808, 2016.2673794926827]
Function value: 807.75136436914067
Iterations: 7
Function calls: 21
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.775093223306281e-01, 2.016267379492683e+03])
fk: 807.75136436914067
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3] fk: 807.751364369
Parameter values: [0.27750932417939855, 2016.2674247237239]
Function value: 807.75136436913624
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 2.775093241793986e-01, 2.016267424723724e+03])
fk: 807.75136436913624
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3] fk: 807.751364369
Parameter values: [0.27750932417939861, 2016.2674247237251]
Function value: 807.75136436913488
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.775093241793986e-01, 2.016267424723725e+03])
fk: 807.75136436913488
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3] fk: 807.751364369
Parameter values: [0.27750932417939861, 2016.2674247237253]
Function value: 807.75136436913488
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.27750932417939861, 2016.2674247237253]
Function value: 807.75136436913488
Iterations: 10
Function calls: 35
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (807.751364369 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 50.000000000000007])
fk: 5061.1130768476114
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 50] fk: 5061.11307685
Parameter values: [0.4321579479547597, 26.758651008823641]
Function value: 4209.426302727411
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.43215794795476 , 26.758651008823641])
fk: 4209.426302727411
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 26.759] fk: 4209.42630273
Parameter values: [0.43215794809654451, 26.758651040067747]
Function value: 4209.426302727411
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43215794809654451, 26.758651040067747]
Function value: 4209.426302727411
Iterations: 6
Function calls: 14
Gradient calls: 8
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (4209.42630273 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 50.000000000000007])
fk: 1951.983427776664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 50] fk: 1951.98342778
Parameter values: [0.34072262894882288, 23.596545717327839]
Function value: 1473.2567451734062
Iterations: 6
Function calls: 15
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.340722628948823, 23.596545717327839])
fk: 1473.2567451734062
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34072, 23.597] fk: 1473.25674517
Parameter values: [0.34072262897160588, 23.59654571983614]
Function value: 1473.2567451734062
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.34072262897160588, 23.59654571983614]
Function value: 1473.2567451734062
Iterations: 7
Function calls: 21
Gradient calls: 9
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (1473.25674517 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3 , 50.000000000000007])
fk: 835.86429856616508
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3, 50] fk: 835.864298566
Parameter values: [0.22901380427447998, 30.097536532033914]
Function value: 448.80642702310519
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.22901380427448 , 30.097536532033914])
fk: 448.80642702310519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.098] fk: 448.806427023
Parameter values: [0.22901380595220036, 30.097537001583216]
Function value: 448.80642702310416
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.2290138059522 , 30.097537001583216])
fk: 448.80642702310416
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.098] fk: 448.806427023
Parameter values: [0.2290138059522005, 30.097537001583245]
Function value: 448.80642702310411
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 0.2290138059522 , 30.097537001583245])
fk: 448.80642702310411
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.098] fk: 448.806427023
Parameter values: [0.2290138059522005, 30.097537001583245]
Function value: 448.80642702310411
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.2290138059522005, 30.097537001583245]
Function value: 448.80642702310411
Iterations: 8
Function calls: 28
Gradient calls: 12
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (448.806427023 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.2 , 100.000000000000014])
fk: 3619.3698258449663
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2, 100] fk: 3619.36982584
Parameter values: [0.21143408444224038, 76.320066134132048]
Function value: 1700.92553763399
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.21143408444224 , 76.320066134132048])
fk: 1700.92553763399
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.32] fk: 1700.92553763
Parameter values: [0.21143408444225351, 76.320066134144142]
Function value: 1700.9255376339897
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.211434084442254, 76.320066134144142])
fk: 1700.9255376339897
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.32] fk: 1700.92553763
Parameter values: [0.21143408444225351, 76.320066134144142]
Function value: 1700.9255376339897
Iterations: 1
Function calls: 20
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.21143408444225351, 76.320066134144142]
Function value: 1700.9255376339897
Iterations: 7
Function calls: 41
Gradient calls: 10
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (1700.92553763 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm2\\results.bz2' for writing.
relax> pipe.create(pipe_name='m3', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m3', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 52402.8136361
k: 1 xk: [ 0.1, 0] fk: 38975.5634183
k: 2 xk: [ 0.2, 0] fk: 29623.7474228
k: 3 xk: [ 0.3, 0] fk: 22920.3391391
k: 4 xk: [ 0.4, 0] fk: 18865.338567
k: 5 xk: [ 0.5, 0] fk: 17458.7457067
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17458.7457067 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 67957.530941
k: 1 xk: [ 0.1, 0] fk: 54901.963067
k: 2 xk: [ 0.2, 0] fk: 45137.3814197
k: 3 xk: [ 0.3, 0] fk: 37382.4698415
k: 4 xk: [ 0.4, 0] fk: 31637.2283324
k: 5 xk: [ 0.5, 0] fk: 27901.6568925
k: 6 xk: [ 0.6, 0] fk: 26175.7555218
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (26175.7555218 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 46589.4290117
k: 1 xk: [ 0.1, 0] fk: 33988.0111311
k: 2 xk: [ 0.2, 0] fk: 24843.9456251
k: 3 xk: [ 0.3, 0] fk: 18614.0379492
k: 4 xk: [ 0.4, 0] fk: 15298.2881032
k: 5 xk: [ 0.5, 0] fk: 14896.6960872
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14896.6960872 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34435.2127284
k: 1 xk: [ 0.1, 0] fk: 23005.616111
k: 2 xk: [ 0.2, 0] fk: 15678.1163394
k: 3 xk: [ 0.3, 0] fk: 11189.9738566
k: 4 xk: [ 0.4, 0] fk: 9541.18866251
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9541.18866251 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 31683.9847331
k: 1 xk: [ 0.1, 0] fk: 23514.0970791
k: 2 xk: [ 0.2, 0] fk: 18109.8764812
k: 3 xk: [ 0.3, 0] fk: 14192.8198782
k: 4 xk: [ 0.4, 0] fk: 11762.9272701
k: 5 xk: [ 0.5, 0] fk: 10820.1986569
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10820.1986569 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 24164.5370766
k: 1 xk: [ 0.1, 0] fk: 18020.3030145
k: 2 xk: [ 0.2, 0] fk: 14225.3687247
k: 3 xk: [ 0.3, 0] fk: 11414.8705587
k: 4 xk: [ 0.4, 0] fk: 9588.80851655
k: 5 xk: [ 0.5, 0] fk: 8747.18259812
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8747.18259812 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 11277.3525666
k: 1 xk: [ 0.1, 0] fk: 7687.02751494
k: 2 xk: [ 0.2, 0] fk: 6336.83368525
k: 3 xk: [ 0.3, 0] fk: 5328.50982932
k: 4 xk: [ 0.4, 0] fk: 4662.05594716
k: 5 xk: [ 0.5, 0] fk: 4337.47203876
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4337.47203876 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 7097.25569836
k: 1 xk: [ 0.1, 0] fk: 4446.49286775
k: 2 xk: [ 0.2, 0] fk: 3731.97185812
k: 3 xk: [ 0.3, 0] fk: 3177.60917292
k: 4 xk: [ 0.4, 0] fk: 2783.40481212
k: 5 xk: [ 0.5, 0] fk: 2549.35877574
k: 6 xk: [ 0.6, 0] fk: 2475.47106376
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (2475.47106376 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 15125.8852796
k: 1 xk: [ 0.1, 0] fk: 9179.68854377
k: 2 xk: [ 0.2, 0] fk: 7793.61580502
k: 3 xk: [ 0.3, 0] fk: 6738.72046287
k: 4 xk: [ 0.4, 0] fk: 6015.00251731
k: 5 xk: [ 0.5, 0] fk: 5622.46196835
k: 6 xk: [ 0.6, 0] fk: 5561.09881598
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (5561.09881598 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 19671.2796207
k: 1 xk: [ 0.1, 0] fk: 12173.5168307
k: 2 xk: [ 0.2, 0] fk: 10539.1690187
k: 3 xk: [ 0.3, 0] fk: 9269.15275435
k: 4 xk: [ 0.4, 0] fk: 8363.46803761
k: 5 xk: [ 0.5, 0] fk: 7822.1148685
k: 6 xk: [ 0.6, 0] fk: 7645.09324701
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (7645.09324701 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 9994.98830359
k: 1 xk: [ 0.1, 0] fk: 6281.59033399
k: 2 xk: [ 0.2, 0] fk: 5241.00997239
k: 3 xk: [ 0.3, 0] fk: 4452.03874174
k: 4 xk: [ 0.4, 0] fk: 3914.67664204
k: 5 xk: [ 0.5, 0] fk: 3628.92367331
k: 6 xk: [ 0.6, 0] fk: 3594.77983553
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3594.77983553 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 32826.5944821
k: 1 xk: [ 0.1, 0] fk: 23209.1392938
k: 2 xk: [ 0.2, 0] fk: 16629.3783666
k: 3 xk: [ 0.3, 0] fk: 12249.8987814
k: 4 xk: [ 0.4, 0] fk: 10070.7005381
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (10070.7005381 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 43873.4642648
k: 1 xk: [ 0.1, 0] fk: 30410.5958776
k: 2 xk: [ 0.2, 0] fk: 21359.933225
k: 3 xk: [ 0.3, 0] fk: 15515.4789918
k: 4 xk: [ 0.4, 0] fk: 12877.2331781
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12877.2331781 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 13778.9159658
k: 1 xk: [ 0.1, 0] fk: 10636.9310987
k: 2 xk: [ 0.2, 0] fk: 8606.1189946
k: 3 xk: [ 0.3, 0] fk: 7057.17631137
k: 4 xk: [ 0.4, 0] fk: 5990.10304902
k: 5 xk: [ 0.5, 0] fk: 5404.89920756
k: 6 xk: [ 0.6, 0] fk: 5301.56478698
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5301.56478698 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 16210.9940926
k: 1 xk: [ 0.1, 0] fk: 10109.8733405
k: 2 xk: [ 0.2, 0] fk: 6495.66835891
k: 3 xk: [ 0.3, 0] fk: 4390.34421079
k: 4 xk: [ 0.4, 0] fk: 3793.90089611
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3793.90089611 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 60645.9605372
k: 1 xk: [ 0.1, 0] fk: 48113.1006427
k: 2 xk: [ 0.2, 0] fk: 39162.8316546
k: 3 xk: [ 0.3, 0] fk: 32132.7714874
k: 4 xk: [ 0.4, 0] fk: 27022.9201412
k: 5 xk: [ 0.5, 0] fk: 23833.2776161
k: 6 xk: [ 0.6, 0] fk: 22563.8439119
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22563.8439119 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 27574.9417359
k: 1 xk: [ 0.1, 0] fk: 19706.888794
k: 2 xk: [ 0.2, 0] fk: 14406.6851767
k: 3 xk: [ 0.3, 0] fk: 10696.233357
k: 4 xk: [ 0.4, 0] fk: 8575.53333477
k: 5 xk: [ 0.5, 0] fk: 8044.58511016
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8044.58511016 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23111.0357575
k: 1 xk: [ 0.1, 0] fk: 17189.7022675
k: 2 xk: [ 0.2, 0] fk: 13805.8676215
k: 3 xk: [ 0.3, 0] fk: 11198.6526482
k: 4 xk: [ 0.4, 0] fk: 9368.05734785
k: 5 xk: [ 0.5, 0] fk: 8314.08172029
k: 6 xk: [ 0.6, 0] fk: 8036.72576556
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8036.72576556 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 31430.6075613
k: 1 xk: [ 0.1, 0] fk: 25243.6927348
k: 2 xk: [ 0.2, 0] fk: 21400.8713774
k: 3 xk: [ 0.3, 0] fk: 18146.1033112
k: 4 xk: [ 0.4, 0] fk: 15479.3885363
k: 5 xk: [ 0.5, 0] fk: 13400.7270526
k: 6 xk: [ 0.6, 0] fk: 11910.1188601
k: 7 xk: [ 0.7, 0] fk: 11007.5639589
k: 8 xk: [ 0.8, 0] fk: 10693.0623488
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10693.0623488 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 35676.0478508
k: 1 xk: [ 0.1, 0] fk: 25362.019514
k: 2 xk: [ 0.2, 0] fk: 18138.4249451
k: 3 xk: [ 0.3, 0] fk: 13491.637874
k: 4 xk: [ 0.4, 0] fk: 11421.6583009
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11421.6583009 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 10160.3919098
k: 1 xk: [ 0.1, 0] fk: 7639.30295369
k: 2 xk: [ 0.2, 0] fk: 6004.48976447
k: 3 xk: [ 0.3, 0] fk: 4726.16150825
k: 4 xk: [ 0.4, 0] fk: 3804.31818501
k: 5 xk: [ 0.5, 0] fk: 3238.95979477
k: 6 xk: [ 0.6, 0] fk: 3030.08633752
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3030.08633752 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 37130.156336
k: 1 xk: [ 0.1, 0] fk: 30773.5640001
k: 2 xk: [ 0.2, 0] fk: 25903.5659598
k: 3 xk: [ 0.3, 0] fk: 21678.145292
k: 4 xk: [ 0.4, 0] fk: 18097.3019968
k: 5 xk: [ 0.5, 0] fk: 15161.036074
k: 6 xk: [ 0.6, 0] fk: 12869.3475237
k: 7 xk: [ 0.7, 0] fk: 11222.2363459
k: 8 xk: [ 0.8, 0] fk: 10219.7025407
k: 9 xk: [ 0.9, 0] fk: 9861.74610793
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (9861.74610793 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 14378.6840735
k: 1 xk: [ 0.1, 0] fk: 8399.52791278
k: 2 xk: [ 0.2, 0] fk: 5039.32748224
k: 3 xk: [ 0.3, 0] fk: 3168.11625177
k: 4 xk: [ 0.4, 0] fk: 2785.89422137
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2785.89422137 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33336.0067229
k: 1 xk: [ 0.1, 0] fk: 26602.9947471
k: 2 xk: [ 0.2, 0] fk: 21568.1376862
k: 3 xk: [ 0.3, 0] fk: 17630.0326789
k: 4 xk: [ 0.4, 0] fk: 14788.6797251
k: 5 xk: [ 0.5, 0] fk: 13044.0788248
k: 6 xk: [ 0.6, 0] fk: 12396.2299781
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12396.2299781 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 74868.9214227
k: 1 xk: [ 0.1, 0] fk: 50020.2532151
k: 2 xk: [ 0.2, 0] fk: 32447.4626813
k: 3 xk: [ 0.3, 0] fk: 21239.765001
k: 4 xk: [ 0.4, 0] fk: 16397.160174
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16397.160174 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34510.7229589
k: 1 xk: [ 0.1, 0] fk: 26627.6419607
k: 2 xk: [ 0.2, 0] fk: 20973.6543214
k: 3 xk: [ 0.3, 0] fk: 16839.668889
k: 4 xk: [ 0.4, 0] fk: 14225.6856633
k: 5 xk: [ 0.5, 0] fk: 13131.7046444
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13131.7046444 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 20716.7146128
k: 1 xk: [ 0.1, 0] fk: 13265.0272157
k: 2 xk: [ 0.2, 0] fk: 8727.15753861
k: 3 xk: [ 0.3, 0] fk: 5855.29399648
k: 4 xk: [ 0.4, 0] fk: 4649.43658932
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4649.43658932 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 29155.8504053
k: 1 xk: [ 0.1, 0] fk: 22103.0405896
k: 2 xk: [ 0.2, 0] fk: 17387.4636785
k: 3 xk: [ 0.3, 0] fk: 13912.7472091
k: 4 xk: [ 0.4, 0] fk: 11678.8911812
k: 5 xk: [ 0.5, 0] fk: 10685.8955949
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10685.8955949 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 14516.4590835
k: 1 xk: [ 0.1, 0] fk: 10928.5701653
k: 2 xk: [ 0.2, 0] fk: 8870.73790487
k: 3 xk: [ 0.3, 0] fk: 7268.20609076
k: 4 xk: [ 0.4, 0] fk: 6120.97472293
k: 5 xk: [ 0.5, 0] fk: 5429.04380138
k: 6 xk: [ 0.6, 0] fk: 5192.41332611
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.41332611 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 141984.64917
k: 1 xk: [ 0.1, 0] fk: 102496.261982
k: 2 xk: [ 0.2, 0] fk: 73757.7478526
k: 3 xk: [ 0.3, 0] fk: 54569.0870801
k: 4 xk: [ 0.4, 0] fk: 44930.2796641
k: 5 xk: [ 0.5, 0] fk: 44841.3256046
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (44841.3256046 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 112660.585379
k: 1 xk: [ 0.1, 0] fk: 81916.0847604
k: 2 xk: [ 0.2, 0] fk: 59882.2853129
k: 3 xk: [ 0.3, 0] fk: 44909.7311567
k: 4 xk: [ 0.4, 0] fk: 36998.4222917
k: 5 xk: [ 0.5, 0] fk: 36148.358718
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (36148.358718 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 66368.7561133
k: 1 xk: [ 0.1, 0] fk: 53755.3594536
k: 2 xk: [ 0.2, 0] fk: 44470.7985577
k: 3 xk: [ 0.3, 0] fk: 36921.030357
k: 4 xk: [ 0.4, 0] fk: 31106.0548514
k: 5 xk: [ 0.5, 0] fk: 27025.872041
k: 6 xk: [ 0.6, 0] fk: 24680.4819256
k: 7 xk: [ 0.7, 0] fk: 24069.8845053
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24069.8845053 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 22572.9564775
k: 1 xk: [ 0.1, 0] fk: 16174.476814
k: 2 xk: [ 0.2, 0] fk: 12158.0492815
k: 3 xk: [ 0.3, 0] fk: 9363.43259809
k: 4 xk: [ 0.4, 0] fk: 7790.62676395
k: 5 xk: [ 0.5, 0] fk: 7439.63177903
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7439.63177903 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 139373.413104
k: 1 xk: [ 0.1, 0] fk: 82588.5572885
k: 2 xk: [ 0.2, 0] fk: 43957.4912618
k: 3 xk: [ 0.3, 0] fk: 21861.0392187
k: 4 xk: [ 0.4, 0] fk: 16299.2011591
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16299.2011591 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 188648.374744
k: 1 xk: [ 0.1, 0] fk: 126666.314793
k: 2 xk: [ 0.2, 0] fk: 82230.6553801
k: 3 xk: [ 0.3, 0] fk: 54328.641801
k: 4 xk: [ 0.4, 0] fk: 42960.2740553
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42960.2740553 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 156060.662069
k: 1 xk: [ 0.1, 0] fk: 108659.936595
k: 2 xk: [ 0.2, 0] fk: 74627.8960497
k: 3 xk: [ 0.3, 0] fk: 53077.5437017
k: 4 xk: [ 0.4, 0] fk: 44008.8795512
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (44008.8795512 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 6601.70019207
k: 1 xk: [ 0.1, 0] fk: 4502.19260876
k: 2 xk: [ 0.2, 0] fk: 3264.61583415
k: 3 xk: [ 0.3, 0] fk: 2456.69212947
k: 4 xk: [ 0.4, 0] fk: 2078.4214947
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2078.4214947 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 24536.7604569
k: 1 xk: [ 0.1, 0] fk: 17039.4394883
k: 2 xk: [ 0.2, 0] fk: 11826.4296404
k: 3 xk: [ 0.3, 0] fk: 8506.38965914
k: 4 xk: [ 0.4, 0] fk: 7079.31954452
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7079.31954452 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23919.0952585
k: 1 xk: [ 0.1, 0] fk: 17239.444227
k: 2 xk: [ 0.2, 0] fk: 12603.5436644
k: 3 xk: [ 0.3, 0] fk: 9547.83288509
k: 4 xk: [ 0.4, 0] fk: 8072.31188905
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (8072.31188905 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 41472.5815614
k: 1 xk: [ 0.1, 0] fk: 34081.4966204
k: 2 xk: [ 0.2, 0] fk: 28412.6024817
k: 3 xk: [ 0.3, 0] fk: 23770.3636236
k: 4 xk: [ 0.4, 0] fk: 20154.7800463
k: 5 xk: [ 0.5, 0] fk: 17565.8517496
k: 6 xk: [ 0.6, 0] fk: 16003.5787336
k: 7 xk: [ 0.7, 0] fk: 15467.9609983
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (15467.9609983 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 5334.4090188
k: 1 xk: [ 0.1, 0] fk: 3892.03407346
k: 2 xk: [ 0.2, 0] fk: 3102.91493374
k: 3 xk: [ 0.3, 0] fk: 2514.56856386
k: 4 xk: [ 0.4, 0] fk: 2126.99496381
k: 5 xk: [ 0.5, 0] fk: 1940.19413361
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1940.19413361 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23522.8259239
k: 1 xk: [ 0.1, 0] fk: 15367.5082935
k: 2 xk: [ 0.2, 0] fk: 10493.8299966
k: 3 xk: [ 0.3, 0] fk: 7361.38122012
k: 4 xk: [ 0.4, 0] fk: 5970.16196422
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5970.16196422 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 10757.5128385
k: 1 xk: [ 0.1, 0] fk: 7221.9681308
k: 2 xk: [ 0.2, 0] fk: 5413.67329467
k: 3 xk: [ 0.3, 0] fk: 4155.74340876
k: 4 xk: [ 0.4, 0] fk: 3448.17847307
k: 5 xk: [ 0.5, 0] fk: 3290.9784876
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3290.9784876 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 19403.0986304
k: 1 xk: [ 0.1, 0] fk: 13922.9525304
k: 2 xk: [ 0.2, 0] fk: 11386.9562967
k: 3 xk: [ 0.3, 0] fk: 9483.83202166
k: 4 xk: [ 0.4, 0] fk: 8213.57970535
k: 5 xk: [ 0.5, 0] fk: 7576.19934775
k: 6 xk: [ 0.6, 0] fk: 7571.69094886
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (7571.69094886 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33974.9388195
k: 1 xk: [ 0.1, 0] fk: 25528.2069218
k: 2 xk: [ 0.2, 0] fk: 19638.4747617
k: 3 xk: [ 0.3, 0] fk: 15475.7777018
k: 4 xk: [ 0.4, 0] fk: 13040.115742
k: 5 xk: [ 0.5, 0] fk: 12331.4888823
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12331.4888823 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 34181.7067805
k: 1 xk: [ 0.1, 0] fk: 26775.7091908
k: 2 xk: [ 0.2, 0] fk: 21469.6998182
k: 3 xk: [ 0.3, 0] fk: 17434.5259793
k: 4 xk: [ 0.4, 0] fk: 14670.1876739
k: 5 xk: [ 0.5, 0] fk: 13176.6849021
k: 6 xk: [ 0.6, 0] fk: 12954.0176639
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12954.0176639 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 21988.153738
k: 1 xk: [ 0.1, 0] fk: 17025.9462156
k: 2 xk: [ 0.2, 0] fk: 13688.7683468
k: 3 xk: [ 0.3, 0] fk: 11099.2718218
k: 4 xk: [ 0.4, 0] fk: 9257.45664058
k: 5 xk: [ 0.5, 0] fk: 8163.32280316
k: 6 xk: [ 0.6, 0] fk: 7816.87030954
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.87030954 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 30593.5851764
k: 1 xk: [ 0.1, 0] fk: 22382.0755004
k: 2 xk: [ 0.2, 0] fk: 16496.6955823
k: 3 xk: [ 0.3, 0] fk: 12423.6083422
k: 4 xk: [ 0.4, 0] fk: 10162.8137804
k: 5 xk: [ 0.5, 0] fk: 9714.3118966
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9714.3118966 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 28846.7259313
k: 1 xk: [ 0.1, 0] fk: 22784.4819863
k: 2 xk: [ 0.2, 0] fk: 18276.2235486
k: 3 xk: [ 0.3, 0] fk: 14796.7706129
k: 4 xk: [ 0.4, 0] fk: 12346.123179
k: 5 xk: [ 0.5, 0] fk: 10924.281247
k: 6 xk: [ 0.6, 0] fk: 10531.2448169
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10531.2448169 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 70925.8752768
k: 1 xk: [ 0.1, 0] fk: 50121.3023587
k: 2 xk: [ 0.2, 0] fk: 35169.0237864
k: 3 xk: [ 0.3, 0] fk: 25156.2488925
k: 4 xk: [ 0.4, 0] fk: 20082.977677
k: 5 xk: [ 0.5, 0] fk: 19949.2101398
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19949.2101398 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 59467.0252757
k: 1 xk: [ 0.1, 0] fk: 46541.0137297
k: 2 xk: [ 0.2, 0] fk: 37265.7829545
k: 3 xk: [ 0.3, 0] fk: 30315.9930593
k: 4 xk: [ 0.4, 0] fk: 25691.6440441
k: 5 xk: [ 0.5, 0] fk: 23392.7359089
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23392.7359089 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 42012.5196458
k: 1 xk: [ 0.1, 0] fk: 35441.5437671
k: 2 xk: [ 0.2, 0] fk: 30787.8782669
k: 3 xk: [ 0.3, 0] fk: 26628.809577
k: 4 xk: [ 0.4, 0] fk: 22964.3376973
k: 5 xk: [ 0.5, 0] fk: 19794.462628
k: 6 xk: [ 0.6, 0] fk: 17119.1843689
k: 7 xk: [ 0.7, 0] fk: 14938.5029202
k: 8 xk: [ 0.8, 0] fk: 13252.4182817
k: 9 xk: [ 0.9, 0] fk: 12060.9304535
k: 10 xk: [ 1, 0] fk: 11364.0394357
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 53091.4390749
k: 1 xk: [ 0.1, 0] fk: 39275.0806006
k: 2 xk: [ 0.2, 0] fk: 29794.4782661
k: 3 xk: [ 0.3, 0] fk: 23208.0639422
k: 4 xk: [ 0.4, 0] fk: 19515.837629
k: 5 xk: [ 0.5, 0] fk: 18717.7993265
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18717.7993265 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 100711.310967
k: 1 xk: [ 0.1, 0] fk: 71913.7189589
k: 2 xk: [ 0.2, 0] fk: 51365.1561599
k: 3 xk: [ 0.3, 0] fk: 37700.7354138
k: 4 xk: [ 0.4, 0] fk: 30920.4567207
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30920.4567207 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 33350.0780338
k: 1 xk: [ 0.1, 0] fk: 24327.8524766
k: 2 xk: [ 0.2, 0] fk: 18354.0614007
k: 3 xk: [ 0.3, 0] fk: 14258.1798916
k: 4 xk: [ 0.4, 0] fk: 12040.2079493
k: 5 xk: [ 0.5, 0] fk: 11700.1455739
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11700.1455739 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 37039.1682285
k: 1 xk: [ 0.1, 0] fk: 28150.8425759
k: 2 xk: [ 0.2, 0] fk: 23100.413622
k: 3 xk: [ 0.3, 0] fk: 19184.0614291
k: 4 xk: [ 0.4, 0] fk: 16401.7859973
k: 5 xk: [ 0.5, 0] fk: 14753.5873266
k: 6 xk: [ 0.6, 0] fk: 14239.4654169
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (14239.4654169 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 63963.0178642
k: 1 xk: [ 0.1, 0] fk: 46796.1428101
k: 2 xk: [ 0.2, 0] fk: 34677.850792
k: 3 xk: [ 0.3, 0] fk: 26224.6677409
k: 4 xk: [ 0.4, 0] fk: 21436.5936568
k: 5 xk: [ 0.5, 0] fk: 20313.6285396
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20313.6285396 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 90916.0115374
k: 1 xk: [ 0.1, 0] fk: 71705.5146785
k: 2 xk: [ 0.2, 0] fk: 56997.3375513
k: 3 xk: [ 0.3, 0] fk: 46016.4722501
k: 4 xk: [ 0.4, 0] fk: 38762.918775
k: 5 xk: [ 0.5, 0] fk: 35236.6771259
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (35236.6771259 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 55156.7500081
k: 1 xk: [ 0.1, 0] fk: 44197.6357673
k: 2 xk: [ 0.2, 0] fk: 36342.4817413
k: 3 xk: [ 0.3, 0] fk: 30062.8841214
k: 4 xk: [ 0.4, 0] fk: 25358.8429074
k: 5 xk: [ 0.5, 0] fk: 22230.3580994
k: 6 xk: [ 0.6, 0] fk: 20677.4296974
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20677.4296974 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 27563.6493743
k: 1 xk: [ 0.1, 0] fk: 19619.2607888
k: 2 xk: [ 0.2, 0] fk: 14605.6829403
k: 3 xk: [ 0.3, 0] fk: 11180.1608592
k: 4 xk: [ 0.4, 0] fk: 9342.69454548
k: 5 xk: [ 0.5, 0] fk: 9093.28399919
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (9093.28399919 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 13953.1286165
k: 1 xk: [ 0.1, 0] fk: 9471.89249067
k: 2 xk: [ 0.2, 0] fk: 6648.1115501
k: 3 xk: [ 0.3, 0] fk: 4791.10995168
k: 4 xk: [ 0.4, 0] fk: 3900.88769539
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3900.88769539 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 120128.634826
k: 1 xk: [ 0.1, 0] fk: 94453.6140658
k: 2 xk: [ 0.2, 0] fk: 74670.4729124
k: 3 xk: [ 0.3, 0] fk: 60096.987735
k: 4 xk: [ 0.4, 0] fk: 50733.1585335
k: 5 xk: [ 0.5, 0] fk: 46578.9853079
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (46578.9853079 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 29989.6643315
k: 1 xk: [ 0.1, 0] fk: 24493.7243466
k: 2 xk: [ 0.2, 0] fk: 20773.7342534
k: 3 xk: [ 0.3, 0] fk: 17631.3089668
k: 4 xk: [ 0.4, 0] fk: 15066.4484869
k: 5 xk: [ 0.5, 0] fk: 13079.1528135
k: 6 xk: [ 0.6, 0] fk: 11669.4219468
k: 7 xk: [ 0.7, 0] fk: 10837.2558868
k: 8 xk: [ 0.8, 0] fk: 10582.6546333
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (10582.6546333 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 48183.6562985
k: 1 xk: [ 0.1, 0] fk: 38628.676714
k: 2 xk: [ 0.2, 0] fk: 31372.8116825
k: 3 xk: [ 0.3, 0] fk: 25656.0239004
k: 4 xk: [ 0.4, 0] fk: 21478.3133675
k: 5 xk: [ 0.5, 0] fk: 18839.6800839
k: 6 xk: [ 0.6, 0] fk: 17740.1240497
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (17740.1240497 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 23132.7425346
k: 1 xk: [ 0.1, 0] fk: 18898.2221552
k: 2 xk: [ 0.2, 0] fk: 16083.495992
k: 3 xk: [ 0.3, 0] fk: 13644.2359594
k: 4 xk: [ 0.4, 0] fk: 11580.4420576
k: 5 xk: [ 0.5, 0] fk: 9892.11428644
k: 6 xk: [ 0.6, 0] fk: 8579.25264605
k: 7 xk: [ 0.7, 0] fk: 7641.85713637
k: 8 xk: [ 0.8, 0] fk: 7079.92775742
k: 9 xk: [ 0.9, 0] fk: 6893.46450918
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6893.46450918 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 36898.88387
k: 1 xk: [ 0.1, 0] fk: 29188.1831019
k: 2 xk: [ 0.2, 0] fk: 24860.7578457
k: 3 xk: [ 0.3, 0] fk: 21206.8409318
k: 4 xk: [ 0.4, 0] fk: 18226.4323603
k: 5 xk: [ 0.5, 0] fk: 15919.532131
k: 6 xk: [ 0.6, 0] fk: 14286.1402441
k: 7 xk: [ 0.7, 0] fk: 13326.2566994
k: 8 xk: [ 0.8, 0] fk: 13039.8814971
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (13039.8814971 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 40987.1607828
k: 1 xk: [ 0.1, 0] fk: 25529.4062284
k: 2 xk: [ 0.2, 0] fk: 24097.104562
k: 3 xk: [ 0.3, 0] fk: 23178.8819216
k: 4 xk: [ 0.4, 0] fk: 22774.7383073
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (22774.7383073 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 45789.3602829
k: 1 xk: [ 0.1, 0] fk: 29494.8844257
k: 2 xk: [ 0.2, 0] fk: 28976.1193259
k: 3 xk: [ 0.3, 0] fk: 28735.4751754
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (28735.4751754 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 55284.1384162
k: 1 xk: [ 0.1, 0] fk: 42669.3368942
k: 2 xk: [ 0.2, 0] fk: 42512.0085314
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (42512.0085314 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 121 grid nodes.
k: 0 xk: [ 0, 0] fk: 135177.865875
k: 1 xk: [ 0.1, 0] fk: 113890.174458
k: 2 xk: [ 0.2, 0] fk: 111502.715523
k: 3 xk: [ 0.3, 0] fk: 110854.851081
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (110854.851081 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 17458.745706711263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 17458.7457067
Parameter values: [0.49827266586255908, 0.080605434667881157]
Function value: 17132.2490160499
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.498272665862559, 0.080605434667881])
fk: 17613.44155782881
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49827, 0.080605] fk: 17604.0378287
Parameter values: [0.50310825828009453, 4.3815748214858993e-05]
Function value: 17457.463999692824
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.031082582800945e-01, 4.381574821485899e-05])
fk: 17457.548786449977
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311, 4.3816e-05] fk: 17457.4645756
Parameter values: [0.50311088754079158, 1.1911986655251886e-08]
Function value: 17457.464191779189
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.031108875407916e-01, 1.191198665525189e-08])
fk: 17457.464214777552
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311, 1.1912e-08] fk: 17457.4641918
Parameter values: [0.50311088825569383, 1.6194486309111077e-12]
Function value: 17457.464191779221
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.031108882556938e-01, 1.619448630911108e-12])
fk: 17457.464191782346
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311, 1.6194e-12] fk: 17457.4641918
Parameter values: [0.50311088825579109, 1.1005081996794004e-16]
Function value: 17457.464191779218
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.031108882557911e-01, 1.100508199679400e-16])
fk: 17457.464191779218
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311, 1.1005e-16] fk: 17457.4641918
Parameter values: [0.5031108882557912, 1.6918632480842715e-19]
Function value: 17457.464191779214
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 5.031108882557912e-01, 1.691863248084271e-19])
fk: 17457.464191779214
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50311, 1.6919e-19] fk: 17457.4641918
Parameter values: [0.5031108882557912, -2.3637594327272468e-21]
Function value: 17457.464191779214
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5031108882557912, -2.3637594327272468e-21]
Function value: 17457.464191779214
Iterations: 10
Function calls: 45
Gradient calls: 17
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17457.4641918 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 26175.755521774958
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 26175.7555218
Parameter values: [0.63195149767786907, 0.072934569006748204]
Function value: 25780.049830761389
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.631951497677869, 0.072934569006748])
fk: 26243.422953018864
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63195, 0.072935] fk: 26225.1095141
Parameter values: [0.63587707352522016, 5.1299187487390072e-05]
Function value: 26046.396546984375
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.358770735252202e-01, 5.129918748739007e-05])
fk: 26046.53512728561
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63588, 5.1299e-05] fk: 26046.3973365
Parameter values: [0.63587983558578864, 1.8047220134458281e-08]
Function value: 26046.396810330189
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.358798355857886e-01, 1.804722013445828e-08])
fk: 26046.396858990542
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63588, 1.8047e-08] fk: 26046.3968103
Parameter values: [0.63587983655766134, 3.1750950953728402e-12]
Function value: 26046.396810330258
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.358798365576613e-01, 3.175095095372840e-12])
fk: 26046.396810338818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63588, 3.1751e-12] fk: 26046.3968103
Parameter values: [0.635879836557664, 3.1247256110750057e-12]
Function value: 26046.39681033025
Iterations: 2
Function calls: 23
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 6.358798365576640e-01, 3.124725611075006e-12])
fk: 26046.396810338676
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.63588, 3.1247e-12] fk: 26046.3968103
Parameter values: [0.635879836557664, 3.1244395466163746e-12]
Function value: 26046.39681033025
Iterations: 1
Function calls: 17
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.635879836557664, 3.1244395466163746e-12]
Function value: 26046.396810338676
Iterations: 8
Function calls: 62
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (26046.3968103 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 14896.696087230728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 14896.6960872
Parameter values: [0.45847178518058546, 0.084811987202402794]
Function value: 14345.617448942156
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.458471785180585, 0.084811987202403])
fk: 14834.083662305156
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45847, 0.084812] fk: 14828.316769
Parameter values: [0.46377865628193127, 3.3015182405081119e-05]
Function value: 14705.551115925946
Iterations: 3
Function calls: 26
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.637786562819313e-01, 3.301518240508112e-05])
fk: 14705.601150427008
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46378, 3.3015e-05] fk: 14705.5514429
Parameter values: [0.46378072251610092, 6.4272427853325127e-09]
Function value: 14705.551224968609
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.637807225161009e-01, 6.427242785332513e-09])
fk: 14705.551234687866
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46378, 6.4272e-09] fk: 14705.551225
Parameter values: [0.46378072291838501, 6.2567423739871533e-13]
Function value: 14705.55122496862
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.637807229183850e-01, 6.256742373987153e-13])
fk: 14705.551224969566
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46378, 6.2567e-13] fk: 14705.551225
Parameter values: [0.46378072291842415, 3.0322581923510702e-17]
Function value: 14705.551224968616
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.637807229184241e-01, 3.032258192351070e-17])
fk: 14705.551224968616
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46378, 3.0323e-17] fk: 14705.551225
Parameter values: [0.46378072291842415, 2.2755623165882172e-17]
Function value: 14705.551224968616
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46378072291842415, 2.2755623165882172e-17]
Function value: 14705.551224968616
Iterations: 8
Function calls: 43
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14705.551225 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 9541.1886625134284
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 9541.18866251
Parameter values: [0.40230868081234566, 0.090057038223278707]
Function value: 9126.2180566886
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.402308680812346, 0.090057038223279])
fk: 9621.2749322439322
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40231, 0.090057] fk: 9618.80337002
Parameter values: [0.40806743968010056, 2.373907053696998e-05]
Function value: 9531.9453504043267
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.080674396801006e-01, 2.373907053696998e-05])
fk: 9531.9688977170754
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40807, 2.3739e-05] fk: 9531.94551947
Parameter values: [0.40806895789129333, 3.1292265767218113e-09]
Function value: 9531.9454067735314
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.080689578912933e-01, 3.129226576721811e-09])
fk: 9531.9454098700498
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40807, 3.1292e-09] fk: 9531.94540677
Parameter values: [0.40806895809143345, 2.0625712308136944e-13]
Function value: 9531.9454067735351
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.080689580914335e-01, 2.062571230813694e-13])
fk: 9531.9454067737388
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40807, 2.0626e-13] fk: 9531.94540677
Parameter values: [0.40806895809144667, 6.8509828117530211e-18]
Function value: 9531.9454067735314
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.080689580914467e-01, 6.850982811753021e-18])
fk: 9531.9454067735314
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40807, 6.851e-18] fk: 9531.94540677
Parameter values: [0.40806895809144667, 6.9069921275729088e-20]
Function value: 9531.9454067735314
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.40806895809144667, 6.9069921275729088e-20]
Function value: 9531.9454067735314
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9531.94540677 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 10820.198656865867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 10820.1986569
Parameter values: [0.5080755731091261, 0.088569645782936524]
Function value: 10414.395796426772
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.508075573109126, 0.088569645782937])
fk: 10907.863146550395
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50808, 0.08857] fk: 10904.5968216
Parameter values: [0.51338940785309506, 2.7073074849515762e-05]
Function value: 10806.864689397484
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.133894078530951e-01, 2.707307484951576e-05])
fk: 10806.895561585874
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51339, 2.7073e-05] fk: 10806.8649093
Parameter values: [0.51339103238071915, 4.1383445362682693e-09]
Function value: 10806.864762715031
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.133910323807191e-01, 4.138344536268269e-09])
fk: 10806.864767422894
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51339, 4.1383e-09] fk: 10806.8647627
Parameter values: [0.51339103262906061, 3.16314227601573e-13]
Function value: 10806.864762715035
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.133910326290606e-01, 3.163142276015730e-13])
fk: 10806.864762715395
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51339, 3.1631e-13] fk: 10806.8647627
Parameter values: [0.51339103262907959, 1.2296162028352019e-17]
Function value: 10806.864762715029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.133910326290796e-01, 1.229616202835202e-17])
fk: 10806.864762715029
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51339, 1.2296e-17] fk: 10806.8647627
Parameter values: [0.51339103262907959, -7.4657170817503995e-20]
Function value: 10806.864762715029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.51339103262907959, -7.4657170817503995e-20]
Function value: 10806.864762715029
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10806.8647627 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 8747.1825981243474
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 8747.18259812
Parameter values: [0.53024981109975411, 0.090623537243302063]
Function value: 8274.3326439177308
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.530249811099754, 0.090623537243302])
fk: 8769.9367412263437
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53025, 0.090624] fk: 8767.73878988
Parameter values: [0.53549185270390776, 2.3240646340701773e-05]
Function value: 8685.174534000058
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.354918527039078e-01, 2.324064634070177e-05])
fk: 8685.1962714927795
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549, 2.3241e-05] fk: 8685.17469604
Parameter values: [0.53549319721177346, 2.98044485103985e-09]
Function value: 8685.1745880266772
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.354931972117735e-01, 2.980444851039850e-09])
fk: 8685.1745908074245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549, 2.9804e-09] fk: 8685.17458803
Parameter values: [0.53549319738420798, 1.911225157331432e-13]
Function value: 8685.1745880266826
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.354931973842080e-01, 1.911225157331432e-13])
fk: 8685.1745880268609
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549, 1.9112e-13] fk: 8685.17458803
Parameter values: [0.53549319738421897, 6.0101952825962428e-18]
Function value: 8685.174588026679
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.354931973842190e-01, 6.010195282596243e-18])
fk: 8685.174588026679
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53549, 6.0102e-18] fk: 8685.17458803
Parameter values: [0.53549319738421897, -3.1353510248945646e-20]
Function value: 8685.174588026679
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53549319738421897, -3.1353510248945646e-20]
Function value: 8685.174588026679
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8685.17458803 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 4337.4720387558336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 4337.47203876
Parameter values: [0.53955297701415261, 0.096090860627104618]
Function value: 3841.1763017812423
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.539552977014153, 0.096090860627105])
fk: 4340.4122332494062
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53955, 0.096091] fk: 4340.03019898
Parameter values: [0.54494311605029433, 9.9195965391527625e-06]
Function value: 4302.9442948409778
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.449431160502943e-01, 9.919596539152763e-06])
fk: 4302.9481627096775
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54494, 9.9196e-06] fk: 4302.94432436
Parameter values: [0.54494367251075393, 5.1203347541689428e-10]
Function value: 4302.9443046818324
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.449436725107539e-01, 5.120334754168943e-10])
fk: 4302.9443048809771
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54494, 5.1203e-10] fk: 4302.94430468
Parameter values: [0.54494367253947817, 1.3215452592424447e-14]
Function value: 4302.9443046818324
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54494367253947817, 1.3215452592424447e-14]
Function value: 4302.9443046818378
Iterations: 7
Function calls: 48
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4302.94430468 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 2475.4710637640464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 2475.47106376
Parameter values: [0.59115954143981553, 0.097901611611826075]
Function value: 1996.0525003387447
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.591159541439816, 0.097901611611826])
fk: 2495.8323386473635
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59116, 0.097902] fk: 2495.7222578
Parameter values: [0.59613384401423608, 6.3947898510928067e-06]
Function value: 2475.3513841716203
Iterations: 4
Function calls: 38
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.961338440142361e-01, 6.394789851092807e-06])
fk: 2475.3527219575635
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59613, 6.3948e-06] fk: 2475.35139644
Parameter values: [0.59613416893900528, 2.0885597378131853e-10]
Function value: 2475.3513882612206
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.961341689390053e-01, 2.088559737813185e-10])
fk: 2475.3513883047794
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59613, 2.0886e-10] fk: 2475.35138826
Parameter values: [0.59613416893933691, 2.0232933118579053e-10]
Function value: 2475.3513882612206
Iterations: 1
Function calls: 8
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59613416893933691, 2.0232933118579053e-10]
Function value: 2475.3513883034184
Iterations: 7
Function calls: 52
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (2475.3513883 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 5561.098815981215
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 5561.09881598
Parameter values: [0.56353888294134291, 0.095500993952532726]
Function value: 5088.5609635794972
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.563538882941343, 0.095500993952533])
fk: 5587.5489108087395
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56354, 0.095501] fk: 5587.04288442
Parameter values: [0.56852815543608437, 1.2075625232550041e-05]
Function value: 5544.698279296812
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.685281554360844e-01, 1.207562523255004e-05])
fk: 5544.7036975458341
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56853, 1.2076e-05] fk: 5544.69832304
Parameter values: [0.56852878634463977, 7.6349961705831585e-10]
Function value: 5544.698293880725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.685287863446398e-01, 7.634996170583159e-10])
fk: 5544.6982942223804
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56853, 7.635e-10] fk: 5544.69829388
Parameter values: [0.56852878636458548, 3.8176187732989147e-10]
Function value: 5544.6982938807259
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.685287863645855e-01, 3.817618773298915e-10])
fk: 5544.6982940515591
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56853, 3.8176e-10] fk: 5544.69829388
Parameter values: [0.56852878636832549, 3.1018341111834141e-10]
Function value: 5544.6982938807259
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56852878636832549, 3.1018341111834141e-10]
Function value: 5544.6982940195285
Iterations: 7
Function calls: 40
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (5544.69829402 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 7645.0932470122434
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 7645.09324701
Parameter values: [0.59386858637399098, 0.094805179479781038]
Function value: 7195.516570320041
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.593868586373991, 0.094805179479781])
fk: 7694.1672623081768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59387, 0.094805] fk: 7693.4926083
Parameter values: [0.59858732629288436, 1.4686546813965501e-05]
Function value: 7645.0569092003807
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.985873262928844e-01, 1.468654681396550e-05])
fk: 7645.0645170283915
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59859, 1.4687e-05] fk: 7645.05697391
Parameter values: [0.59858805734326992, 1.1376560161826599e-09]
Function value: 7645.0569307731885
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.985880573432699e-01, 1.137656016182660e-09])
fk: 7645.0569313608385
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59859, 1.1377e-09] fk: 7645.05693077
Parameter values: [0.59858805739990117, 4.4064679294368319e-14]
Function value: 7645.0569307731885
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59858805739990117, 4.4064679294368319e-14]
Function value: 7645.0569307732112
Iterations: 6
Function calls: 33
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (7645.05693077 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 3594.7798355316936
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 3594.77983553
Parameter values: [0.55824937912041794, 0.097008365951636005]
Function value: 3107.4747334013277
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.558249379120418, 0.097008365951636])
fk: 3607.0272396873611
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55825, 0.097008] fk: 3606.80349283
Parameter values: [0.56356974908345048, 8.0434377068491769e-06]
Function value: 3578.0839147065103
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.635697490834505e-01, 8.043437706849177e-06])
fk: 3578.0863145390322
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56357, 8.0434e-06] fk: 3578.08393412
Parameter values: [0.56357019023961441, 3.3347418874509871e-10]
Function value: 3578.0839211767357
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.635701902396144e-01, 3.334741887450987e-10])
fk: 3578.0839212759624
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56357, 3.3347e-10] fk: 3578.08392118
Parameter values: [0.56357019024418697, 2.5010736975021663e-10]
Function value: 3578.0839211767357
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56357019024418697, 2.5010736975021663e-10]
Function value: 3578.0839212511564
Iterations: 6
Function calls: 35
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3578.08392125 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 10070.700538052157
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 10070.7005381
Parameter values: [0.44340761876634238, 0.089613769108228797]
Function value: 9404.3526578220717
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.443407618766342, 0.089613769108229])
fk: 9898.9589682152127
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44341, 0.089614] fk: 9896.26212341
Parameter values: [0.44904024367788786, 2.475185403050641e-05]
Function value: 9806.1058492044267
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.490402436778879e-01, 2.475185403050641e-05])
fk: 9806.1314957860959
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44904, 2.4752e-05] fk: 9806.106033
Parameter values: [0.44904179965714974, 3.4187765173695974e-09]
Function value: 9806.1059104867782
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.490417996571497e-01, 3.418776517369597e-09])
fk: 9806.1059140206726
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44904, 3.4188e-09] fk: 9806.10591049
Parameter values: [0.44904179987207965, 2.3612009726535065e-13]
Function value: 9806.1059104867818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.490417998720796e-01, 2.361200972653507e-13])
fk: 9806.1059104870255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44904, 2.3612e-13] fk: 9806.10591049
Parameter values: [0.44904179987208698, 1.1806420151808014e-13]
Function value: 9806.1059104867818
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44904179987208698, 1.1806420151808014e-13]
Function value: 9806.1059104869037
Iterations: 7
Function calls: 38
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (9806.10591049 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 12877.233178063123
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 12877.2331781
Parameter values: [0.42686425955735557, 0.085983035825611648]
Function value: 12340.193411803697
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.426864259557356, 0.085983035825612])
fk: 12830.369647570393
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42686, 0.085983] fk: 12825.4577655
Parameter values: [0.43228344691700632, 3.3148552325976393e-05]
Function value: 12710.132555609342
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.322834469170063e-01, 3.314855232597639e-05])
fk: 12710.178909933727
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43228, 3.3149e-05] fk: 12710.1328853
Parameter values: [0.43228553654838714, 6.3910186674228731e-09]
Function value: 12710.132665534366
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.322855365483871e-01, 6.391018667422873e-09])
fk: 12710.132674450255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43229, 6.391e-09] fk: 12710.1326655
Parameter values: [0.43228553695130562, 6.161517720305179e-13]
Function value: 12710.132665534373
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.322855369513056e-01, 6.161517720305179e-13])
fk: 12710.132665535233
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43229, 6.1615e-13] fk: 12710.1326655
Parameter values: [0.43228553695134447, 2.98093431967047e-17]
Function value: 12710.132665534367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.322855369513445e-01, 2.980934319670470e-17])
fk: 12710.132665534367
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43229, 2.9809e-17] fk: 12710.1326655
Parameter values: [0.43228553695134447, -9.9758178432554977e-20]
Function value: 12710.132665534367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43228553695134447, -9.9758178432554977e-20]
Function value: 12710.132665534367
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12710.1326655 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 5301.5647869842051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 5301.56478698
Parameter values: [0.56615841344945006, 0.094420471574317433]
Function value: 4836.0264215436964
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.56615841344945 , 0.094420471574317])
fk: 5334.4698646710467
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56616, 0.09442] fk: 5333.69158623
Parameter values: [0.57144371023853491, 1.38570173990949e-05]
Function value: 5281.918532771263
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.714437102385349e-01, 1.385701739909490e-05])
fk: 5281.9262451318173
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57144, 1.3857e-05] fk: 5281.91859038
Parameter values: [0.57144448595828001, 1.016892942396516e-09]
Function value: 5281.9185519757748
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.714444859582800e-01, 1.016892942396516e-09])
fk: 5281.9185525403345
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57144, 1.0169e-09] fk: 5281.91855198
Parameter values: [0.57144448597317909, 7.5076275821133907e-10]
Function value: 5281.9185519757739
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 5.714444859731791e-01, 7.507627582113391e-10])
fk: 5281.9185523925835
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57144, 7.5076e-10] fk: 5281.91855198
Parameter values: [0.57144448603622422, -3.753558348223766e-10]
Function value: 5281.9185519757739
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.57144448603622422, -3.753558348223766e-10]
Function value: 5281.9185517673841
Iterations: 8
Function calls: 47
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5281.91855177 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 3793.9008961135905
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 3793.90089611
Parameter values: [0.38338549417921386, 0.095619461527347668]
Function value: 3328.3587402424478
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.383385494179214, 0.095619461527348])
fk: 3827.3992843769283
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38339, 0.095619] fk: 3826.91955644
Parameter values: [0.38952807532643641, 1.2133207150529478e-05]
Function value: 3785.6288284548764
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 3.895280753264364e-01, 1.213320715052948e-05])
fk: 3785.6341287314767
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38953, 1.2133e-05] fk: 3785.62887262
Parameter values: [0.38952885481146116, 7.6984357613152084e-10]
Function value: 3785.6288431782164
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.895288548114612e-01, 7.698435761315208e-10])
fk: 3785.6288435135812
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38953, 7.6984e-10] fk: 3785.62884318
Parameter values: [0.38952885486092048, 2.4423757727572734e-14]
Function value: 3785.6288431782159
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.895288548609205e-01, 2.442375772757273e-14])
fk: 3785.6288431782264
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38953, 2.4424e-14] fk: 3785.62884318
Parameter values: [0.38952885486092209, 3.7124901360617039e-19]
Function value: 3785.628843178215
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 3.895288548609221e-01, 3.712490136061704e-19])
fk: 3785.628843178215
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38953, 3.7125e-19] fk: 3785.62884318
Parameter values: [0.38952885486092209, 2.7994489650104863e-19]
Function value: 3785.628843178215
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38952885486092209, 2.7994489650104863e-19]
Function value: 3785.628843178215
Iterations: 8
Function calls: 41
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3785.62884318 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 22563.843911885499
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 22563.8439119
Parameter values: [0.6119523869453013, 0.07604914041392076]
Function value: 22249.384666518767
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.611952386945301, 0.076049140413921])
fk: 22720.702482773162
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61195, 0.076049] fk: 22706.3613909
Parameter values: [0.61610648747457286, 4.8687255450791545e-05]
Function value: 22538.92851679619
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.161064874745729e-01, 4.868725545079155e-05])
fk: 22539.044889913199
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61611, 4.8687e-05] fk: 22538.9292279
Parameter values: [0.61610914781385939, 1.5589971588393604e-08]
Function value: 22538.928753992881
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.161091478138594e-01, 1.558997158839360e-08])
fk: 22538.928791180348
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61611, 1.559e-08] fk: 22538.928754
Parameter values: [0.61610914866585342, 2.4964033940560894e-12]
Function value: 22538.928753992932
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.161091486658534e-01, 2.496403394056089e-12])
fk: 22538.928753998887
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61611, 2.4964e-12] fk: 22538.928754
Parameter values: [0.61610914866588751, 1.8723525909436596e-12]
Function value: 22538.928753992932
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.61610914866588751, 1.8723525909436596e-12]
Function value: 22538.928753997399
Iterations: 6
Function calls: 27
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22538.928754 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 8044.5851101603221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 8044.58511016
Parameter values: [0.47786647346093214, 0.090547774345306642]
Function value: 7612.501834880276
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.477866473460932, 0.090547774345307])
fk: 8108.0346063889137
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47787, 0.090548] fk: 8105.80099214
Parameter values: [0.48339663289049833, 2.5383834977589156e-05]
Function value: 8022.6766518008599
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.833966328904983e-01, 2.538383497758916e-05])
fk: 8022.7005807405712
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834, 2.5384e-05] fk: 8022.6768451
Parameter values: [0.48339818341268931, 3.5585049515217534e-09]
Function value: 8022.6767162528322
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.833981834126893e-01, 3.558504951521753e-09])
fk: 8022.676719598343
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834, 3.5585e-09] fk: 8022.67671625
Parameter values: [0.48339818363006892, 2.4944717454469594e-13]
Function value: 8022.6767162528358
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.833981836300689e-01, 2.494471745446959e-13])
fk: 8022.6767162530705
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834, 2.4945e-13] fk: 8022.67671625
Parameter values: [0.48339818363008413, 8.8082058839917785e-18]
Function value: 8022.6767162528349
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.833981836300841e-01, 8.808205883991779e-18])
fk: 8022.6767162528349
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4834, 8.8082e-18] fk: 8022.67671625
Parameter values: [0.48339818363008413, 2.7236356701197157e-20]
Function value: 8022.6767162528349
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48339818363008413, 2.7236356701197157e-20]
Function value: 8022.6767162528349
Iterations: 8
Function calls: 39
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8022.67671625 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 8036.7257655587882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 8036.72576556
Parameter values: [0.5805896458516373, 0.091406184105244426]
Function value: 7610.8487306689731
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.580589645851637, 0.091406184105244])
fk: 8107.1560470873255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58059, 0.091406] fk: 8105.3097053
Parameter values: [0.5857120224284057, 2.1508386425655307e-05]
Function value: 8028.7998552560093
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.857120224284057e-01, 2.150838642565531e-05])
fk: 8028.8182929062541
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58571, 2.1508e-05] fk: 8028.79999404
Parameter values: [0.58571322789409397, 2.5308195775202618e-09]
Function value: 8028.7999015279674
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.857132278940940e-01, 2.530819577520262e-09])
fk: 8028.7999036920191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58571, 2.5308e-09] fk: 8028.79990153
Parameter values: [0.58571322803594528, 1.4890496121249493e-13]
Function value: 8028.7999015279656
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.857132280359453e-01, 1.489049612124949e-13])
fk: 8028.799901528093
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58571, 1.489e-13] fk: 8028.79990153
Parameter values: [0.58571322803595383, 4.4508336076645954e-18]
Function value: 8028.7999015279638
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.857132280359538e-01, 4.450833607664595e-18])
fk: 8028.7999015279638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58571, 4.4508e-18] fk: 8028.79990153
Parameter values: [0.58571322803595383, 7.5712691795378615e-21]
Function value: 8028.7999015279638
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58571322803595383, 7.5712691795378615e-21]
Function value: 8028.7999015279638
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8028.79990153 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8, 0. ])
fk: 10693.062348843969
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0] fk: 10693.0623488
Parameter values: [0.79942606978033026, 0.088975840692251493]
Function value: 10296.645060191733
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.79942606978033 , 0.088975840692251])
fk: 10790.568455769604
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79943, 0.088976] fk: 10787.5301536
Parameter values: [0.80348066465830414, 2.5373413260919818e-05]
Function value: 10692.705833613994
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 8.034806646583041e-01, 2.537341326091982e-05])
fk: 10692.733741287981
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80348, 2.5373e-05] fk: 10692.7060268
Parameter values: [0.80348182107988808, 3.6184086978765042e-09]
Function value: 10692.705898013364
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.034818210798881e-01, 3.618408697876504e-09])
fk: 10692.705901983991
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80348, 3.6184e-09] fk: 10692.705898
Parameter values: [0.80348182124481282, 2.5802192679939132e-13]
Function value: 10692.70589801337
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.034818212448128e-01, 2.580219267993913e-13])
fk: 10692.705898013653
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80348, 2.5802e-13] fk: 10692.705898
Parameter values: [0.8034818212448247, 9.265408131860121e-18]
Function value: 10692.70589801337
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8034818212448247, 9.265408131860121e-18]
Function value: 10692.70589801337
Iterations: 7
Function calls: 37
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10692.705898 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 11421.658300851494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 11421.6583009
Parameter values: [0.42478289388749213, 0.088054624924677888]
Function value: 10915.204149549732
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.424782893887492, 0.088054624924678])
fk: 11408.069550265227
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42478, 0.088055] fk: 11404.5022506
Parameter values: [0.43032943190732625, 2.756092108957206e-05]
Function value: 11303.12768473793
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.303294319073263e-01, 2.756092108957206e-05])
fk: 11303.160531331478
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43033, 2.7561e-05] fk: 11303.1279126
Parameter values: [0.43033116823434153, 4.3139316508693638e-09]
Function value: 11303.127760722149
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.303311682343415e-01, 4.313931650869364e-09])
fk: 11303.127765851519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43033, 4.3139e-09] fk: 11303.1277607
Parameter values: [0.43033116850613878, 3.3764225014080473e-13]
Function value: 11303.127760722151
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.303311685061388e-01, 3.376422501408047e-13])
fk: 11303.127760722553
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43033, 3.3764e-13] fk: 11303.1277607
Parameter values: [0.43033116850616004, 1.3378954556028711e-17]
Function value: 11303.127760722151
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43033116850616004, 1.3378954556028711e-17]
Function value: 11303.127760722151
Iterations: 7
Function calls: 37
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11303.1277607 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 3030.0863375220893
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 3030.08633752
Parameter values: [0.60283584628738696, 0.096910142390401813]
Function value: 2559.1173458361682
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.602835846287387, 0.096910142390402])
fk: 3058.6399848337887
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60284, 0.09691] fk: 3058.40130433
Parameter values: [0.60859205150571405, 7.6582273908561583e-06]
Function value: 3028.7703467332572
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.085920515057140e-01, 7.658227390856158e-06])
fk: 3028.7727071516306
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60859, 7.6582e-06] fk: 3028.77036433
Parameter values: [0.60859250640206697, 3.026038490557036e-10]
Function value: 3028.7703525985671
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.085925064020670e-01, 3.026038490557036e-10])
fk: 3028.7703526916039
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60859, 3.026e-10] fk: 3028.7703526
Parameter values: [0.60859250642004181, 5.9786097304683936e-15]
Function value: 3028.7703525985662
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.085925064200418e-01, 5.978609730468394e-15])
fk: 3028.770352598568
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60859, 5.9786e-15] fk: 3028.7703526
Parameter values: [0.60859250642004226, 9.4185815658907926e-20]
Function value: 3028.7703525985662
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60859250642004226, 9.4185815658907926e-20]
Function value: 3028.7703525985662
Iterations: 7
Function calls: 37
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3028.7703526 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9, 0. ])
fk: 9861.7461079348141
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0] fk: 9861.74610793
Parameter values: [0.9014781092227605, 0.088887834355236423]
Function value: 9465.4601256989463
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.901478109222761, 0.088887834355236])
fk: 9959.2861144331127
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90148, 0.088888] fk: 9956.1991088
Parameter values: [0.90553224263016152, 2.775536041445259e-05]
Function value: 9860.7591919050446
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 9.055322426301615e-01, 2.775536041445259e-05])
fk: 9860.789957085286
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90553, 2.7755e-05] fk: 9860.75942301
Parameter values: [0.90553350873710803, 4.3340032364813305e-09]
Function value: 9860.7592689651028
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.055335087371080e-01, 4.334003236481331e-09])
fk: 9860.7592737570576
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90553, 4.334e-09] fk: 9860.75926897
Parameter values: [0.90553350893482609, 3.3840404338821305e-13]
Function value: 9860.7592689651101
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 9.055335089348261e-01, 3.384040433882131e-13])
fk: 9860.7592689654848
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90553, 3.384e-13] fk: 9860.75926897
Parameter values: [0.90553350893484152, 1.3140277960890014e-17]
Function value: 9860.7592689651065
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 9.055335089348415e-01, 1.314027796089001e-17])
fk: 9860.7592689651065
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.90553, 1.314e-17] fk: 9860.75926897
Parameter values: [0.90553350893484152, 9.8816061959894567e-18]
Function value: 9860.7592689651065
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.90553350893484152, 9.8816061959894567e-18]
Function value: 9860.7592689651065
Iterations: 8
Function calls: 42
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (9860.75926897 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 2785.8942213662012
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 2785.89422137
Parameter values: [0.36935649384815367, 0.096970710249584702]
Function value: 2271.5774349375988
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.369356493848154, 0.096970710249585])
fk: 2771.1186051180002
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.36936, 0.096971] fk: 2770.88919021
Parameter values: [0.37566936093365261, 8.2712640427085038e-06]
Function value: 2741.823574287931
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 3.756693609336526e-01, 8.271264042708504e-06])
fk: 2741.8260730520888
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37567, 8.2713e-06] fk: 2741.82359481
Parameter values: [0.37566989942220635, 3.527700615382301e-10]
Function value: 2741.8235811298964
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.756698994222064e-01, 3.527700615382301e-10])
fk: 2741.8235812361772
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37567, 3.5277e-10] fk: 2741.82358113
Parameter values: [0.37566989944517348, 7.5230940112803455e-15]
Function value: 2741.823581129896
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.756698994451735e-01, 7.523094011280346e-15])
fk: 2741.8235811298982
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37567, 7.5231e-15] fk: 2741.82358113
Parameter values: [0.37566989944517348, 7.0529079476227219e-15]
Function value: 2741.823581129896
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.37566989944517348, 7.0529079476227219e-15]
Function value: 2741.8235811298982
Iterations: 7
Function calls: 40
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2741.82358113 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 12396.229978120295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 12396.2299781
Parameter values: [0.60418581833065954, 0.087130301384915121]
Function value: 12011.8822083138
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.60418581833066 , 0.087130301384915])
fk: 12503.600751191643
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60419, 0.08713] fk: 12499.4600226
Parameter values: [0.60906814099759898, 2.8949759480151847e-05]
Function value: 12391.718919411958
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.090681409975990e-01, 2.894975948015185e-05])
fk: 12391.75609307105
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60907, 2.895e-05] fk: 12391.7191708
Parameter values: [0.60906976345901165, 4.8101969964763178e-09]
Function value: 12391.719003248665
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.090697634590116e-01, 4.810196996476318e-09])
fk: 12391.719009411387
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60907, 4.8102e-09] fk: 12391.7190032
Parameter values: [0.60906976372861676, 3.9965702627396622e-13]
Function value: 12391.719003248671
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.090697637286168e-01, 3.996570262739662e-13])
fk: 12391.719003249182
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60907, 3.9966e-13] fk: 12391.7190032
Parameter values: [0.60906976372863919, 1.6521701997775461e-17]
Function value: 12391.719003248669
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 6.090697637286392e-01, 1.652170199777546e-17])
fk: 12391.719003248669
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60907, 1.6522e-17] fk: 12391.7190032
Parameter values: [0.60906976372863919, 3.0124117394913554e-20]
Function value: 12391.719003248669
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60906976372863919, 3.0124117394913554e-20]
Function value: 12391.719003248669
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12391.7190032 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 16397.160174027202
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 16397.160174
Parameter values: [0.4206554912471811, 0.083637250877161784]
Function value: 15830.63465540685
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.420655491247181, 0.083637250877162])
fk: 16317.247677464002
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42066, 0.083637] fk: 16310.5541885
Parameter values: [0.42607842295955123, 3.4529625524314794e-05]
Function value: 16180.682938416578
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.260784229595512e-01, 3.452962552431479e-05])
fk: 16180.739319147049
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42608, 3.453e-05] fk: 16180.6832961
Parameter values: [0.42608066227828456, 7.1292468156917781e-09]
Function value: 16180.683057695311
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.260806622782846e-01, 7.129246815691778e-09])
fk: 16180.683069311473
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42608, 7.1292e-09] fk: 16180.6830577
Parameter values: [0.42608066274067896, 7.360550847029259e-13]
Function value: 16180.683057695323
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.260806627406790e-01, 7.360550847029259e-13])
fk: 16180.683057696522
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42608, 7.3606e-13] fk: 16180.6830577
Parameter values: [0.4260806627406849, 6.4405292163908514e-13]
Function value: 16180.683057695323
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4260806627406849, 6.4405292163908514e-13]
Function value: 16180.683057696373
Iterations: 6
Function calls: 28
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16180.6830577 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 13131.70464441924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 13131.7046444
Parameter values: [0.51686178628892177, 0.086466362853177783]
Function value: 12720.930793913723
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.516861786288922, 0.086466362853178])
fk: 13211.772827192632
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51686, 0.086466] fk: 13207.1938438
Parameter values: [0.52197054976698631, 3.0136368513200909e-05]
Function value: 13095.012967384089
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.219705497669863e-01, 3.013636851320091e-05])
fk: 13095.053662031656
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52197, 3.0136e-05] fk: 13095.0132398
Parameter values: [0.52197233064926718, 5.2526726798650945e-09]
Function value: 13095.013058235822
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.219723306492672e-01, 5.252672679865094e-09])
fk: 13095.013065312933
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52197, 5.2527e-09] fk: 13095.0130582
Parameter values: [0.5219723309596962, 4.5780157449480512e-13]
Function value: 13095.013058235829
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.219723309596962e-01, 4.578015744948051e-13])
fk: 13095.013058236445
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52197, 4.578e-13] fk: 13095.0130582
Parameter values: [0.52197233095972329, 1.9982398972372536e-17]
Function value: 13095.013058235823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.219723309597233e-01, 1.998239897237254e-17])
fk: 13095.013058235823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52197, 1.9982e-17] fk: 13095.0130582
Parameter values: [0.52197233095972329, 1.6491964142452435e-19]
Function value: 13095.013058235823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52197233095972329, 1.6491964142452435e-19]
Function value: 13095.013058235823
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13095.0130582 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 4649.4365893184222
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 4649.43658932
Parameter values: [0.41617781324503705, 0.095618180302871406]
Function value: 4150.4732861724951
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.416177813245037, 0.095618180302871])
fk: 4649.5132689795882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41618, 0.095618] fk: 4649.03326038
Parameter values: [0.42237945961482576, 1.0335814488654244e-05]
Function value: 4607.7139355714517
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.223794596148258e-01, 1.033581448865424e-05])
fk: 4607.7184538560969
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238, 1.0336e-05] fk: 4607.71396762
Parameter values: [0.42238013001590197, 5.5865335958526943e-10]
Function value: 4607.7139462555151
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.223801300159020e-01, 5.586533595852694e-10])
fk: 4607.7139464991524
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238, 5.5865e-10] fk: 4607.71394626
Parameter values: [0.42238013005213815, 1.5098084096730072e-14]
Function value: 4607.7139462555142
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.223801300521381e-01, 1.509808409673007e-14])
fk: 4607.7139462555206
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238, 1.5098e-14] fk: 4607.71394626
Parameter values: [0.42238013005213915, 2.1953794667859975e-19]
Function value: 4607.7139462555133
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.223801300521391e-01, 2.195379466785998e-19])
fk: 4607.7139462555133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42238, 2.1954e-19] fk: 4607.71394626
Parameter values: [0.42238013005213915, -1.3375345242453922e-20]
Function value: 4607.7139462555133
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42238013005213915, -1.3375345242453922e-20]
Function value: 4607.7139462555133
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4607.71394626 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 10685.89559493526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 10685.8955949
Parameter values: [0.52472121244986936, 0.089214468374158515]
Function value: 10231.78580674013
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.524721212449869, 0.089214468374159])
fk: 10725.96942211753
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52472, 0.089214] fk: 10723.0612298
Parameter values: [0.53002330883997351, 2.440550672637605e-05]
Function value: 10629.964607535123
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.300233088399735e-01, 2.440550672637605e-05])
fk: 10629.990870608712
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53002, 2.4406e-05] fk: 10629.9647862
Parameter values: [0.53002475947968752, 3.3386414253091352e-09]
Function value: 10629.964667114295
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.300247594796875e-01, 3.338641425309135e-09])
fk: 10629.964670698899
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53002, 3.3386e-09] fk: 10629.9646671
Parameter values: [0.53002475967814677, 2.2837683097463314e-13]
Function value: 10629.964667114298
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.300247596781468e-01, 2.283768309746331e-13])
fk: 10629.964667114544
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53002, 2.2838e-13] fk: 10629.9646671
Parameter values: [0.53002475967816032, 7.6058850146815798e-18]
Function value: 10629.964667114296
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.300247596781603e-01, 7.605885014681580e-18])
fk: 10629.964667114296
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53002, 7.6059e-18] fk: 10629.9646671
Parameter values: [0.53002475967816032, 3.8249888698637412e-18]
Function value: 10629.964667114296
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53002475967816032, 3.8249888698637412e-18]
Function value: 10629.964667114296
Iterations: 8
Function calls: 41
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10629.9646671 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 5192.4133261059078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 5192.41332611
Parameter values: [0.5966716945871211, 0.094660994759764916]
Function value: 4744.1654054224227
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.596671694587121, 0.094660994759765])
fk: 5242.7401565746595
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59667, 0.094661] fk: 5242.02753215
Parameter values: [0.60197164500792599, 1.3114664147871407e-05]
Function value: 5192.3247465832492
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.019716450079260e-01, 1.311466414787141e-05])
fk: 5192.3317313098687
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60197, 1.3115e-05] fk: 5192.32479818
Parameter values: [0.60197237933239789, 9.0853857649286394e-10]
Function value: 5192.3247637850754
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.019723793323979e-01, 9.085385764928639e-10])
fk: 5192.3247642677616
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60197, 9.0854e-10] fk: 5192.32476379
Parameter values: [0.60197237938327108, 3.1471485242786189e-14]
Function value: 5192.3247637850754
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60197237938327108, 3.1471485242786189e-14]
Function value: 5192.3247637850918
Iterations: 6
Function calls: 34
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.32476379 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 44841.325604612859
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 44841.3256046
Parameter values: [0.44773807888737549, 0.051249421979331945]
Function value: 43559.975523299807
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.447738078887375, 0.051249421979332])
fk: 43941.144580432345
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44774, 0.051249] fk: 43881.729109
Parameter values: [0.45092714805352968, 6.9367921688275047e-05]
Function value: 43691.656192549621
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.509271480535297e-01, 6.936792168827505e-05])
fk: 43691.993883986601
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45093, 6.9368e-05] fk: 43691.6576361
Parameter values: [0.45093146749572022, 4.6977771885991886e-08]
Function value: 43691.656674392223
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.509314674957202e-01, 4.697777188599189e-08])
fk: 43691.65690275938
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45093, 4.6978e-08] fk: 43691.6566744
Parameter values: [0.45093147042195042, 1.5912675940626598e-11]
Function value: 43691.656674392674
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.509314704219504e-01, 1.591267594062660e-11])
fk: 43691.656674470025
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45093, 1.5913e-11] fk: 43691.6566744
Parameter values: [0.45093147042294174, 2.6940928083021306e-15]
Function value: 43691.65667439266
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.509314704229417e-01, 2.694092808302131e-15])
fk: 43691.656674392674
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45093, 2.6941e-15] fk: 43691.6566744
Parameter values: [0.45093147042294185, 1.3475858385841866e-15]
Function value: 43691.65667439266
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45093147042294185, 1.3475858385841866e-15]
Function value: 43691.656674392667
Iterations: 7
Function calls: 29
Gradient calls: 13
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (43691.6566744 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 36148.358718026713
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 36148.358718
Parameter values: [0.45823070833255303, 0.061341831137667363]
Function value: 35451.031448747308
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.458230708332553, 0.061341831137667])
fk: 35876.308747757874
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45823, 0.061342] fk: 35838.9473973
Parameter values: [0.46203444216158673, 6.4357935490411827e-05]
Function value: 35639.567244474543
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.620344421615867e-01, 6.435793549041183e-05])
fk: 35639.815626273936
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46203, 6.4358e-05] fk: 35639.5684871
Parameter values: [0.46203843501504005, 3.3778888921395735e-08]
Function value: 35639.567659103712
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.620384350150400e-01, 3.377888892139573e-08])
fk: 35639.567789251698
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46204, 3.3779e-08] fk: 35639.5676591
Parameter values: [0.46203843711127823, 8.8669156824006378e-12]
Function value: 35639.567659103945
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.620384371112782e-01, 8.866915682400638e-12])
fk: 35639.567659138105
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46204, 8.8669e-12] fk: 35639.5676591
Parameter values: [0.46203843711182857, 1.1636864660873182e-15]
Function value: 35639.567659103945
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46203843711182857, 1.1636864660873182e-15]
Function value: 35639.567659103952
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (35639.5676591 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7, 0. ])
fk: 24069.884505342136
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0] fk: 24069.8845053
Parameter values: [0.68148126144174326, 0.073658472662077534]
Function value: 23779.209382181682
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.681481261441743, 0.073658472662078])
fk: 24244.515579056955
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.68148, 0.073658] fk: 24227.1686775
Parameter values: [0.68519447262020527, 5.2882064470445231e-05]
Function value: 24050.87743313719
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.851944726202053e-01, 5.288206447044523e-05])
fk: 24051.016452920609
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.68519, 5.2882e-05] fk: 24050.8782721
Parameter values: [0.68519713942524363, 1.8989783933733592e-08]
Function value: 24050.877712989302
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.851971394252436e-01, 1.898978393373359e-08])
fk: 24050.877762810378
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6852, 1.899e-08] fk: 24050.877713
Parameter values: [0.6851971403830569, 3.410198613554462e-12]
Function value: 24050.877712989375
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.851971403830569e-01, 3.410198613554462e-12])
fk: 24050.877712998321
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6852, 3.4102e-12] fk: 24050.877713
Parameter values: [0.6851971403832291, 3.0630715899769519e-16]
Function value: 24050.877712989375
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.6851971403832291, 3.0630715899769519e-16]
Function value: 24050.877712989375
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24050.877713 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 7439.6317790309622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 7439.63177903
Parameter values: [0.47338010578976603, 0.090766206022339743]
Function value: 6999.8259598562045
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.473380105789766, 0.09076620602234 ])
fk: 7495.5628122951111
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47338, 0.090766] fk: 7493.43123851
Parameter values: [0.47872591039106283, 2.5972493567684527e-05]
Function value: 7411.9869101109034
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.787259103910628e-01, 2.597249356768453e-05])
fk: 7412.0108251193305
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873, 2.5972e-05] fk: 7411.98711248
Parameter values: [0.47872744029684433, 3.7165095835744912e-09]
Function value: 7411.986977587253
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.787274402968443e-01, 3.716509583574491e-09])
fk: 7411.9869809996935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873, 3.7165e-09] fk: 7411.98697759
Parameter values: [0.47872744051578037, 2.6592451624821741e-13]
Function value: 7411.9869775872539
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.787274405157804e-01, 2.659245162482174e-13])
fk: 7411.9869775874977
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873, 2.6592e-13] fk: 7411.98697759
Parameter values: [0.47872744051579613, 9.4696806708463203e-18]
Function value: 7411.9869775872521
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.787274405157961e-01, 9.469680670846320e-18])
fk: 7411.9869775872521
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873, 9.4697e-18] fk: 7411.98697759
Parameter values: [0.47872744051579619, 7.4959870986913934e-20]
Function value: 7411.9869775872512
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.787274405157962e-01, 7.495987098691393e-20])
fk: 7411.9869775872512
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47873, 7.496e-20] fk: 7411.98697759
Parameter values: [0.47872744051579619, 4.7295358133202022e-20]
Function value: 7411.9869775872512
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47872744051579619, 4.7295358133202022e-20]
Function value: 7411.9869775872512
Iterations: 10
Function calls: 46
Gradient calls: 17
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7411.98697759 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 16299.201159094642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 16299.2011591
Parameter values: [0.37814077749415054, 0.083206740520119379]
Function value: 15731.38824222728
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.378140777494151, 0.083206740520119])
fk: 16217.287564029351
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37814, 0.083207] fk: 16210.2372249
Parameter values: [0.38363512950169537, 3.6549740537861913e-05]
Function value: 16077.860444104106
Iterations: 3
Function calls: 26
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 3.836351295016954e-01, 3.654974053786191e-05])
fk: 16077.92168944343
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38364, 3.655e-05] fk: 16077.8608449
Parameter values: [0.38363754350390983, 8.0292593640667368e-09]
Function value: 16077.860577751155
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.836375435039098e-01, 8.029259364066737e-09])
fk: 16077.860591176192
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38364, 8.0293e-09] fk: 16077.8605778
Parameter values: [0.38363754403427697, 8.8203205101691799e-13]
Function value: 16077.860577751168
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.836375440342770e-01, 8.820320510169180e-13])
fk: 16077.860577752643
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38364, 8.8203e-13] fk: 16077.8605778
Parameter values: [0.38363754403429701, 5.7885013441315136e-13]
Function value: 16077.860577751166
Iterations: 2
Function calls: 10
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 3.836375440342970e-01, 5.788501344131514e-13])
fk: 16077.860577752133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38364, 5.7885e-13] fk: 16077.8605778
Parameter values: [0.38363754403431133, 3.6178933712974442e-13]
Function value: 16077.860577751166
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38363754403431133, 3.6178933712974442e-13]
Function value: 16077.860577751771
Iterations: 9
Function calls: 50
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16077.8605778 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 42960.274055280024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 42960.2740553
Parameter values: [0.41528479302707633, 0.053835177295167153]
Function value: 42524.09290237246
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.415284793027076, 0.053835177295167])
fk: 42917.533359604022
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41528, 0.053835] fk: 42864.2535882
Parameter values: [0.41875467180313547, 6.6900495263585297e-05]
Function value: 42669.364378094935
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.187546718031355e-01, 6.690049526358530e-05])
fk: 42669.672775477578
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41875, 6.69e-05] fk: 42669.3657208
Parameter values: [0.41875898647148085, 4.1594169109253776e-08]
Function value: 42669.364826219091
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.187589864714809e-01, 4.159416910925378e-08])
fk: 42669.365017680953
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41876, 4.1594e-08] fk: 42669.3648262
Parameter values: [0.41875898915488174, 1.2934230494572839e-11]
Function value: 42669.36482621944
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.187589891548817e-01, 1.293423049457284e-11])
fk: 42669.364826278979
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41876, 1.2934e-11] fk: 42669.3648262
Parameter values: [0.4187589891557163, 2.0118851521885768e-15]
Function value: 42669.36482621944
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4187589891557163, 2.0118851521885768e-15]
Function value: 42669.364826219447
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42669.3648262 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 44008.879551231919
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 44008.8795512
Parameter values: [0.41932129650348693, 0.052418597534066441]
Function value: 43550.807193214918
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.419321296503487, 0.052418597534066])
fk: 43937.607700183667
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41932, 0.052419] fk: 43881.0079537
Parameter values: [0.42265144766127616, 6.7631245031455484e-05]
Function value: 43688.54717508825
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.226514476612762e-01, 6.763124503145548e-05])
fk: 43688.868516638635
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42265, 6.7631e-05] fk: 43688.5485473
Parameter values: [0.42265574704481323, 4.3657577040466847e-08]
Function value: 43688.547633077294
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.226557470448132e-01, 4.365757704046685e-08])
fk: 43688.547840215266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42266, 4.3658e-08] fk: 43688.5476331
Parameter values: [0.42265574982106358, 1.4095553062741281e-11]
Function value: 43688.547633077687
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.226557498210636e-01, 1.409555306274128e-11])
fk: 43688.547633144568
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42266, 1.4096e-11] fk: 43688.5476331
Parameter values: [0.42265574982196008, 2.2753737248615264e-15]
Function value: 43688.547633077687
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42265574982196008, 2.2753737248615264e-15]
Function value: 43688.547633077695
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (43688.5476331 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 2078.421494703497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 2078.4214947
Parameter values: [0.43190139950839523, 0.097870779870126628]
Function value: 1568.3457975485574
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.431901399508395, 0.097870779870127])
fk: 2068.1191186304845
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4319, 0.097871] fk: 2068.00577917
Parameter values: [0.43804060563511266, 5.4535444076363845e-06]
Function value: 2047.3336494323194
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.380406056351127e-01, 5.453544407636385e-06])
fk: 2047.3348076378577
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 5.4535e-06] fk: 2047.33365835
Parameter values: [0.43804094773278573, 1.5194512236754048e-10]
Function value: 2047.3336524065992
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.380409477327857e-01, 1.519451223675405e-10])
fk: 2047.333652438786
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 1.5195e-10] fk: 2047.33365241
Parameter values: [0.43804094773282298, 1.513515950019578e-10]
Function value: 2047.3336524065992
Iterations: 1
Function calls: 11
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43804094773282298, 1.513515950019578e-10]
Function value: 2047.3336524386602
Iterations: 7
Function calls: 56
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2047.33365244 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 7079.3195445170932
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 7079.31954452
Parameter values: [0.41956624106246349, 0.092120655683275418]
Function value: 6593.817256849874
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.419566241062463, 0.092120655683275])
fk: 7090.713053506799
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41957, 0.092121] fk: 7089.16095184
Parameter values: [0.42538661614224582, 2.0218987205742299e-05]
Function value: 7018.3142756615634
Iterations: 4
Function calls: 38
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.253866161422458e-01, 2.021898720574230e-05])
fk: 7018.3301660170118
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42539, 2.0219e-05] fk: 7018.3143983
Parameter values: [0.42538789376021835, 2.2191131224292302e-09]
Function value: 7018.3143165512838
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.253878937602183e-01, 2.219113122429230e-09])
fk: 7018.3143182908252
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42539, 2.2191e-09] fk: 7018.31431655
Parameter values: [0.42538789390044962, 1.2178491632756454e-13]
Function value: 7018.3143165512847
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.253878939004496e-01, 1.217849163275645e-13])
fk: 7018.3143165513802
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42539, 1.2178e-13] fk: 7018.31431655
Parameter values: [0.42538789390045151, 9.1339547819621234e-14]
Function value: 7018.3143165512847
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42538789390045151, 9.1339547819621234e-14]
Function value: 7018.3143165513566
Iterations: 8
Function calls: 52
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7018.31431655 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 8072.3118890496171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 8072.31188905
Parameter values: [0.4376539837972625, 0.091650725613865808]
Function value: 7503.4796380396847
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.437653983797263, 0.091650725613866])
fk: 7999.9941189009369
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43765, 0.091651] fk: 7998.25135933
Parameter values: [0.44337493827681695, 2.0029837106607957e-05]
Function value: 7923.6559882275687
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.433749382768170e-01, 2.002983710660796e-05])
fk: 7923.6726715687228
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44337, 2.003e-05] fk: 7923.65610859
Parameter values: [0.44337618870127848, 2.1889527673706684e-09]
Function value: 7923.6560283557747
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.433761887012785e-01, 2.188952767370668e-09])
fk: 7923.6560301746213
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338, 2.189e-09] fk: 7923.65602836
Parameter values: [0.44337618883793806, 1.1961600543207566e-13]
Function value: 7923.6560283557756
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.433761888379381e-01, 1.196160054320757e-13])
fk: 7923.6560283558747
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338, 1.1962e-13] fk: 7923.65602836
Parameter values: [0.44337618883794544, 3.2423278489356653e-18]
Function value: 7923.6560283557747
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.433761888379454e-01, 3.242327848935665e-18])
fk: 7923.6560283557747
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338, 3.2423e-18] fk: 7923.65602836
Parameter values: [0.4433761888379455, 2.9065078714327396e-20]
Function value: 7923.6560283557719
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ 4.433761888379455e-01, 2.906507871432740e-20])
fk: 7923.6560283557719
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44338, 2.9065e-20] fk: 7923.65602836
Parameter values: [0.4433761888379455, 1.127388341226148e-20]
Function value: 7923.6560283557719
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4433761888379455, 1.127388341226148e-20]
Function value: 7923.6560283557719
Iterations: 11
Function calls: 50
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (7923.65602836 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7, 0. ])
fk: 15467.960998330909
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0] fk: 15467.9609983
Parameter values: [0.6980556714091708, 0.083402083628643778]
Function value: 15119.614931679518
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.698055671409171, 0.083402083628644])
fk: 15605.840390285992
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.69806, 0.083402] fk: 15598.9531196
Parameter values: [0.70216931152283468, 3.6998805246766728e-05]
Function value: 15467.718887104418
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 7.021693115228347e-01, 3.699880524676673e-05])
fk: 15467.780160520791
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.70217, 3.6999e-05] fk: 15467.7192978
Parameter values: [0.70217113681939436, 8.2085197135781086e-09]
Function value: 15467.71902405631
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.021711368193944e-01, 8.208519713578109e-09])
fk: 15467.719037619989
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.70217, 8.2085e-09] fk: 15467.7190241
Parameter values: [0.70217113722439783, 9.1066874321283432e-13]
Function value: 15467.719024056325
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 7.021711372243978e-01, 9.106687432128343e-13])
fk: 15467.719024057829
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.70217, 9.1067e-13] fk: 15467.7190241
Parameter values: [0.70217113722444269, 5.014270575421647e-17]
Function value: 15467.719024056323
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 7.021711372244427e-01, 5.014270575421647e-17])
fk: 15467.719024056323
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.70217, 5.0143e-17] fk: 15467.7190241
Parameter values: [0.70217113722444269, 2.515472804510596e-17]
Function value: 15467.719024056323
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.70217113722444269, 2.515472804510596e-17]
Function value: 15467.719024056323
Iterations: 8
Function calls: 41
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (15467.7190241 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 1940.1941336102423
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 1940.19413361
Parameter values: [0.53748935239763052, 0.097925118344867307]
Function value: 1442.0753830270141
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.537489352397631, 0.097925118344867])
fk: 1941.860126332874
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53749, 0.097925] fk: 1941.75249799
Parameter values: [0.54304059759091805, 5.66979309585703e-06]
Function value: 1921.5973446858179
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.430405975909181e-01, 5.669793095857030e-06])
fk: 1921.5985178861308
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54304, 5.6698e-06] fk: 1921.59735433
Parameter values: [0.54304091901328044, 1.6414319853823951e-10]
Function value: 1921.5973479006593
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.430409190132804e-01, 1.641431985382395e-10])
fk: 1921.5973479345309
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54304, 1.6414e-10] fk: 1921.5973479
Parameter values: [0.54304091902258589, 2.3760665931332054e-15]
Function value: 1921.5973479006591
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.430409190225859e-01, 2.376066593133205e-15])
fk: 1921.5973479006595
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54304, 2.3761e-15] fk: 1921.5973479
Parameter values: [0.54304091902258589, 1.7820579548744532e-15]
Function value: 1921.5973479006591
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54304091902258589, 1.7820579548744532e-15]
Function value: 1921.5973479006595
Iterations: 7
Function calls: 38
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1921.5973479 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 5970.1619642240858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 5970.16196422
Parameter values: [0.42393815702150239, 0.093625079800979324]
Function value: 5453.8966761088386
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.423938157021502, 0.093625079800979])
fk: 5951.864695731645
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42394, 0.093625] fk: 5950.84870554
Parameter values: [0.42989761373171287, 1.6616055153715475e-05]
Function value: 5892.3350224448022
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.298976137317129e-01, 1.661605515371548e-05])
fk: 5892.3455874380361
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4299, 1.6616e-05] fk: 5892.33510527
Parameter values: [0.42989867147659672, 1.4745930850992405e-09]
Function value: 5892.3350500590295
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.298986714765967e-01, 1.474593085099241e-09])
fk: 5892.3350509941702
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4299, 1.4746e-09] fk: 5892.33505006
Parameter values: [0.42989867157047051, 6.5434419611011796e-14]
Function value: 5892.3350500590295
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42989867157047051, 6.5434419611011796e-14]
Function value: 5892.3350500590714
Iterations: 6
Function calls: 33
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5892.33505006 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 3290.9784875968999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 3290.9784876
Parameter values: [0.47263706117523946, 0.096637560831398975]
Function value: 2811.3041435526015
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.472637061175239, 0.096637560831399])
fk: 3310.7388436944743
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47264, 0.096638] fk: 3310.45619377
Parameter values: [0.47856230822863099, 9.0434389344046934e-06]
Function value: 3278.3324453127329
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.785623082286310e-01, 9.043438934404693e-06])
fk: 3278.3354779356832
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47856, 9.0434e-06] fk: 3278.33246985
Parameter values: [0.47856286274508192, 4.2316679970540139e-10]
Function value: 3278.332453491877
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.785628627450819e-01, 4.231667997054014e-10])
fk: 3278.3324536333989
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47856, 4.2317e-10] fk: 3278.33245349
Parameter values: [0.47856286277102994, 9.9007897729225235e-15]
Function value: 3278.332453491877
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47856286277102994, 9.9007897729225235e-15]
Function value: 3278.3324534918802
Iterations: 6
Function calls: 33
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3278.33245349 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 7571.6909488564197
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 7571.69094886
Parameter values: [0.5456265570430997, 0.092671087819814923]
Function value: 7065.2448126421668
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.5456265570431 , 0.092671087819815])
fk: 7562.5591649549242
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54563, 0.092671] fk: 7561.21634111
Parameter values: [0.55071131302490972, 1.9285353335623742e-05]
Function value: 7494.820057994817
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.507113130249097e-01, 1.928535333562374e-05])
fk: 7494.8341548684275
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55071, 1.9285e-05] fk: 7494.82016957
Parameter values: [0.55071237130017814, 2.0069018601404488e-09]
Function value: 7494.8200951950457
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.507123713001781e-01, 2.006901860140449e-09])
fk: 7494.8200966581444
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55071, 2.0069e-09] fk: 7494.8200952
Parameter values: [0.55071237141031171, 1.0442789209535078e-13]
Function value: 7494.8200951950439
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.507123714103117e-01, 1.044278920953508e-13])
fk: 7494.8200951951203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55071, 1.0443e-13] fk: 7494.8200952
Parameter values: [0.55071237141031737, 2.7506593043952479e-18]
Function value: 7494.8200951950439
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.55071237141031737, 2.7506593043952479e-18]
Function value: 7494.8200951950439
Iterations: 7
Function calls: 36
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (7494.8200952 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 12331.48888232685
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 12331.4888823
Parameter values: [0.48581748269432351, 0.086825637682481124]
Function value: 11947.342124389443
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.485817482694324, 0.086825637682481])
fk: 12438.66393326578
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48582, 0.086826] fk: 12434.3248377
Parameter values: [0.49102956832836353, 3.067535016474613e-05]
Function value: 12324.543033021833
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.910295683283635e-01, 3.067535016474613e-05])
fk: 12324.58335174185
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49103, 3.0675e-05] fk: 12324.5433153
Parameter values: [0.49103141007469897, 5.419731919337038e-09]
Function value: 12324.543127152796
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.910314100746990e-01, 5.419731919337038e-09])
fk: 12324.543134259691
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49103, 5.4197e-09] fk: 12324.5431272
Parameter values: [0.49103141040012804, 4.7882238523826398e-13]
Function value: 12324.543127152803
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.910314104001280e-01, 4.788223852382640e-13])
fk: 12324.543127153431
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49103, 4.7882e-13] fk: 12324.5431272
Parameter values: [0.4910314104001568, 2.1164686904787168e-17]
Function value: 12324.543127152796
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.910314104001568e-01, 2.116468690478717e-17])
fk: 12324.543127152796
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49103, 2.1165e-17] fk: 12324.5431272
Parameter values: [0.4910314104001568, 1.984324472781478e-17]
Function value: 12324.543127152796
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4910314104001568, 1.984324472781478e-17]
Function value: 12324.543127152796
Iterations: 8
Function calls: 44
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12324.5431272 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 12954.017663935163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 12954.0176639
Parameter values: [0.56284095460695605, 0.085310219345066343]
Function value: 12522.793502377064
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.562840954606956, 0.085310219345066])
fk: 13012.004019592561
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56284, 0.08531] fk: 13006.6092782
Parameter values: [0.56751936845988038, 3.5682579204465465e-05]
Function value: 12886.9895874781
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.675193684598804e-01, 3.568257920446546e-05])
fk: 12887.041877079626
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56752, 3.5683e-05] fk: 12886.9899695
Parameter values: [0.56752132570244596, 7.4640107805383493e-09]
Function value: 12886.989714856014
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.675213257024460e-01, 7.464010780538349e-09])
fk: 12886.989725767204
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56752, 7.464e-09] fk: 12886.9897149
Parameter values: [0.56752132611190076, 7.8073539308381439e-13]
Function value: 12886.98971485603
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.675213261119008e-01, 7.807353930838144e-13])
fk: 12886.989714857171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56752, 7.8074e-13] fk: 12886.9897149
Parameter values: [0.56752132611194361, 4.0667733892981573e-17]
Function value: 12886.989714856029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.675213261119436e-01, 4.066773389298157e-17])
fk: 12886.989714856029
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56752, 4.0668e-17] fk: 12886.9897149
Parameter values: [0.56752132611194361, 1.9447517752987252e-20]
Function value: 12886.989714856029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56752132611194361, 1.9447517752987252e-20]
Function value: 12886.989714856029
Iterations: 8
Function calls: 40
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12886.9897149 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 7816.8703095363035
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 7816.87030954
Parameter values: [0.5915948373360157, 0.090553425425031975]
Function value: 7406.1397955594448
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.591594837336016, 0.090553425425032])
fk: 7901.6779069994227
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59159, 0.090553] fk: 7899.44696272
Parameter values: [0.59633557272270754, 2.5695268001008596e-05]
Function value: 7816.3686178232538
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.963355727227075e-01, 2.569526800100860e-05])
fk: 7816.3928250251138
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59634, 2.5695e-05] fk: 7816.3688159
Parameter values: [0.59633691813566214, 3.6461375328280068e-09]
Function value: 7816.3686838666708
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.963369181356621e-01, 3.646137532828007e-09])
fk: 7816.3686872922817
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59634, 3.6461e-09] fk: 7816.36868387
Parameter values: [0.59633691832658875, 2.5871030959219599e-13]
Function value: 7816.3686838666772
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.963369183265887e-01, 2.587103095921960e-13])
fk: 7816.36868386692
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59634, 2.5871e-13] fk: 7816.36868387
Parameter values: [0.59633691832660229, 9.0422868949285271e-18]
Function value: 7816.3686838666745
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.963369183266023e-01, 9.042286894928527e-18])
fk: 7816.3686838666745
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59634, 9.0423e-18] fk: 7816.36868387
Parameter values: [0.59633691832660218, 3.8260972407149101e-20]
Function value: 7816.3686838666745
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59633691832660218, 3.8260972407149101e-20]
Function value: 7816.3686838666745
Iterations: 8
Function calls: 39
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.36868387 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 9714.3118966004258
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 9714.3118966
Parameter values: [0.46927687566978593, 0.089110051976737756]
Function value: 9259.2573895418809
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.469276875669786, 0.089110051976738])
fk: 9753.3278411444135
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46928, 0.08911] fk: 9750.36306695
Parameter values: [0.47474609748691632, 2.7116183572158765e-05]
Function value: 9656.5290901594781
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.747460974869163e-01, 2.711618357215877e-05])
fk: 9656.5585460137063
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47475, 2.7116e-05] fk: 9656.52931075
Parameter values: [0.47474776202405261, 4.1263543571753514e-09]
Function value: 9656.5291637105984
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.747477620240526e-01, 4.126354357175351e-09])
fk: 9656.5291681817944
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47475, 4.1264e-09] fk: 9656.52916371
Parameter values: [0.4747477622773697, 3.1398453155628728e-13]
Function value: 9656.5291637105984
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4747477622773697, 3.1398453155628728e-13]
Function value: 9656.5291637109385
Iterations: 6
Function calls: 34
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9656.52916371 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 10531.244816919614
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 10531.2448169
Parameter values: [0.58321948564837633, 0.088600184458278275]
Function value: 10131.34534955225
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.583219485648376, 0.088600184458278])
fk: 10624.847559832986
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58322, 0.0886] fk: 10621.598665
Parameter values: [0.58820165068872732, 2.7209484166966762e-05]
Function value: 10524.086060385918
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.882016506887273e-01, 2.720948416696676e-05])
fk: 10524.117004660364
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5882, 2.7209e-05] fk: 10524.0862825
Parameter values: [0.5882031809672551, 4.1787143771782346e-09]
Function value: 10524.086134444262
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.882031809672551e-01, 4.178714377178235e-09])
fk: 10524.086139185176
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5882, 4.1787e-09] fk: 10524.0861344
Parameter values: [0.58820318120228654, 3.2089894984099611e-13]
Function value: 10524.086134444264
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.882031812022865e-01, 3.208989498409961e-13])
fk: 10524.086134444628
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5882, 3.209e-13] fk: 10524.0861344
Parameter values: [0.58820318120229564, 1.6045570773741811e-13]
Function value: 10524.086134444264
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58820318120229564, 1.6045570773741811e-13]
Function value: 10524.086134444446
Iterations: 7
Function calls: 38
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10524.0861344 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 19949.210139845221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 19949.2101398
Parameter values: [0.44761030694800219, 0.080108891158752069]
Function value: 19075.647139826116
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.447610306948002, 0.080108891158752])
fk: 19555.8643292794
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44761, 0.080109] fk: 19545.972924
Parameter values: [0.45270553025732446, 4.0648504295066543e-05]
Function value: 19396.844492620981
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.527055302573245e-01, 4.064850429506654e-05])
fk: 19396.925181773207
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45271, 4.0649e-05] fk: 19396.8449883
Parameter values: [0.45270811630942381, 1.0315460529207866e-08]
Function value: 19396.844657934933
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.527081163094238e-01, 1.031546052920787e-08])
fk: 19396.844678369645
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45271, 1.0315e-08] fk: 19396.8446579
Parameter values: [0.45270811696577529, 1.309053731197892e-12]
Function value: 19396.844657934958
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.527081169657753e-01, 1.309053731197892e-12])
fk: 19396.844657937552
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45271, 1.3091e-12] fk: 19396.8446579
Parameter values: [0.4527081169658585, 8.3334063615110281e-17]
Function value: 19396.844657934958
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4527081169658585, 8.3334063615110281e-17]
Function value: 19396.844657934958
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19396.8446579 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 23392.735908891522
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 23392.7359089
Parameter values: [0.54451217224156467, 0.0757561247691238]
Function value: 22827.858053211392
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.544512172241565, 0.075756124769124])
fk: 23298.469778900879
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54451, 0.075756] fk: 23283.7756417
Parameter values: [0.54885627358396971, 4.791692688164127e-05]
Function value: 23115.170575282282
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 5.488562735839697e-01, 4.791692688164127e-05])
fk: 23115.286514878768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54886, 4.7917e-05] fk: 23115.1712641
Parameter values: [0.54885902216487714, 1.515889478461048e-08]
Function value: 23115.170805030742
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.488590221648771e-01, 1.515889478461048e-08])
fk: 23115.170841636456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54886, 1.5159e-08] fk: 23115.170805
Parameter values: [0.5488590230345497, 2.3981961437205426e-12]
Function value: 23115.170805030786
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.488590230345497e-01, 2.398196143720543e-12])
fk: 23115.170805036578
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54886, 2.3982e-12] fk: 23115.170805
Parameter values: [0.54885902303461853, 1.1991930196464808e-12]
Function value: 23115.170805030786
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54885902303461853, 1.1991930196464808e-12]
Function value: 23115.170805033682
Iterations: 6
Function calls: 26
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23115.170805 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1., 0.])
fk: 11364.039435651424
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0] fk: 11364.0394357
Parameter values: [0.96225698476966792, 0.090882904997177508]
Function value: 10849.353029847833
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.962256984769668, 0.090882904997178])
fk: 11651.400351152775
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.96226, 0.090883] fk: 11552.4240118
Parameter values: [0.9930670498217834, -0.00018630328801799885]
Function value: 11358.038776832183
Iterations: 4
Function calls: 29
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 9.930670498217834e-01, -1.863032880179988e-04])
fk: 11396.221329011099
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.99307, -0.0001863] fk: 11372.468929
Parameter values: [0.99923653394089162, -2.3288781195099275e-05]
Function value: 11363.908309726468
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.992365339408916e-01, -2.328878119509927e-05])
fk: 11367.464019861247
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.99924, -2.3289e-05] fk: 11364.2583634
Parameter values: [0.99995550837176606, -1.357374375205025e-06]
Function value: 11364.038594068485
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 9.999555083717661e-01, -1.357374375205025e-06])
fk: 11364.238213451619
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.99996, -1.3574e-06] fk: 11364.0409717
Parameter values: [0.9999986646983291, -4.0738104195757398e-08]
Function value: 11364.039434179498
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 9.999986646983291e-01, -4.073810419575740e-08])
fk: 11364.045400027557
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, -4.0738e-08] fk: 11364.0394385
Parameter values: [0.99999997965690635, -6.2063808267568471e-10]
Function value: 11364.039435650748
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 9.999999796569063e-01, -6.206380826756847e-10])
fk: 11364.039526517014
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, -6.2064e-10] fk: 11364.0394357
Parameter values: [0.99999999984384869, -4.7639467273795105e-12]
Function value: 11364.039435651424
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 9.999999998438487e-01, -4.763946727379510e-12])
fk: 11364.039436348898
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, -4.7639e-12] fk: 11364.0394357
Parameter values: [0.99999999988273613, -3.5775485942160093e-12]
Function value: 11364.039435651424
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.99999999988273613, -3.5775485942160093e-12]
Function value: 11364.039436175202
Iterations: 13
Function calls: 56
Gradient calls: 21
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394362 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 18717.799326536191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 18717.7993265
Parameter values: [0.47273032061847975, 0.079861622472369914]
Function value: 18325.778176566047
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.47273032061848, 0.07986162247237])
fk: 18805.50046409378
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47273, 0.079862] fk: 18795.3616079
Parameter values: [0.4775711822611724, 4.3554735684234354e-05]
Function value: 18645.019948947825
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.775711822611724e-01, 4.355473568423435e-05])
fk: 18645.107471417359
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47757, 4.3555e-05] fk: 18645.0205181
Parameter values: [0.47757382307853685, 1.1880127009708118e-08]
Function value: 18645.020138752814
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.775738230785369e-01, 1.188012700970812e-08])
fk: 18645.020162573946
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47757, 1.188e-08] fk: 18645.0201388
Parameter values: [0.47757382379895269, 1.6204514926569065e-12]
Function value: 18645.02013875284
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.775738237989527e-01, 1.620451492656907e-12])
fk: 18645.020138756088
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47757, 1.6205e-12] fk: 18645.0201388
Parameter values: [0.4775738237989775, 1.21180818420826e-12]
Function value: 18645.020138752832
Iterations: 3
Function calls: 28
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 5 xk: array([ 4.775738237989775e-01, 1.211808184208260e-12])
fk: 18645.020138755262
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47757, 1.2118e-12] fk: 18645.0201388
Parameter values: [0.4775738237989775, 1.2113644253229503e-12]
Function value: 18645.020138752832
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4775738237989775, 1.2113644253229503e-12]
Function value: 18645.020138755262
Iterations: 9
Function calls: 65
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18645.0201388 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 30920.456720713282
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 30920.4567207
Parameter values: [0.44421231568478403, 0.067968398160427171]
Function value: 29879.710438358776
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.444212315684784, 0.067968398160427])
fk: 30328.409262538327
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44421, 0.067968] fk: 30302.7586746
Parameter values: [0.44848764295906701, 5.75570451322319e-05]
Function value: 30111.086801799542
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.484876429590670e-01, 5.755704513223190e-05])
fk: 30111.27083495347
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849, 5.7557e-05] fk: 30111.0877956
Parameter values: [0.44849126492819463, 2.4380571028533222e-08]
Function value: 30111.087133361536
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.484912649281946e-01, 2.438057102853322e-08])
fk: 30111.087211175636
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849, 2.4381e-08] fk: 30111.0871334
Parameter values: [0.44849126646274845, 5.164773321567698e-12]
Function value: 30111.087133361656
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.484912664627485e-01, 5.164773321567698e-12])
fk: 30111.08713337814
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849, 5.1648e-12] fk: 30111.0871334
Parameter values: [0.44849126646307352, 5.4730003797769672e-16]
Function value: 30111.087133361652
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.484912664630735e-01, 5.473000379776967e-16])
fk: 30111.087133361652
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849, 5.473e-16] fk: 30111.0871334
Parameter values: [0.44849126646307358, -1.1378844563627063e-19]
Function value: 30111.087133361649
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.484912664630736e-01, -1.137884456362706e-19])
fk: 30111.087133361649
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44849, -1.1379e-19] fk: 30111.0871334
Parameter values: [0.44849126646307358, -9.7059879633740215e-20]
Function value: 30111.087133361649
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44849126646307358, -9.7059879633740215e-20]
Function value: 30111.087133361649
Iterations: 9
Function calls: 37
Gradient calls: 16
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30111.0871334 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 11700.145573857024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 11700.1455739
Parameter values: [0.46265458330175724, 0.088335377247912239]
Function value: 11214.259106654947
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.462654583301757, 0.088335377247912])
fk: 11707.455935457521
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46265, 0.088335] fk: 11704.0543499
Parameter values: [0.46810693993320729, 2.6234944960863878e-05]
Function value: 11604.647797707514
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.681069399332073e-01, 2.623494496086388e-05])
fk: 11604.67833095387
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46811, 2.6235e-05] fk: 11604.6480042
Parameter values: [0.46810855948275809, 3.8963696064221601e-09]
Function value: 11604.647866555197
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.681085594827581e-01, 3.896369606422160e-09])
fk: 11604.647871079716
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46811, 3.8964e-09] fk: 11604.6478666
Parameter values: [0.46810855972330861, 2.8936282741939616e-13]
Function value: 11604.647866555199
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.681085597233086e-01, 2.893628274193962e-13])
fk: 11604.647866555535
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46811, 2.8936e-13] fk: 11604.6478666
Parameter values: [0.46810855972332638, 1.0730023925759269e-17]
Function value: 11604.647866555199
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46810855972332638, 1.0730023925759269e-17]
Function value: 11604.647866555199
Iterations: 7
Function calls: 37
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11604.6478666 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 14239.465416915664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 14239.4654169
Parameter values: [0.59114660983447953, 0.084109405188268802]
Function value: 13884.170128655493
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.59114660983448 , 0.084109405188269])
fk: 14371.544578481962
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59115, 0.084109] fk: 14365.2318034
Parameter values: [0.59533194217745367, 4.0538871603877299e-05]
Function value: 14238.230700749475
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.953319421774537e-01, 4.053887160387730e-05])
fk: 14238.29495508774
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533, 4.0539e-05] fk: 14238.2311938
Parameter values: [0.59533395990125315, 9.7717742974099873e-09]
Function value: 14238.230865168709
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.953339599012532e-01, 9.771774297409987e-09])
fk: 14238.230880617393
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533, 9.7718e-09] fk: 14238.2308652
Parameter values: [0.59533396038767816, 1.1778702673865604e-12]
Function value: 14238.230865168729
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.953339603876782e-01, 1.177870267386560e-12])
fk: 14238.230865170592
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533, 1.1779e-12] fk: 14238.2308652
Parameter values: [0.59533396038773678, 7.0986057043585113e-17]
Function value: 14238.230865168725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.953339603877368e-01, 7.098605704358511e-17])
fk: 14238.230865168725
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59533, 7.0986e-17] fk: 14238.2308652
Parameter values: [0.59533396038773678, 9.3682219230643257e-20]
Function value: 14238.230865168725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59533396038773678, 9.3682219230643257e-20]
Function value: 14238.230865168725
Iterations: 8
Function calls: 39
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (14238.2308652 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 20313.628539618145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 20313.6285396
Parameter values: [0.4759559062688733, 0.076818297864331433]
Function value: 19949.496501916281
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.475955906268873, 0.076818297864331])
fk: 20422.626936220939
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47596, 0.076818] fk: 20409.1921534
Parameter values: [0.48063625334120441, 5.0591739995456408e-05]
Function value: 20244.937683390192
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.806362533412044e-01, 5.059173999545641e-05])
fk: 20245.054707702486
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 5.0592e-05] fk: 20244.9384512
Parameter values: [0.48063933678495596, 1.6665087243431626e-08]
Function value: 20244.937939511226
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.806393367849560e-01, 1.666508724343163e-08])
fk: 20244.937977975056
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 1.6665e-08] fk: 20244.9379395
Parameter values: [0.48063933780082008, 2.7452194290282653e-12]
Function value: 20244.937939511277
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.806393378008201e-01, 2.745219429028265e-12])
fk: 20244.937939517615
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 2.7452e-12] fk: 20244.9379395
Parameter values: [0.48063933780090379, 1.3727229634235505e-12]
Function value: 20244.937939511277
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48063933780090379, 1.3727229634235505e-12]
Function value: 20244.937939514446
Iterations: 6
Function calls: 26
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20244.9379395 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 35236.677125904709
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 35236.6771259
Parameter values: [0.5409094883151192, 0.063587176541036766]
Function value: 34663.325550501017
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.540909488315119, 0.063587176541037])
fk: 35097.030864888337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54091, 0.063587] fk: 35063.8835221
Parameter values: [0.54460199445436952, 6.015330859737017e-05]
Function value: 34865.874499429396
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 5.446019944543695e-01, 6.015330859737017e-05])
fk: 34866.093172767985
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5446, 6.0153e-05] fk: 34865.875585
Parameter values: [0.54460548920887664, 2.8465903427979812e-08]
Function value: 34865.87486161392
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.446054892088766e-01, 2.846590342797981e-08])
fk: 34865.874964923685
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54461, 2.8466e-08] fk: 34865.8748616
Parameter values: [0.54460549086306465, 6.7369477133114942e-12]
Function value: 34865.874861614087
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.446054908630646e-01, 6.736947713311494e-12])
fk: 34865.874861638535
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54461, 6.7369e-12] fk: 34865.8748616
Parameter values: [0.54460549086345622, 7.9696527137810596e-16]
Function value: 34865.874861614073
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.446054908634562e-01, 7.969652713781060e-16])
fk: 34865.874861614073
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54461, 7.9697e-16] fk: 34865.8748616
Parameter values: [0.54460549086345622, 3.9867231399786257e-16]
Function value: 34865.874861614073
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54460549086345622, 3.9867231399786257e-16]
Function value: 34865.874861614073
Iterations: 8
Function calls: 32
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (34865.8748616 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 20677.429697391144
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 20677.4296974
Parameter values: [0.64460529316758408, 0.077289800953480259]
Function value: 20192.573798374575
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.644605293167584, 0.07728980095348 ])
fk: 20666.786141337947
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64461, 0.07729] fk: 20653.8923128
Parameter values: [0.64856131079273727, 4.8771627139938475e-05]
Function value: 20491.636419881386
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.485613107927373e-01, 4.877162713993848e-05])
fk: 20491.746943350245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64856, 4.8772e-05] fk: 20491.6371335
Parameter values: [0.64856380791795465, 1.5392861148437584e-08]
Function value: 20491.636657898693
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.485638079179546e-01, 1.539286114843758e-08])
fk: 20491.636692705993
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64856, 1.5393e-08] fk: 20491.6366579
Parameter values: [0.64856380870619923, 2.4294614648698988e-12]
Function value: 20491.636657898747
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.485638087061992e-01, 2.429461464869899e-12])
fk: 20491.636657904241
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64856, 2.4295e-12] fk: 20491.6366579
Parameter values: [0.64856380870632346, 1.9147987454128658e-16]
Function value: 20491.636657898747
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.64856380870632346, 1.9147987454128658e-16]
Function value: 20491.636657898747
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20491.6366579 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 9093.2839991858255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 9093.28399919
Parameter values: [0.46019263208032424, 0.090089832328357697]
Function value: 8593.8641774270745
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.460192632080324, 0.090089832328358])
fk: 9088.9536062630723
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46019, 0.09009] fk: 9086.49832068
Parameter values: [0.46570388279100444, 2.4831112748911668e-05]
Function value: 8999.896774953062
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.657038827910044e-01, 2.483111274891167e-05])
fk: 8999.921321343727
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4657, 2.4831e-05] fk: 8999.89695993
Parameter values: [0.46570540204513816, 3.4225235497204723e-09]
Function value: 8999.8968366284771
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.657054020451382e-01, 3.422523549720472e-09])
fk: 8999.8968400032572
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46571, 3.4225e-09] fk: 8999.89683663
Parameter values: [0.46570540225455437, 2.3588257135735778e-13]
Function value: 8999.8968366284789
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.657054022545544e-01, 2.358825713573578e-13])
fk: 8999.8968366287118
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46571, 2.3588e-13] fk: 8999.89683663
Parameter values: [0.46570540225456891, 8.1453269663777991e-18]
Function value: 8999.8968366284789
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46570540225456891, 8.1453269663777991e-18]
Function value: 8999.8968366284789
Iterations: 7
Function calls: 37
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (8999.89683663 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 3900.8876953943559
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 3900.88769539
Parameter values: [0.43600233004305711, 0.095964137066564537]
Function value: 3354.7325684785496
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.436002330043057, 0.095964137066565])
fk: 3853.9181589976756
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.436, 0.095964] fk: 3853.51095426
Parameter values: [0.44208056921015243, 1.0344420768104774e-05]
Function value: 3815.2876179663158
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.420805692101524e-01, 1.034442076810477e-05])
fk: 3815.2917821320461
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208, 1.0344e-05] fk: 3815.28765007
Parameter values: [0.44208122444714432, 5.5756667023775365e-10]
Function value: 3815.2876286681721
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.420812244471443e-01, 5.575666702377537e-10])
fk: 3815.2876288920447
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208, 5.5757e-10] fk: 3815.28762867
Parameter values: [0.44208122444723053, 5.5620599189379631e-10]
Function value: 3815.2876286681712
Iterations: 2
Function calls: 25
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 4.420812244472305e-01, 5.562059918937963e-10])
fk: 3815.2876288914977
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208, 5.5621e-10] fk: 3815.28762867
Parameter values: [0.44208122450007958, -2.7809173479229246e-10]
Function value: 3815.2876286681721
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.420812245000796e-01, -2.780917347922925e-10])
fk: 3815.2876285565135
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44208, -2.7809e-10] fk: 3815.28762867
Parameter values: [0.44208122449127168, -1.3904680427107393e-10]
Function value: 3815.2876286681721
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44208122449127168, -1.3904680427107393e-10]
Function value: 3815.2876286123424
Iterations: 10
Function calls: 77
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3815.28762861 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. ])
fk: 46578.985307922849
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0] fk: 46578.9853079
Parameter values: [0.52683727810350456, 0.050056580581997023]
Function value: 46222.979494715335
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.526837278103505, 0.050056580581997])
fk: 46598.26223755721
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52684, 0.050057] fk: 46535.903609
Parameter values: [0.52973598829457869, 6.7048590534333347e-05]
Function value: 46348.598180010958
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 5.297359882945787e-01, 6.704859053433335e-05])
fk: 46348.932594047452
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52974, 6.7049e-05] fk: 46348.5995287
Parameter values: [0.52973987359162167, 4.4934414507075311e-08]
Function value: 46348.598630164845
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.297398735916217e-01, 4.493441450707531e-08])
fk: 46348.598853979711
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52974, 4.4934e-08] fk: 46348.5986302
Parameter values: [0.52973987619633067, 1.5062049874719753e-11]
Function value: 46348.598630165245
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.297398761963307e-01, 1.506204987471975e-11])
fk: 46348.598630240267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52974, 1.5062e-11] fk: 46348.5986302
Parameter values: [0.52973987619687646, 5.6498470640091746e-12]
Function value: 46348.598630165237
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.297398761968765e-01, 5.649847064009175e-12])
fk: 46348.598630193381
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52974, 5.6498e-12] fk: 46348.5986302
Parameter values: [0.52973987619736773, -2.823423922084364e-12]
Function value: 46348.598630165237
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52973987619736773, -2.823423922084364e-12]
Function value: 46348.598630151173
Iterations: 8
Function calls: 33
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (46348.5986302 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8, 0. ])
fk: 10582.654633330541
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0] fk: 10582.6546333
Parameter values: [0.79022753505471799, 0.088895357203283204]
Function value: 10186.291356265638
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.790227535054718, 0.088895357203283])
fk: 10680.125701683502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79023, 0.088895] fk: 10677.0428744
Parameter values: [0.79408071612518083, 2.6158418306340605e-05]
Function value: 10581.643119074522
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 7.940807161251808e-01, 2.615841830634060e-05])
fk: 10581.67209863738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408, 2.6158e-05] fk: 10581.6433244
Parameter values: [0.79408185013214527, 3.849264801010949e-09]
Function value: 10581.643187520949
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.940818501321453e-01, 3.849264801010949e-09])
fk: 10581.643191775278
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408, 3.8493e-09] fk: 10581.6431875
Parameter values: [0.79408185029902889, 2.832345723719842e-13]
Function value: 10581.643187520953
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 7.940818502990289e-01, 2.832345723719842e-13])
fk: 10581.643187521266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408, 2.8323e-13] fk: 10581.6431875
Parameter values: [0.79408185029904121, 1.0440283976686652e-17]
Function value: 10581.643187520949
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 7.940818502990412e-01, 1.044028397668665e-17])
fk: 10581.643187520949
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79408, 1.044e-17] fk: 10581.6431875
Parameter values: [0.79408185029904121, 5.278063081356591e-18]
Function value: 10581.643187520949
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79408185029904121, 5.278063081356591e-18]
Function value: 10581.643187520949
Iterations: 8
Function calls: 41
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (10581.6431875 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. ])
fk: 17740.124049677364
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0] fk: 17740.1240497
Parameter values: [0.61696855574496301, 0.08119264947769482]
Function value: 17374.800844031666
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.616968555744963, 0.081192649477695])
fk: 17857.115022348222
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61697, 0.081193] fk: 17848.2721115
Parameter values: [0.62144031958458046, 4.0477941036658888e-05]
Function value: 17704.741811619871
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.214403195845805e-01, 4.047794103665889e-05])
fk: 17704.81777605605
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.62144, 4.0478e-05] fk: 17704.7423032
Parameter values: [0.62144254950225697, 1.0092491404951301e-08]
Function value: 17704.741975547953
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.214425495022570e-01, 1.009249140495130e-08])
fk: 17704.74199444753
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.62144, 1.0092e-08] fk: 17704.7419755
Parameter values: [0.62144255005831839, 1.2583526361070958e-12]
Function value: 17704.741975547968
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.214425500583184e-01, 1.258352636107096e-12])
fk: 17704.741975550325
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.62144, 1.2584e-12] fk: 17704.7419755
Parameter values: [0.62144255005835314, 6.2921563651714043e-13]
Function value: 17704.741975547968
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.62144255005835314, 6.2921563651714043e-13]
Function value: 17704.741975549146
Iterations: 6
Function calls: 26
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (17704.7419755 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9, 0. ])
fk: 6893.4645091828224
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0] fk: 6893.46450918
Parameter values: [0.89628179823664667, 0.092490187752452019]
Function value: 6465.5626664285173
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.896281798236647, 0.092490187752452])
fk: 6962.7428024288465
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89628, 0.09249] fk: 6961.33287043
Parameter values: [0.89966109950380924, 1.9236308001663728e-05]
Function value: 6893.4623249265815
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 8.996610995038092e-01, 1.923630800166373e-05])
fk: 6893.4767340291692
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89966, 1.9236e-05] fk: 6893.46243594
Parameter values: [0.8996618024112446, 2.0006123835714996e-09]
Function value: 6893.462361937839
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.996618024112446e-01, 2.000612383571500e-09])
fk: 6893.4623634325635
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89966, 2.0006e-09] fk: 6893.46236194
Parameter values: [0.89966180248435201, 1.0403872348188699e-13]
Function value: 6893.4623619378353
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.996618024843520e-01, 1.040387234818870e-13])
fk: 6893.4623619379126
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89966, 1.0404e-13] fk: 6893.46236194
Parameter values: [0.89966180248435601, 2.8880331832863613e-18]
Function value: 6893.4623619378326
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.996618024843560e-01, 2.888033183286361e-18])
fk: 6893.4623619378326
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.89966, 2.888e-18] fk: 6893.46236194
Parameter values: [0.89966180248435601, 1.4522123651246548e-18]
Function value: 6893.4623619378326
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.89966180248435601, 1.4522123651246548e-18]
Function value: 6893.4623619378326
Iterations: 9
Function calls: 55
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6893.46236194 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8, 0. ])
fk: 13039.881497068545
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0] fk: 13039.8814971
Parameter values: [0.78893589839970257, 0.086910334172353956]
Function value: 12660.058168396345
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.788935898399703, 0.086910334172354])
fk: 13151.491200822373
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.78894, 0.08691] fk: 13147.207717
Parameter values: [0.7925186440108134, 3.092036486067231e-05]
Function value: 13037.997207618131
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 7.925186440108134e-01, 3.092036486067231e-05])
fk: 13038.037585735565
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79252, 3.092e-05] fk: 13037.9974944
Parameter values: [0.79251991888234974, 5.5012966770112324e-09]
Function value: 13037.997303259051
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.925199188823497e-01, 5.501296677011232e-09])
fk: 13037.997310426039
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79252, 5.5013e-09] fk: 13037.9973033
Parameter values: [0.79251991910919273, 4.894340127152e-13]
Function value: 13037.997303259057
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 7.925199191091927e-01, 4.894340127152000e-13])
fk: 13037.997303259695
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79252, 4.8943e-13] fk: 13037.9973033
Parameter values: [0.79251991910920272, 2.447277936895061e-13]
Function value: 13037.997303259057
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79251991910920272, 2.447277936895061e-13]
Function value: 13037.997303259375
Iterations: 7
Function calls: 38
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (13037.9973033 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. ])
fk: 22774.738307336876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0] fk: 22774.7383073
Parameter values: [0.42346452805084717, 0.094305156468167867]
Function value: 22308.865258912665
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.423464528050847, 0.094305156468168])
fk: 22807.243696770063
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42346, 0.094305] fk: 22806.4329157
Parameter values: [0.42861418983014665, 1.6215499848084344e-05]
Function value: 22753.691306261982
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.286141898301467e-01, 1.621549984808434e-05])
fk: 22753.700514441181
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42861, 1.6215e-05] fk: 22753.6913851
Parameter values: [0.42861507537578059, 1.3942240979855235e-09]
Function value: 22753.691332560749
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.286150753757806e-01, 1.394224097985523e-09])
fk: 22753.691333350216
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42862, 1.3942e-09] fk: 22753.6913326
Parameter values: [0.42861507545192401, 5.994119194621022e-14]
Function value: 22753.691332560749
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42861507545192401, 5.994119194621022e-14]
Function value: 22753.691332560782
Iterations: 6
Function calls: 33
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (22753.6913326 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3, 0. ])
fk: 28735.475175420914
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3, 0] fk: 28735.4751754
Parameter values: [0.33098652466967954, 0.09767665415464559]
Function value: 28239.810555374192
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.33098652466968 , 0.097676654154646])
fk: 28739.540658578335
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33099, 0.097677] fk: 28739.4057102
Parameter values: [0.33652455579374141, 7.8275592994803914e-06]
Function value: 28716.923450696759
Iterations: 4
Function calls: 36
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 3.365245557937414e-01, 7.827559299480391e-06])
fk: 28716.925263182427
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33652, 7.8276e-06] fk: 28716.9234691
Parameter values: [0.33652499961529164, 3.1365294044098148e-10]
Function value: 28716.923456824319
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.365249996152916e-01, 3.136529404409815e-10])
fk: 28716.9234568967
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33652, 3.1365e-10] fk: 28716.9234568
Parameter values: [0.33652499963307586, 6.2845785321711412e-15]
Function value: 28716.923456824319
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.33652499963307586, 6.2845785321711412e-15]
Function value: 28716.923456824319
Iterations: 7
Function calls: 45
Gradient calls: 11
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (28716.9234568 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.2, 0. ])
fk: 42512.008531431828
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2, 0] fk: 42512.0085314
Parameter values: [0.21942410034810275, 0.098884436290641559]
Function value: 42016.418332784298
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.219424100348103, 0.098884436290642])
fk: 42516.356108664811
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21942, 0.098884] fk: 42516.3249966
Parameter values: [0.22517423133239092, 5.2427229187261039e-06]
Function value: 42505.37676218024
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 2.251742313323909e-01, 5.242722918726104e-06])
fk: 42505.377344290762
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22517, 5.2427e-06] fk: 42505.3767704
Parameter values: [0.2251745362048643, 1.3898482559218124e-10]
Function value: 42505.376764928995
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.251745362048643e-01, 1.389848255921812e-10])
fk: 42505.376764944354
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22517, 1.3898e-10] fk: 42505.3767649
Parameter values: [0.22517453621294695, 1.8418374189853439e-15]
Function value: 42505.376764928995
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.22517453621294695, 1.8418374189853439e-15]
Function value: 42505.376764928995
Iterations: 6
Function calls: 32
Gradient calls: 10
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (42505.3767649 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3, 0. ])
fk: 110854.85108128165
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3, 0] fk: 110854.851081
Parameter values: [0.28412687385412039, 0.086044590546191568]
Function value: 110469.79585006683
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.28412687385412 , 0.086044590546192])
fk: 110960.05817741566
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28413, 0.086045] fk: 110955.189341
Parameter values: [0.28723926278343404, 8.2999669402460813e-05]
Function value: 110840.69359543684
Iterations: 2
Function calls: 11
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 2.872392627834340e-01, 8.299966940246081e-05])
fk: 110840.80873597943
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28724, 8.3e-05] fk: 110840.695662
Parameter values: [0.28724226648074347, 4.0050567159502005e-08]
Function value: 110840.69428499619
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.872422664807435e-01, 4.005056715950200e-08])
fk: 110840.69434022324
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28724, 4.0051e-08] fk: 110840.694285
Parameter values: [0.28724226793049401, 9.6653088334077669e-12]
Function value: 110840.69428499651
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.872422679304940e-01, 9.665308833407767e-12])
fk: 110840.69428500984
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28724, 9.6653e-12] fk: 110840.694285
Parameter values: [0.28724226793084395, 1.166520442846019e-15]
Function value: 110840.69428499651
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.28724226793084395, 1.166520442846019e-15]
Function value: 110840.69428499651
Iterations: 6
Function calls: 23
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (110840.694285 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm3\\results.bz2' for writing.
relax> pipe.create(pipe_name='m4', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m4', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 52402.8136361
k: 1 xk: [ 0.1, 0, 0] fk: 38975.5634183
k: 2 xk: [ 0.2, 0, 0] fk: 29623.7474228
k: 3 xk: [ 0.3, 0, 0] fk: 22920.3391391
k: 4 xk: [ 0.4, 0, 0] fk: 18865.338567
k: 5 xk: [ 0.5, 0, 0] fk: 17458.7457067
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (17458.7457067 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 67957.530941
k: 1 xk: [ 0.1, 0, 0] fk: 54901.963067
k: 2 xk: [ 0.2, 0, 0] fk: 45137.3814197
k: 3 xk: [ 0.3, 0, 0] fk: 37382.4698415
k: 4 xk: [ 0.4, 0, 0] fk: 31637.2283324
k: 5 xk: [ 0.5, 0, 0] fk: 27901.6568925
k: 6 xk: [ 0.6, 0, 0] fk: 26175.7555218
k: 17 xk: [ 0.6, 50, 0] fk: 26042.3938583
k: 18 xk: [ 0.7, 50, 0] fk: 25350.1896182
k: 117 xk: [ 0.7, 500, 0] fk: 25066.2281615
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (25066.2281615 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 46589.4290117
k: 1 xk: [ 0.1, 0, 0] fk: 33988.0111311
k: 2 xk: [ 0.2, 0, 0] fk: 24843.9456251
k: 3 xk: [ 0.3, 0, 0] fk: 18614.0379492
k: 4 xk: [ 0.4, 0, 0] fk: 15298.2881032
k: 5 xk: [ 0.5, 0, 0] fk: 14896.6960872
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14896.6960872 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34435.2127284
k: 1 xk: [ 0.1, 0, 0] fk: 23005.616111
k: 2 xk: [ 0.2, 0, 0] fk: 15678.1163394
k: 3 xk: [ 0.3, 0, 0] fk: 11189.9738566
k: 4 xk: [ 0.4, 0, 0] fk: 9541.18866251
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9541.18866251 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 31683.9847331
k: 1 xk: [ 0.1, 0, 0] fk: 23514.0970791
k: 2 xk: [ 0.2, 0, 0] fk: 18109.8764812
k: 3 xk: [ 0.3, 0, 0] fk: 14192.8198782
k: 4 xk: [ 0.4, 0, 0] fk: 11762.9272701
k: 5 xk: [ 0.5, 0, 0] fk: 10820.1986569
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10820.1986569 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 24164.5370766
k: 1 xk: [ 0.1, 0, 0] fk: 18020.3030145
k: 2 xk: [ 0.2, 0, 0] fk: 14225.3687247
k: 3 xk: [ 0.3, 0, 0] fk: 11414.8705587
k: 4 xk: [ 0.4, 0, 0] fk: 9588.80851655
k: 5 xk: [ 0.5, 0, 0] fk: 8747.18259812
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8747.18259812 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 11277.3525666
k: 1 xk: [ 0.1, 0, 0] fk: 7687.02751494
k: 2 xk: [ 0.2, 0, 0] fk: 6336.83368525
k: 3 xk: [ 0.3, 0, 0] fk: 5328.50982932
k: 4 xk: [ 0.4, 0, 0] fk: 4662.05594716
k: 5 xk: [ 0.5, 0, 0] fk: 4337.47203876
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (4337.47203876 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 7097.25569836
k: 1 xk: [ 0.1, 0, 0] fk: 4446.49286775
k: 2 xk: [ 0.2, 0, 0] fk: 3731.97185812
k: 3 xk: [ 0.3, 0, 0] fk: 3177.60917292
k: 4 xk: [ 0.4, 0, 0] fk: 2783.40481212
k: 5 xk: [ 0.5, 0, 0] fk: 2549.35877574
k: 6 xk: [ 0.6, 0, 0] fk: 2475.47106376
k: 18 xk: [ 0.7, 50, 0] fk: 1871.53032166
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (1871.53032166 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 15125.8852796
k: 1 xk: [ 0.1, 0, 0] fk: 9179.68854377
k: 2 xk: [ 0.2, 0, 0] fk: 7793.61580502
k: 3 xk: [ 0.3, 0, 0] fk: 6738.72046287
k: 4 xk: [ 0.4, 0, 0] fk: 6015.00251731
k: 5 xk: [ 0.5, 0, 0] fk: 5622.46196835
k: 6 xk: [ 0.6, 0, 0] fk: 5561.09881598
k: 18 xk: [ 0.7, 50, 0] fk: 5016.6332737
k: 19 xk: [ 0.8, 50, 0] fk: 4712.06742548
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (4712.06742548 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 19671.2796207
k: 1 xk: [ 0.1, 0, 0] fk: 12173.5168307
k: 2 xk: [ 0.2, 0, 0] fk: 10539.1690187
k: 3 xk: [ 0.3, 0, 0] fk: 9269.15275435
k: 4 xk: [ 0.4, 0, 0] fk: 8363.46803761
k: 5 xk: [ 0.5, 0, 0] fk: 7822.1148685
k: 6 xk: [ 0.6, 0, 0] fk: 7645.09324701
k: 17 xk: [ 0.6, 50, 0] fk: 6188.70774101
k: 18 xk: [ 0.7, 50, 0] fk: 4355.80165416
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (4355.80165416 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 9994.98830359
k: 1 xk: [ 0.1, 0, 0] fk: 6281.59033399
k: 2 xk: [ 0.2, 0, 0] fk: 5241.00997239
k: 3 xk: [ 0.3, 0, 0] fk: 4452.03874174
k: 4 xk: [ 0.4, 0, 0] fk: 3914.67664204
k: 5 xk: [ 0.5, 0, 0] fk: 3628.92367331
k: 6 xk: [ 0.6, 0, 0] fk: 3594.77983553
k: 18 xk: [ 0.7, 50, 0] fk: 3320.66326327
k: 19 xk: [ 0.8, 50, 0] fk: 3283.68535691
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (3283.68535691 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 32826.5944821
k: 1 xk: [ 0.1, 0, 0] fk: 23209.1392938
k: 2 xk: [ 0.2, 0, 0] fk: 16629.3783666
k: 3 xk: [ 0.3, 0, 0] fk: 12249.8987814
k: 4 xk: [ 0.4, 0, 0] fk: 10070.7005381
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (10070.7005381 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 43873.4642648
k: 1 xk: [ 0.1, 0, 0] fk: 30410.5958776
k: 2 xk: [ 0.2, 0, 0] fk: 21359.933225
k: 3 xk: [ 0.3, 0, 0] fk: 15515.4789918
k: 4 xk: [ 0.4, 0, 0] fk: 12877.2331781
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12877.2331781 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 13778.9159658
k: 1 xk: [ 0.1, 0, 0] fk: 10636.9310987
k: 2 xk: [ 0.2, 0, 0] fk: 8606.1189946
k: 3 xk: [ 0.3, 0, 0] fk: 7057.17631137
k: 4 xk: [ 0.4, 0, 0] fk: 5990.10304902
k: 5 xk: [ 0.5, 0, 0] fk: 5404.89920756
k: 6 xk: [ 0.6, 0, 0] fk: 5301.56478698
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5301.56478698 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 16210.9940926
k: 1 xk: [ 0.1, 0, 0] fk: 10109.8733405
k: 2 xk: [ 0.2, 0, 0] fk: 6495.66835891
k: 3 xk: [ 0.3, 0, 0] fk: 4390.34421079
k: 4 xk: [ 0.4, 0, 0] fk: 3793.90089611
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3793.90089611 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 60645.9605372
k: 1 xk: [ 0.1, 0, 0] fk: 48113.1006427
k: 2 xk: [ 0.2, 0, 0] fk: 39162.8316546
k: 3 xk: [ 0.3, 0, 0] fk: 32132.7714874
k: 4 xk: [ 0.4, 0, 0] fk: 27022.9201412
k: 5 xk: [ 0.5, 0, 0] fk: 23833.2776161
k: 6 xk: [ 0.6, 0, 0] fk: 22563.8439119
k: 18 xk: [ 0.7, 50, 0] fk: 22405.2696476
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (22405.2696476 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 27574.9417359
k: 1 xk: [ 0.1, 0, 0] fk: 19706.888794
k: 2 xk: [ 0.2, 0, 0] fk: 14406.6851767
k: 3 xk: [ 0.3, 0, 0] fk: 10696.233357
k: 4 xk: [ 0.4, 0, 0] fk: 8575.53333477
k: 5 xk: [ 0.5, 0, 0] fk: 8044.58511016
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (8044.58511016 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23111.0357575
k: 1 xk: [ 0.1, 0, 0] fk: 17189.7022675
k: 2 xk: [ 0.2, 0, 0] fk: 13805.8676215
k: 3 xk: [ 0.3, 0, 0] fk: 11198.6526482
k: 4 xk: [ 0.4, 0, 0] fk: 9368.05734785
k: 5 xk: [ 0.5, 0, 0] fk: 8314.08172029
k: 6 xk: [ 0.6, 0, 0] fk: 8036.72576556
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (8036.72576556 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 31430.6075613
k: 1 xk: [ 0.1, 0, 0] fk: 25243.6927348
k: 2 xk: [ 0.2, 0, 0] fk: 21400.8713774
k: 3 xk: [ 0.3, 0, 0] fk: 18146.1033112
k: 4 xk: [ 0.4, 0, 0] fk: 15479.3885363
k: 5 xk: [ 0.5, 0, 0] fk: 13400.7270526
k: 6 xk: [ 0.6, 0, 0] fk: 11910.1188601
k: 7 xk: [ 0.7, 0, 0] fk: 11007.5639589
k: 8 xk: [ 0.8, 0, 0] fk: 10693.0623488
k: 19 xk: [ 0.8, 50, 0] fk: 10650.0180077
k: 20 xk: [ 0.9, 50, 0] fk: 10605.9665006
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10605.9665006 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 35676.0478508
k: 1 xk: [ 0.1, 0, 0] fk: 25362.019514
k: 2 xk: [ 0.2, 0, 0] fk: 18138.4249451
k: 3 xk: [ 0.3, 0, 0] fk: 13491.637874
k: 4 xk: [ 0.4, 0, 0] fk: 11421.6583009
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11421.6583009 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 10160.3919098
k: 1 xk: [ 0.1, 0, 0] fk: 7639.30295369
k: 2 xk: [ 0.2, 0, 0] fk: 6004.48976447
k: 3 xk: [ 0.3, 0, 0] fk: 4726.16150825
k: 4 xk: [ 0.4, 0, 0] fk: 3804.31818501
k: 5 xk: [ 0.5, 0, 0] fk: 3238.95979477
k: 6 xk: [ 0.6, 0, 0] fk: 3030.08633752
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (3030.08633752 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 37130.156336
k: 1 xk: [ 0.1, 0, 0] fk: 30773.5640001
k: 2 xk: [ 0.2, 0, 0] fk: 25903.5659598
k: 3 xk: [ 0.3, 0, 0] fk: 21678.145292
k: 4 xk: [ 0.4, 0, 0] fk: 18097.3019968
k: 5 xk: [ 0.5, 0, 0] fk: 15161.036074
k: 6 xk: [ 0.6, 0, 0] fk: 12869.3475237
k: 7 xk: [ 0.7, 0, 0] fk: 11222.2363459
k: 8 xk: [ 0.8, 0, 0] fk: 10219.7025407
k: 9 xk: [ 0.9, 0, 0] fk: 9861.74610793
k: 19 xk: [ 0.8, 50, 0] fk: 9743.51116368
k: 20 xk: [ 0.9, 50, 0] fk: 9494.68476538
k: 31 xk: [ 0.9, 100, 0] fk: 9385.67709387
k: 64 xk: [ 0.9, 250, 0] fk: 9376.14613748
k: 75 xk: [ 0.9, 300, 0] fk: 9297.79110681
k: 86 xk: [ 0.9, 350, 0] fk: 9187.01389933
k: 97 xk: [ 0.9, 400, 0] fk: 9059.85349099
k: 108 xk: [ 0.9, 450, 0] fk: 8928.15534058
k: 119 xk: [ 0.9, 500, 0] fk: 8799.19479648
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (8799.19479648 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 14378.6840735
k: 1 xk: [ 0.1, 0, 0] fk: 8399.52791278
k: 2 xk: [ 0.2, 0, 0] fk: 5039.32748224
k: 3 xk: [ 0.3, 0, 0] fk: 3168.11625177
k: 4 xk: [ 0.4, 0, 0] fk: 2785.89422137
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2785.89422137 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33336.0067229
k: 1 xk: [ 0.1, 0, 0] fk: 26602.9947471
k: 2 xk: [ 0.2, 0, 0] fk: 21568.1376862
k: 3 xk: [ 0.3, 0, 0] fk: 17630.0326789
k: 4 xk: [ 0.4, 0, 0] fk: 14788.6797251
k: 5 xk: [ 0.5, 0, 0] fk: 13044.0788248
k: 6 xk: [ 0.6, 0, 0] fk: 12396.2299781
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12396.2299781 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 74868.9214227
k: 1 xk: [ 0.1, 0, 0] fk: 50020.2532151
k: 2 xk: [ 0.2, 0, 0] fk: 32447.4626813
k: 3 xk: [ 0.3, 0, 0] fk: 21239.765001
k: 4 xk: [ 0.4, 0, 0] fk: 16397.160174
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16397.160174 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34510.7229589
k: 1 xk: [ 0.1, 0, 0] fk: 26627.6419607
k: 2 xk: [ 0.2, 0, 0] fk: 20973.6543214
k: 3 xk: [ 0.3, 0, 0] fk: 16839.668889
k: 4 xk: [ 0.4, 0, 0] fk: 14225.6856633
k: 5 xk: [ 0.5, 0, 0] fk: 13131.7046444
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (13131.7046444 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 20716.7146128
k: 1 xk: [ 0.1, 0, 0] fk: 13265.0272157
k: 2 xk: [ 0.2, 0, 0] fk: 8727.15753861
k: 3 xk: [ 0.3, 0, 0] fk: 5855.29399648
k: 4 xk: [ 0.4, 0, 0] fk: 4649.43658932
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4649.43658932 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 29155.8504053
k: 1 xk: [ 0.1, 0, 0] fk: 22103.0405896
k: 2 xk: [ 0.2, 0, 0] fk: 17387.4636785
k: 3 xk: [ 0.3, 0, 0] fk: 13912.7472091
k: 4 xk: [ 0.4, 0, 0] fk: 11678.8911812
k: 5 xk: [ 0.5, 0, 0] fk: 10685.8955949
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10685.8955949 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 14516.4590835
k: 1 xk: [ 0.1, 0, 0] fk: 10928.5701653
k: 2 xk: [ 0.2, 0, 0] fk: 8870.73790487
k: 3 xk: [ 0.3, 0, 0] fk: 7268.20609076
k: 4 xk: [ 0.4, 0, 0] fk: 6120.97472293
k: 5 xk: [ 0.5, 0, 0] fk: 5429.04380138
k: 6 xk: [ 0.6, 0, 0] fk: 5192.41332611
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5192.41332611 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 141984.64917
k: 1 xk: [ 0.1, 0, 0] fk: 102496.261982
k: 2 xk: [ 0.2, 0, 0] fk: 73757.7478526
k: 3 xk: [ 0.3, 0, 0] fk: 54569.0870801
k: 4 xk: [ 0.4, 0, 0] fk: 44930.2796641
k: 5 xk: [ 0.5, 0, 0] fk: 44841.3256046
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (44841.3256046 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 112660.585379
k: 1 xk: [ 0.1, 0, 0] fk: 81916.0847604
k: 2 xk: [ 0.2, 0, 0] fk: 59882.2853129
k: 3 xk: [ 0.3, 0, 0] fk: 44909.7311567
k: 4 xk: [ 0.4, 0, 0] fk: 36998.4222917
k: 5 xk: [ 0.5, 0, 0] fk: 36148.358718
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (36148.358718 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 66368.7561133
k: 1 xk: [ 0.1, 0, 0] fk: 53755.3594536
k: 2 xk: [ 0.2, 0, 0] fk: 44470.7985577
k: 3 xk: [ 0.3, 0, 0] fk: 36921.030357
k: 4 xk: [ 0.4, 0, 0] fk: 31106.0548514
k: 5 xk: [ 0.5, 0, 0] fk: 27025.872041
k: 6 xk: [ 0.6, 0, 0] fk: 24680.4819256
k: 7 xk: [ 0.7, 0, 0] fk: 24069.8845053
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (24069.8845053 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 22572.9564775
k: 1 xk: [ 0.1, 0, 0] fk: 16174.476814
k: 2 xk: [ 0.2, 0, 0] fk: 12158.0492815
k: 3 xk: [ 0.3, 0, 0] fk: 9363.43259809
k: 4 xk: [ 0.4, 0, 0] fk: 7790.62676395
k: 5 xk: [ 0.5, 0, 0] fk: 7439.63177903
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7439.63177903 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 139373.413104
k: 1 xk: [ 0.1, 0, 0] fk: 82588.5572885
k: 2 xk: [ 0.2, 0, 0] fk: 43957.4912618
k: 3 xk: [ 0.3, 0, 0] fk: 21861.0392187
k: 4 xk: [ 0.4, 0, 0] fk: 16299.2011591
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16299.2011591 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 188648.374744
k: 1 xk: [ 0.1, 0, 0] fk: 126666.314793
k: 2 xk: [ 0.2, 0, 0] fk: 82230.6553801
k: 3 xk: [ 0.3, 0, 0] fk: 54328.641801
k: 4 xk: [ 0.4, 0, 0] fk: 42960.2740553
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (42960.2740553 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 156060.662069
k: 1 xk: [ 0.1, 0, 0] fk: 108659.936595
k: 2 xk: [ 0.2, 0, 0] fk: 74627.8960497
k: 3 xk: [ 0.3, 0, 0] fk: 53077.5437017
k: 4 xk: [ 0.4, 0, 0] fk: 44008.8795512
k: 114 xk: [ 0.4, 500, 0] fk: 40740.7316644
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (40740.7316644 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 6601.70019207
k: 1 xk: [ 0.1, 0, 0] fk: 4502.19260876
k: 2 xk: [ 0.2, 0, 0] fk: 3264.61583415
k: 3 xk: [ 0.3, 0, 0] fk: 2456.69212947
k: 4 xk: [ 0.4, 0, 0] fk: 2078.4214947
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2078.4214947 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 24536.7604569
k: 1 xk: [ 0.1, 0, 0] fk: 17039.4394883
k: 2 xk: [ 0.2, 0, 0] fk: 11826.4296404
k: 3 xk: [ 0.3, 0, 0] fk: 8506.38965914
k: 4 xk: [ 0.4, 0, 0] fk: 7079.31954452
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7079.31954452 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23919.0952585
k: 1 xk: [ 0.1, 0, 0] fk: 17239.444227
k: 2 xk: [ 0.2, 0, 0] fk: 12603.5436644
k: 3 xk: [ 0.3, 0, 0] fk: 9547.83288509
k: 4 xk: [ 0.4, 0, 0] fk: 8072.31188905
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (8072.31188905 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 41472.5815614
k: 1 xk: [ 0.1, 0, 0] fk: 34081.4966204
k: 2 xk: [ 0.2, 0, 0] fk: 28412.6024817
k: 3 xk: [ 0.3, 0, 0] fk: 23770.3636236
k: 4 xk: [ 0.4, 0, 0] fk: 20154.7800463
k: 5 xk: [ 0.5, 0, 0] fk: 17565.8517496
k: 6 xk: [ 0.6, 0, 0] fk: 16003.5787336
k: 7 xk: [ 0.7, 0, 0] fk: 15467.9609983
k: 18 xk: [ 0.7, 50, 0] fk: 14832.4678915
k: 107 xk: [ 0.8, 450, 0] fk: 14733.8859747
k: 117 xk: [ 0.7, 500, 0] fk: 14398.6122
k: 118 xk: [ 0.8, 500, 0] fk: 14357.953104
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (14357.953104 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 5334.4090188
k: 1 xk: [ 0.1, 0, 0] fk: 3892.03407346
k: 2 xk: [ 0.2, 0, 0] fk: 3102.91493374
k: 3 xk: [ 0.3, 0, 0] fk: 2514.56856386
k: 4 xk: [ 0.4, 0, 0] fk: 2126.99496381
k: 5 xk: [ 0.5, 0, 0] fk: 1940.19413361
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1940.19413361 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23522.8259239
k: 1 xk: [ 0.1, 0, 0] fk: 15367.5082935
k: 2 xk: [ 0.2, 0, 0] fk: 10493.8299966
k: 3 xk: [ 0.3, 0, 0] fk: 7361.38122012
k: 4 xk: [ 0.4, 0, 0] fk: 5970.16196422
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5970.16196422 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 10757.5128385
k: 1 xk: [ 0.1, 0, 0] fk: 7221.9681308
k: 2 xk: [ 0.2, 0, 0] fk: 5413.67329467
k: 3 xk: [ 0.3, 0, 0] fk: 4155.74340876
k: 4 xk: [ 0.4, 0, 0] fk: 3448.17847307
k: 5 xk: [ 0.5, 0, 0] fk: 3290.9784876
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (3290.9784876 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 19403.0986304
k: 1 xk: [ 0.1, 0, 0] fk: 13922.9525304
k: 2 xk: [ 0.2, 0, 0] fk: 11386.9562967
k: 3 xk: [ 0.3, 0, 0] fk: 9483.83202166
k: 4 xk: [ 0.4, 0, 0] fk: 8213.57970535
k: 5 xk: [ 0.5, 0, 0] fk: 7576.19934775
k: 6 xk: [ 0.6, 0, 0] fk: 7571.69094886
k: 17 xk: [ 0.6, 50, 0] fk: 7444.94613084
k: 18 xk: [ 0.7, 50, 0] fk: 6933.86819498
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (6933.86819498 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33974.9388195
k: 1 xk: [ 0.1, 0, 0] fk: 25528.2069218
k: 2 xk: [ 0.2, 0, 0] fk: 19638.4747617
k: 3 xk: [ 0.3, 0, 0] fk: 15475.7777018
k: 4 xk: [ 0.4, 0, 0] fk: 13040.115742
k: 5 xk: [ 0.5, 0, 0] fk: 12331.4888823
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (12331.4888823 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34181.7067805
k: 1 xk: [ 0.1, 0, 0] fk: 26775.7091908
k: 2 xk: [ 0.2, 0, 0] fk: 21469.6998182
k: 3 xk: [ 0.3, 0, 0] fk: 17434.5259793
k: 4 xk: [ 0.4, 0, 0] fk: 14670.1876739
k: 5 xk: [ 0.5, 0, 0] fk: 13176.6849021
k: 6 xk: [ 0.6, 0, 0] fk: 12954.0176639
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12954.0176639 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 21988.153738
k: 1 xk: [ 0.1, 0, 0] fk: 17025.9462156
k: 2 xk: [ 0.2, 0, 0] fk: 13688.7683468
k: 3 xk: [ 0.3, 0, 0] fk: 11099.2718218
k: 4 xk: [ 0.4, 0, 0] fk: 9257.45664058
k: 5 xk: [ 0.5, 0, 0] fk: 8163.32280316
k: 6 xk: [ 0.6, 0, 0] fk: 7816.87030954
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7816.87030954 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 30593.5851764
k: 1 xk: [ 0.1, 0, 0] fk: 22382.0755004
k: 2 xk: [ 0.2, 0, 0] fk: 16496.6955823
k: 3 xk: [ 0.3, 0, 0] fk: 12423.6083422
k: 4 xk: [ 0.4, 0, 0] fk: 10162.8137804
k: 5 xk: [ 0.5, 0, 0] fk: 9714.3118966
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9714.3118966 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 28846.7259313
k: 1 xk: [ 0.1, 0, 0] fk: 22784.4819863
k: 2 xk: [ 0.2, 0, 0] fk: 18276.2235486
k: 3 xk: [ 0.3, 0, 0] fk: 14796.7706129
k: 4 xk: [ 0.4, 0, 0] fk: 12346.123179
k: 5 xk: [ 0.5, 0, 0] fk: 10924.281247
k: 6 xk: [ 0.6, 0, 0] fk: 10531.2448169
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10531.2448169 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 70925.8752768
k: 1 xk: [ 0.1, 0, 0] fk: 50121.3023587
k: 2 xk: [ 0.2, 0, 0] fk: 35169.0237864
k: 3 xk: [ 0.3, 0, 0] fk: 25156.2488925
k: 4 xk: [ 0.4, 0, 0] fk: 20082.977677
k: 5 xk: [ 0.5, 0, 0] fk: 19949.2101398
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19949.2101398 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 59467.0252757
k: 1 xk: [ 0.1, 0, 0] fk: 46541.0137297
k: 2 xk: [ 0.2, 0, 0] fk: 37265.7829545
k: 3 xk: [ 0.3, 0, 0] fk: 30315.9930593
k: 4 xk: [ 0.4, 0, 0] fk: 25691.6440441
k: 5 xk: [ 0.5, 0, 0] fk: 23392.7359089
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (23392.7359089 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 42012.5196458
k: 1 xk: [ 0.1, 0, 0] fk: 35441.5437671
k: 2 xk: [ 0.2, 0, 0] fk: 30787.8782669
k: 3 xk: [ 0.3, 0, 0] fk: 26628.809577
k: 4 xk: [ 0.4, 0, 0] fk: 22964.3376973
k: 5 xk: [ 0.5, 0, 0] fk: 19794.462628
k: 6 xk: [ 0.6, 0, 0] fk: 17119.1843689
k: 7 xk: [ 0.7, 0, 0] fk: 14938.5029202
k: 8 xk: [ 0.8, 0, 0] fk: 13252.4182817
k: 9 xk: [ 0.9, 0, 0] fk: 12060.9304535
k: 10 xk: [ 1, 0, 0] fk: 11364.0394357
k: 31 xk: [ 0.9, 100, 0] fk: 11239.6178458
k: 42 xk: [ 0.9, 150, 0] fk: 11216.0639123
k: 64 xk: [ 0.9, 250, 0] fk: 11167.4168591
k: 75 xk: [ 0.9, 300, 0] fk: 11058.9135502
k: 86 xk: [ 0.9, 350, 0] fk: 10909.2485252
k: 97 xk: [ 0.9, 400, 0] fk: 10739.170682
k: 108 xk: [ 0.9, 450, 0] fk: 10564.1801899
k: 119 xk: [ 0.9, 500, 0] fk: 10393.7520518
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (10393.7520518 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 53091.4390749
k: 1 xk: [ 0.1, 0, 0] fk: 39275.0806006
k: 2 xk: [ 0.2, 0, 0] fk: 29794.4782661
k: 3 xk: [ 0.3, 0, 0] fk: 23208.0639422
k: 4 xk: [ 0.4, 0, 0] fk: 19515.837629
k: 5 xk: [ 0.5, 0, 0] fk: 18717.7993265
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18717.7993265 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 100711.310967
k: 1 xk: [ 0.1, 0, 0] fk: 71913.7189589
k: 2 xk: [ 0.2, 0, 0] fk: 51365.1561599
k: 3 xk: [ 0.3, 0, 0] fk: 37700.7354138
k: 4 xk: [ 0.4, 0, 0] fk: 30920.4567207
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30920.4567207 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33350.0780338
k: 1 xk: [ 0.1, 0, 0] fk: 24327.8524766
k: 2 xk: [ 0.2, 0, 0] fk: 18354.0614007
k: 3 xk: [ 0.3, 0, 0] fk: 14258.1798916
k: 4 xk: [ 0.4, 0, 0] fk: 12040.2079493
k: 5 xk: [ 0.5, 0, 0] fk: 11700.1455739
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11700.1455739 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 37039.1682285
k: 1 xk: [ 0.1, 0, 0] fk: 28150.8425759
k: 2 xk: [ 0.2, 0, 0] fk: 23100.413622
k: 3 xk: [ 0.3, 0, 0] fk: 19184.0614291
k: 4 xk: [ 0.4, 0, 0] fk: 16401.7859973
k: 5 xk: [ 0.5, 0, 0] fk: 14753.5873266
k: 6 xk: [ 0.6, 0, 0] fk: 14239.4654169
k: 17 xk: [ 0.6, 50, 0] fk: 13361.983139
k: 18 xk: [ 0.7, 50, 0] fk: 12911.7334733
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (12911.7334733 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 63963.0178642
k: 1 xk: [ 0.1, 0, 0] fk: 46796.1428101
k: 2 xk: [ 0.2, 0, 0] fk: 34677.850792
k: 3 xk: [ 0.3, 0, 0] fk: 26224.6677409
k: 4 xk: [ 0.4, 0, 0] fk: 21436.5936568
k: 5 xk: [ 0.5, 0, 0] fk: 20313.6285396
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20313.6285396 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 90916.0115374
k: 1 xk: [ 0.1, 0, 0] fk: 71705.5146785
k: 2 xk: [ 0.2, 0, 0] fk: 56997.3375513
k: 3 xk: [ 0.3, 0, 0] fk: 46016.4722501
k: 4 xk: [ 0.4, 0, 0] fk: 38762.918775
k: 5 xk: [ 0.5, 0, 0] fk: 35236.6771259
k: 17 xk: [ 0.6, 50, 0] fk: 34332.010094
k: 104 xk: [ 0.5, 450, 0] fk: 34313.9892104
k: 105 xk: [ 0.6, 450, 0] fk: 33441.3113007
k: 115 xk: [ 0.5, 500, 0] fk: 31124.1870426
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (31124.1870426 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 55156.7500081
k: 1 xk: [ 0.1, 0, 0] fk: 44197.6357673
k: 2 xk: [ 0.2, 0, 0] fk: 36342.4817413
k: 3 xk: [ 0.3, 0, 0] fk: 30062.8841214
k: 4 xk: [ 0.4, 0, 0] fk: 25358.8429074
k: 5 xk: [ 0.5, 0, 0] fk: 22230.3580994
k: 6 xk: [ 0.6, 0, 0] fk: 20677.4296974
k: 18 xk: [ 0.7, 50, 0] fk: 20166.8905238
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (20166.8905238 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 27563.6493743
k: 1 xk: [ 0.1, 0, 0] fk: 19619.2607888
k: 2 xk: [ 0.2, 0, 0] fk: 14605.6829403
k: 3 xk: [ 0.3, 0, 0] fk: 11180.1608592
k: 4 xk: [ 0.4, 0, 0] fk: 9342.69454548
k: 5 xk: [ 0.5, 0, 0] fk: 9093.28399919
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (9093.28399919 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 13953.1286165
k: 1 xk: [ 0.1, 0, 0] fk: 9471.89249067
k: 2 xk: [ 0.2, 0, 0] fk: 6648.1115501
k: 3 xk: [ 0.3, 0, 0] fk: 4791.10995168
k: 4 xk: [ 0.4, 0, 0] fk: 3900.88769539
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3900.88769539 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 120128.634826
k: 1 xk: [ 0.1, 0, 0] fk: 94453.6140658
k: 2 xk: [ 0.2, 0, 0] fk: 74670.4729124
k: 3 xk: [ 0.3, 0, 0] fk: 60096.987735
k: 4 xk: [ 0.4, 0, 0] fk: 50733.1585335
k: 5 xk: [ 0.5, 0, 0] fk: 46578.9853079
k: 16 xk: [ 0.5, 50, 0] fk: 43824.2133651
k: 82 xk: [ 0.5, 350, 0] fk: 41503.1702452
k: 92 xk: [ 0.4, 400, 0] fk: 41375.9232929
k: 93 xk: [ 0.5, 400, 0] fk: 38314.5885641
k: 103 xk: [ 0.4, 450, 0] fk: 36684.3465748
k: 104 xk: [ 0.5, 450, 0] fk: 35261.0625351
k: 114 xk: [ 0.4, 500, 0] fk: 32446.4930098
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (32446.4930098 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 29989.6643315
k: 1 xk: [ 0.1, 0, 0] fk: 24493.7243466
k: 2 xk: [ 0.2, 0, 0] fk: 20773.7342534
k: 3 xk: [ 0.3, 0, 0] fk: 17631.3089668
k: 4 xk: [ 0.4, 0, 0] fk: 15066.4484869
k: 5 xk: [ 0.5, 0, 0] fk: 13079.1528135
k: 6 xk: [ 0.6, 0, 0] fk: 11669.4219468
k: 7 xk: [ 0.7, 0, 0] fk: 10837.2558868
k: 8 xk: [ 0.8, 0, 0] fk: 10582.6546333
k: 19 xk: [ 0.8, 50, 0] fk: 9970.63388806
k: 108 xk: [ 0.9, 450, 0] fk: 9961.72826892
k: 119 xk: [ 0.9, 500, 0] fk: 9852.95232303
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (9852.95232303 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 48183.6562985
k: 1 xk: [ 0.1, 0, 0] fk: 38628.676714
k: 2 xk: [ 0.2, 0, 0] fk: 31372.8116825
k: 3 xk: [ 0.3, 0, 0] fk: 25656.0239004
k: 4 xk: [ 0.4, 0, 0] fk: 21478.3133675
k: 5 xk: [ 0.5, 0, 0] fk: 18839.6800839
k: 6 xk: [ 0.6, 0, 0] fk: 17740.1240497
k: 17 xk: [ 0.6, 50, 0] fk: 17457.960652
k: 18 xk: [ 0.7, 50, 0] fk: 17394.432071
k: 117 xk: [ 0.7, 500, 0] fk: 16837.7046882
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (16837.7046882 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23132.7425346
k: 1 xk: [ 0.1, 0, 0] fk: 18898.2221552
k: 2 xk: [ 0.2, 0, 0] fk: 16083.495992
k: 3 xk: [ 0.3, 0, 0] fk: 13644.2359594
k: 4 xk: [ 0.4, 0, 0] fk: 11580.4420576
k: 5 xk: [ 0.5, 0, 0] fk: 9892.11428644
k: 6 xk: [ 0.6, 0, 0] fk: 8579.25264605
k: 7 xk: [ 0.7, 0, 0] fk: 7641.85713637
k: 8 xk: [ 0.8, 0, 0] fk: 7079.92775742
k: 9 xk: [ 0.9, 0, 0] fk: 6893.46450918
k: 19 xk: [ 0.8, 50, 0] fk: 6569.96343998
k: 20 xk: [ 0.9, 50, 0] fk: 6511.67271166
k: 31 xk: [ 0.9, 100, 0] fk: 6394.56669306
k: 75 xk: [ 0.9, 300, 0] fk: 6377.18229176
k: 86 xk: [ 0.9, 350, 0] fk: 6301.33549671
k: 97 xk: [ 0.9, 400, 0] fk: 6211.3397401
k: 108 xk: [ 0.9, 450, 0] fk: 6117.57577408
k: 119 xk: [ 0.9, 500, 0] fk: 6026.3625449
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6026.3625449 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 36898.88387
k: 1 xk: [ 0.1, 0, 0] fk: 29188.1831019
k: 2 xk: [ 0.2, 0, 0] fk: 24860.7578457
k: 3 xk: [ 0.3, 0, 0] fk: 21206.8409318
k: 4 xk: [ 0.4, 0, 0] fk: 18226.4323603
k: 5 xk: [ 0.5, 0, 0] fk: 15919.532131
k: 6 xk: [ 0.6, 0, 0] fk: 14286.1402441
k: 7 xk: [ 0.7, 0, 0] fk: 13326.2566994
k: 8 xk: [ 0.8, 0, 0] fk: 13039.8814971
k: 18 xk: [ 0.7, 50, 0] fk: 11552.3463497
k: 19 xk: [ 0.8, 50, 0] fk: 11243.4810401
k: 97 xk: [ 0.9, 400, 0] fk: 11188.6759628
k: 108 xk: [ 0.9, 450, 0] fk: 11096.1750059
k: 118 xk: [ 0.8, 500, 0] fk: 10975.4769597
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (10975.4769597 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 40987.1607828
k: 1 xk: [ 0.1, 0, 0] fk: 25529.4062284
k: 2 xk: [ 0.2, 0, 0] fk: 24097.104562
k: 3 xk: [ 0.3, 0, 0] fk: 23178.8819216
k: 4 xk: [ 0.4, 0, 0] fk: 22774.7383073
k: 15 xk: [ 0.4, 50, 0] fk: 17184.4897579
k: 16 xk: [ 0.5, 50, 0] fk: 6314.00738975
k: 17 xk: [ 0.6, 50, 0] fk: 5061.11307685
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (5061.11307685 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 45789.3602829
k: 1 xk: [ 0.1, 0, 0] fk: 29494.8844257
k: 2 xk: [ 0.2, 0, 0] fk: 28976.1193259
k: 3 xk: [ 0.3, 0, 0] fk: 28735.4751754
k: 15 xk: [ 0.4, 50, 0] fk: 7398.32928523
k: 16 xk: [ 0.5, 50, 0] fk: 1951.98342778
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (1951.98342778 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 55284.1384162
k: 1 xk: [ 0.1, 0, 0] fk: 42669.3368942
k: 2 xk: [ 0.2, 0, 0] fk: 42512.0085314
k: 13 xk: [ 0.2, 50, 0] fk: 11714.5660954
k: 14 xk: [ 0.3, 50, 0] fk: 835.864298566
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (835.864298566 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 135177.865875
k: 1 xk: [ 0.1, 0, 0] fk: 113890.174458
k: 2 xk: [ 0.2, 0, 0] fk: 111502.715523
k: 3 xk: [ 0.3, 0, 0] fk: 110854.851081
k: 11 xk: [ 0, 50, 0] fk: 98792.66173
k: 12 xk: [ 0.1, 50, 0] fk: 9629.2606458
k: 13 xk: [ 0.2, 50, 0] fk: 4245.32591594
k: 24 xk: [ 0.2, 100, 0] fk: 3619.36982584
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (3619.36982584 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 17458.745706711263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
17458.7457067
Parameter values: [0.49844563142121001, 12.629790873246705,
0.080187894005255847]
Function value: 15772.469628186267
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.49844563142121 , 12.629790873246705,
0.080187894005256])fk: 16752.843650988918
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49845, 12.63, 0.080188] fk:
16743.0306624
Parameter values: [0.50318557940396824, 12.898993971422836,
4.6897700815133161e-05]
Function value: 16594.350580128565
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.031855794039682e-01, 1.289899397142284e+01,
4.689770081513316e-05])fk: 16594.443274411078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50319, 12.899, 4.6898e-05] fk:
16594.3512399
Parameter values: [0.50318835228383352, 12.899152983417078,
1.3721079123536675e-08]
Function value: 16594.350800196702
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.031883522838335e-01, 1.289915298341708e+01,
1.372107912353667e-08])fk: 16594.350827252314
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50319, 12.899, 1.3721e-08] fk:
16594.3508002
Parameter values: [0.50318835309518128, 12.899153030846286,
2.0084027772671609e-12]
Function value: 16594.350800196735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.031883530951813e-01, 1.289915303084629e+01,
2.008402777267161e-12])fk: 16594.350800200697
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50319, 12.899, 2.0084e-12] fk:
16594.3508002
Parameter values: [0.50318835309530008, 12.899153030853101,
1.466036891934329e-16]
Function value: 16594.350800196735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.50318835309530008, 12.899153030853101,
1.466036891934329e-16]
Function value: 16594.350800196735
Iterations: 12
Function calls: 47
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (16594.3508002 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 500.000000000000114, 0.
])fk: 25066.22816148631
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 500, 0] fk:
25066.2281615
Parameter values: [0.21317123714272873, 2197.8465868934913,
0.095246743661503097]
Function value: 326.72598688558219
Iterations: 8
Function calls: 23
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 2.131712371427287e-01, 2.197846586893491e+03,
9.524674366150310e-02])fk: 825.59631459460911
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21317, 2197.8, 0.095247] fk:
825.031478449
Parameter values: [0.21903237083038796, 2214.9462682360486,
6.0306180379076355e-05]
Function value: 780.89643009586632
Iterations: 4
Function calls: 31
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 2.190323708303880e-01, 2.214946268236049e+03,
6.030618037907636e-05])fk: 780.92473148574095
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21903, 2214.9, 6.0306e-05] fk:
780.897521146
Parameter values: [0.21903607367768776, 2214.9573723650542,
1.9064996299515116e-08]
Function value: 780.89679400816806
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.190360736776878e-01, 2.214957372365054e+03,
1.906499629951512e-08])fk: 780.8968028402295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2215, 1.9065e-08] fk:
780.896794008
Parameter values: [0.21903607484414775, 2214.9573759614163,
3.0416665406022758e-12]
Function value: 780.896794008239
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.190360748441477e-01, 2.214957375961416e+03,
3.041666540602276e-12])fk: 780.89679400964803
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2215, 3.0417e-12] fk:
780.896794008
Parameter values: [0.21903607484433463, 2214.957375961972,
2.4198773247000655e-16]
Function value: 780.8967940082382
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 2.190360748443346e-01, 2.214957375961972e+03,
2.419877324700065e-16])fk: 780.89679400823832
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21904, 2215, 2.4199e-16] fk:
780.896794008
Parameter values: [0.21903607484433463, 2214.957375961972,
2.1174650849812352e-16]
Function value: 780.8967940082382
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.21903607484433463, 2214.957375961972,
2.1174650849812352e-16]
Function value: 780.89679400823832
Iterations: 16
Function calls: 69
Gradient calls: 22
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (780.896794008 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 14896.696087230728
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
14896.6960872
Parameter values: [0.4584669507328914, 7.0029553150513406,
0.084544744025707885]
Function value: 13611.772249718069
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.458466950732891, 7.002955315051341,
0.084544744025708])fk: 14599.829002856526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45847, 7.003, 0.084545] fk:
14593.8573794
Parameter values: [0.4637185138901308, 7.1887189233457232,
3.4179446424793019e-05]
Function value: 14469.451866110749
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.637185138901308e-01, 7.188718923345723e+00,
3.417944642479302e-05])fk: 14469.504574496648
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1887, 3.4179e-05] fk:
14469.4522166
Parameter values: [0.46372063732689456, 7.1887948371397892,
6.9132295886772184e-09]
Function value: 14469.45198298146
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.637206373268946e-01, 7.188794837139789e+00,
6.913229588677218e-09])fk: 14469.451993618766
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888, 6.9132e-09] fk:
14469.451983
Parameter values: [0.46372063775639988, 7.1887948528216867,
6.9979097398273703e-13]
Function value: 14469.451982981473
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.637206377563999e-01, 7.188794852821687e+00,
6.997909739827370e-13])fk: 14469.451982982549
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888, 6.9979e-13] fk:
14469.451983
Parameter values: [0.46372063775644334, 7.1887948528232437,
3.5474530248634497e-17]
Function value: 14469.451982981471
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.637206377564433e-01, 7.188794852823244e+00,
3.547453024863450e-17])fk: 14469.451982981471
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888, 3.5475e-17] fk:
14469.451983
Parameter values: [0.46372063775644334, 7.1887948528232348,
4.5907561959255751e-20]
Function value: 14469.451982981469
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.637206377564433e-01, 7.188794852823235e+00,
4.590756195925575e-20])fk: 14469.451982981469
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46372, 7.1888, 4.5908e-20] fk:
14469.451983
Parameter values: [0.46372063775644334, 7.1887948528232366,
3.5217170624619151e-20]
Function value: 14469.451982981469
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46372063775644334, 7.1887948528232366,
3.5217170624619151e-20]
Function value: 14469.451982981469
Iterations: 15
Function calls: 58
Gradient calls: 22
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14469.451983 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 9541.1886625134284
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
9541.18866251
Parameter values: [0.4020502848079654, 6.0231169654204324,
0.089849837819236972]
Function value: 8204.4836366060972
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.402050284807965, 6.023116965420432,
0.089849837819237])fk: 9199.3323469913066
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40205, 6.0231, 0.08985] fk:
9196.75670218
Parameter values: [0.4077580642979346, 6.181939690876205,
2.4980179399597687e-05]
Function value: 9108.3577148513596
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.077580642979346e-01, 6.181939690876205e+00,
2.498017939959769e-05])fk: 9108.3830077376442
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.1819, 2.498e-05] fk:
9108.35790205
Parameter values: [0.40775965137467801, 6.1819843053393901,
3.4740355584056133e-09]
Function value: 9108.3577772696481
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.077596513746780e-01, 6.181984305339390e+00,
3.474035558405613e-09])fk: 9108.3577807784932
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182, 3.474e-09] fk:
9108.35777727
Parameter values: [0.40775965159540478, 6.181984311671493,
2.4168679261903682e-13]
Function value: 9108.3577772696553
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.077596515954048e-01, 6.181984311671493e+00,
2.416867926190368e-13])fk: 9108.3577772698991
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182, 2.4169e-13] fk:
9108.35777727
Parameter values: [0.40775965159541999, 6.1819843116719255,
8.401276409914989e-18]
Function value: 9108.3577772696535
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.077596515954200e-01, 6.181984311671926e+00,
8.401276409914989e-18])fk: 9108.3577772696535
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.40776, 6.182, 8.4013e-18] fk:
9108.35777727
Parameter values: [0.40775965159542005, 6.1819843116719246,
4.2189034083100304e-18]
Function value: 9108.3577772696535
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.40775965159542005, 6.1819843116719246,
4.2189034083100304e-18]
Function value: 9108.3577772696535
Iterations: 12
Function calls: 49
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9108.35777727 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 10820.198656865867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
10820.1986569
Parameter values: [0.50833449278530507, 9.602394811643963,
0.08838244845635633]
Function value: 9439.6350925920451
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.508334492785305, 9.602394811643963,
0.088382448456356])fk: 10432.886717398585
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.50833, 9.6024, 0.088382] fk:
10429.5125298
Parameter values: [0.5135803890093904, 9.8243906948729762,
2.85385430176553e-05]
Function value: 10330.460169841373
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.135803890093904e-01, 9.824390694872976e+00,
2.853854301765530e-05])fk: 10330.493243195979
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8244, 2.8539e-05] fk:
10330.4604142
Parameter values: [0.51358208434103492, 9.824463841765505,
4.5805054981924178e-09]
Function value: 10330.460251312194
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.135820843410349e-01, 9.824463841765505e+00,
4.580505498192418e-09])fk: 10330.460256607472
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8245, 4.5805e-09] fk:
10330.4602513
Parameter values: [0.5135820846129695, 9.8244638536643958,
3.698862801586481e-13]
Function value: 10330.460251312197
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.135820846129695e-01, 9.824463853664396e+00,
3.698862801586481e-13])fk: 10330.460251312625
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51358, 9.8245, 3.6989e-13] fk:
10330.4602513
Parameter values: [0.51358208461297228, 9.824463853664513,
3.2365240232480031e-13]
Function value: 10330.460251312197
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.51358208461297228, 9.824463853664513,
3.2365240232480031e-13]
Function value: 10330.460251312572
Iterations: 11
Function calls: 48
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10330.4602513 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 8747.1825981243474
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
8747.18259812
Parameter values: [0.53062094793630488, 8.768014760382524,
0.090510902461657092]
Function value: 7390.0691164143436
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.530620947936305, 8.768014760382524,
0.090510902461657])fk: 8385.5669678097347
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53062, 8.768, 0.090511] fk:
8383.31589351
Parameter values: [0.53580016566597111, 8.9649445603498439,
2.4301692150730075e-05]
Function value: 8299.9002396679934
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.358001656659711e-01, 8.964944560349844e+00,
2.430169215073007e-05])fk: 8299.9232407234867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5358, 8.9649, 2.4302e-05] fk:
8299.90041684
Parameter values: [0.53580155642499705, 8.9649980318615317,
3.2631655955604429e-09]
Function value: 8299.9002987410749
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.358015564249970e-01, 8.964998031861532e+00,
3.263165595560443e-09])fk: 8299.9003018216627
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5358, 8.965, 3.2632e-09] fk:
8299.90029874
Parameter values: [0.53580155661175166, 8.9649980392021469,
2.1913932128023364e-13]
Function value: 8299.9002987410749
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53580155661175166, 8.9649980392021469,
2.1913932128023364e-13]
Function value: 8299.9002987412823
Iterations: 11
Function calls: 43
Gradient calls: 15
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8299.90029874 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 4337.4720387558336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
4337.47203876
Parameter values: [0.54050218257816507, 13.170018737483593,
0.096027277157060761]
Function value: 2577.0729527660387
Iterations: 6
Function calls: 15
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.540502182578165, 13.170018737483593,
0.096027277157061])fk: 3576.2838264266984
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5405, 13.17, 0.096027] fk:
3575.88926326
Parameter values: [0.54579389778060472, 13.460892637321534,
1.0589768008989741e-05]
Function value: 3538.2365405172723
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.457938977806047e-01, 1.346089263732153e+01,
1.058976800898974e-05])fk: 3538.2407363242805
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54579, 13.461, 1.059e-05] fk:
3538.23657416
Parameter values: [0.54579448137419295, 13.460925093817144,
5.8395648166896443e-10]
Function value: 3538.236551732828
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.457944813741930e-01, 1.346092509381714e+01,
5.839564816689644e-10])fk: 3538.236551963581
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54579, 13.461, 5.8396e-10] fk:
3538.23655173
Parameter values: [0.54579448140637465, 13.460925095649072,
1.6101843938472735e-14]
Function value: 3538.236551732828
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54579448140637465, 13.460925095649072,
1.6101843938472735e-14]
Function value: 3538.2365517328344
Iterations: 12
Function calls: 47
Gradient calls: 16
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (3538.23655173 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 1871.5303216573768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
1871.53032166
Parameter values: [0.59035048488455921, 19.865148187953004,
0.097882326988266211]
Function value: 1095.0338396708394
Iterations: 4
Function calls: 10
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.590350484884559, 19.865148187953004,
0.097882326988266])fk: 1594.8096127216081
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59035, 19.865, 0.097882] fk:
1594.69749925
Parameter values: [0.59518513512978732, 20.273694199450894,
6.8496338856973652e-06]
Function value: 1574.148099304907
Iterations: 5
Function calls: 51
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 5.951851351297873e-01, 2.027369419945089e+01,
6.849633885697365e-06])fk: 1574.1495451416406
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59519, 20.274, 6.8496e-06] fk:
1574.14811338
Parameter values: [0.59518546608896494, 20.273721965538993,
2.5500117130262137e-10]
Function value: 1574.1481039970226
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.951854660889649e-01, 2.027372196553899e+01,
2.550011713026214e-10])fk: 1574.1481040506742
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59519, 20.274, 2.55e-10] fk:
1574.148104
Parameter values: [0.59518546609210521, 20.273721965812864,
1.9125200277654324e-10]
Function value: 1574.1481039970226
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59518546609210521, 20.273721965812864,
1.9125200277654324e-10]
Function value: 1574.1481040372616
Iterations: 11
Function calls: 69
Gradient calls: 15
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (1574.14810404 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 50.000000000000007, 0.
])fk: 4712.0674254790583
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 50, 0] fk:
4712.06742548
Parameter values: [0.56415845372742024, 15.094082240451225,
0.095445775607080299]
Function value: 3344.4055788559749
Iterations: 7
Function calls: 17
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 0.56415845372742 , 15.094082240451225,
0.09544577560708 ])fk: 3843.3685308649219
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56416, 15.094, 0.095446] fk:
3842.85000687
Parameter values: [0.56902920615213981, 15.400764611924485,
1.2872284075542298e-05]
Function value: 3800.0232436206275
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.690292061521398e-01, 1.540076461192448e+01,
1.287228407554230e-05])fk: 3800.0290893780707
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56903, 15.401, 1.2872e-05] fk:
3800.02329333
Parameter values: [0.5690298630909939, 15.400806448177404,
8.6806386759990823e-10]
Function value: 3800.0232601924322
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.690298630909939e-01, 1.540080644817740e+01,
8.680638675999082e-10])fk: 3800.0232605855331
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56903, 15.401, 8.6806e-10] fk:
3800.02326019
Parameter values: [0.56902986313529735, 15.400806451063321,
2.9270099545917418e-14]
Function value: 3800.0232601924317
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.690298631352974e-01, 1.540080645106332e+01,
2.927009954591742e-14])fk: 3800.0232601924449
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56903, 15.401, 2.927e-14] fk:
3800.02326019
Parameter values: [0.5690298631352988, 15.400806451063408,
6.5735124596791349e-19]
Function value: 3800.0232601924317
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5690298631352988, 15.400806451063408,
6.5735124596791349e-19]
Function value: 3800.0232601924317
Iterations: 14
Function calls: 52
Gradient calls: 19
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (3800.02326019 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 4355.801654161919
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
4355.80165416
Parameter values: [0.59317329938140118, 25.328316117263046,
0.094745007856744584]
Function value: 3573.0922165005759
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.593173299381401, 25.328316117263046,
0.094745007856745])fk: 4071.7114693792923
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59317, 25.328, 0.094745] fk:
4071.02109582
Parameter values: [0.59770902676755466, 25.819748180461623,
1.6024788568132943e-05]
Function value: 4022.0748717441097
Iterations: 5
Function calls: 40
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 5.977090267675547e-01, 2.581974818046162e+01,
1.602478856813294e-05])fk: 4022.0832670785271
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, 1.6025e-05] fk:
4022.07494878
Parameter values: [0.59770979400377755, 25.819832277234052,
1.355219614463933e-09]
Function value: 4022.0748974278376
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.977097940037776e-01, 2.581983227723405e+01,
1.355219614463933e-09])fk: 4022.0748981356605
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, 1.3552e-09] fk:
4022.07489743
Parameter values: [0.59770979406866853, 25.819832284512668,
5.7300824235917193e-14]
Function value: 4022.0748974278381
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.977097940686685e-01, 2.581983228451267e+01,
5.730082423591719e-14])fk: 4022.0748974278681
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, 5.7301e-14] fk:
4022.07489743
Parameter values: [0.59770979406867064, 25.819832284512895,
1.4326151804434994e-14]
Function value: 4022.0748974278376
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.977097940686706e-01, 2.581983228451289e+01,
1.432615180443499e-14])fk: 4022.0748974278449
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, 1.4326e-14] fk:
4022.07489743
Parameter values: [0.59770979406867175, 25.819832284513016,
-7.1623974762578208e-15]
Function value: 4022.0748974278363
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 5.977097940686718e-01, 2.581983228451302e+01,
-7.162397476257821e-15])fk: 4022.0748974278326
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, -7.1624e-15] fk:
4022.07489743
Parameter values: [0.59770979406867175, 25.819832284513012,
-6.2181400477737569e-15]
Function value: 4022.0748974278358
Iterations: 2
Function calls: 15
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 5.977097940686718e-01, 2.581983228451301e+01,
-6.218140047773757e-15])fk: 4022.0748974278326
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59771, 25.82, -6.2181e-15] fk:
4022.07489743
Parameter values: [0.59770979406867175, 25.819832284513012,
-6.2175707615098021e-15]
Function value: 4022.0748974278358
Iterations: 1
Function calls: 17
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59770979406867175, 25.819832284513012,
-6.2175707615098021e-15]
Function value: 4022.0748974278326
Iterations: 19
Function calls: 103
Gradient calls: 27
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (4022.07489743 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 50.000000000000007, 0.
])fk: 3283.6853569083055
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 50, 0] fk:
3283.68535691
Parameter values: [0.55883803507177754, 14.891935658047448,
0.096964788813240624]
Function value: 2094.0643024077563
Iterations: 5
Function calls: 14
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.558838035071778, 14.891935658047448,
0.096964788813241])fk: 2593.603677060345
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55884, 14.892, 0.096965] fk:
2593.37336439
Parameter values: [0.56404980866037868, 15.215805615376016,
8.6025863758678867e-06]
Function value: 2564.256192447283
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.640498086603787e-01, 1.521580561537602e+01,
8.602586375867887e-06])fk: 2564.2587961134741
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56405, 15.216, 8.6026e-06] fk:
2564.25621465
Parameter values: [0.56405027101243532, 15.215834691699975,
3.817963537519392e-10]
Function value: 2564.2561998483889
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.640502710124353e-01, 1.521583469169997e+01,
3.817963537519392e-10])fk: 2564.256199963615
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56405, 15.216, 3.818e-10] fk:
2564.25619985
Parameter values: [0.56405027103295591, 15.215834693021678,
8.4724889669120063e-15]
Function value: 2564.2561998483884
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.640502710329559e-01, 1.521583469302168e+01,
8.472488966912006e-15])fk: 2564.2561998483911
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56405, 15.216, 8.4725e-15] fk:
2564.25619985
Parameter values: [0.56405027103295613, 15.215834693021689,
4.2362953561872348e-15]
Function value: 2564.2561998483884
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56405027103295613, 15.215834693021689,
4.2362953561872348e-15]
Function value: 2564.2561998483898
Iterations: 12
Function calls: 50
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (2564.25619985 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 10070.700538052157
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
10070.7005381
Parameter values: [0.44328896880973057, 7.5949067187349248,
0.089402706115765326]
Function value: 8569.3082866106597
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.443288968809731, 7.594906718734925,
0.089402706115765])fk: 9563.6931547272179
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44329, 7.5949, 0.089403] fk:
9560.88558879
Parameter values: [0.44886266803893793, 7.7913920499146769,
2.6060831021125345e-05]
Function value: 9469.1834486221869
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.488626680389379e-01, 7.791392049914677e+00,
2.606083102112534e-05])fk: 9469.2109981340145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7914, 2.6061e-05] fk:
9469.18365237
Parameter values: [0.44886429362930186, 7.791450631037204,
3.7738930188311573e-09]
Function value: 9469.1835165584089
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.488642936293019e-01, 7.791450631037204e+00,
3.773893018831157e-09])fk: 9469.1835205380412
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915, 3.7739e-09] fk:
9469.18351656
Parameter values: [0.44886429386462146, 7.7914506396107885,
2.7518920805169824e-13]
Function value: 9469.1835165584107
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.488642938646215e-01, 7.791450639610789e+00,
2.751892080516982e-13])fk: 9469.1835165587017
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915, 2.7519e-13] fk:
9469.18351656
Parameter values: [0.44886429386463855, 7.7914506396113943,
9.8102507181087694e-18]
Function value: 9469.1835165584089
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.488642938646386e-01, 7.791450639611394e+00,
9.810250718108769e-18])fk: 9469.1835165584089
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44886, 7.7915, 9.8103e-18] fk:
9469.18351656
Parameter values: [0.44886429386463855, 7.7914506396113978,
1.6423258716511926e-19]
Function value: 9469.1835165584089
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44886429386463855, 7.7914506396113978,
1.6423258716511926e-19]
Function value: 9469.1835165584089
Iterations: 12
Function calls: 48
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (9469.18351656 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 12877.233178063123
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
12877.2331781
Parameter values: [0.42677319213886172, 4.5022115469365582,
0.085799167469436152]
Function value: 11585.219239512664
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.426773192138862, 4.502211546936558,
0.085799167469436])fk: 12575.136057284608
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42677, 4.5022, 0.085799] fk:
12570.0944662
Parameter values: [0.43215347877913934, 4.6168577134963824,
3.4210980178227225e-05]
Function value: 12453.587595369785
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.321534787791393e-01, 4.616857713496382e+00,
3.421098017822722e-05])fk: 12453.63606077069
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43215, 4.6169, 3.4211e-05] fk:
12453.5879465
Parameter values: [0.43215562440769484, 4.6169036395288243,
6.8303202907469824e-09]
Function value: 12453.587712455681
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.321556244076948e-01, 4.616903639528824e+00,
6.830320290746982e-09])fk: 12453.587722108561
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169, 6.8303e-09] fk:
12453.5877125
Parameter values: [0.43215562483611564, 4.6169036489310828,
6.815715491200757e-13]
Function value: 12453.587712455692
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.321556248361156e-01, 4.616903648931083e+00,
6.815715491200757e-13])fk: 12453.587712456656
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169, 6.8157e-13] fk:
12453.5877125
Parameter values: [0.43215562483615833, 4.616903648932003,
3.4052999063738939e-17]
Function value: 12453.587712455688
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.321556248361583e-01, 4.616903648932003e+00,
3.405299906373894e-17])fk: 12453.587712455688
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 4.6169, 3.4053e-17] fk:
12453.5877125
Parameter values: [0.43215562483615833, 4.6169036489320021,
2.5560776678768537e-17]
Function value: 12453.587712455688
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43215562483615833, 4.6169036489320021,
2.5560776678768537e-17]
Function value: 12453.587712455688
Iterations: 11
Function calls: 48
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12453.5877125 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 5301.5647869842051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
5301.56478698
Parameter values: [0.56651636944588568, 6.4550090555747408,
0.094381269430123607]
Function value: 4236.4136836932494
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.566516369445886, 6.455009055574741,
0.094381269430124])fk: 5234.8351770324061
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56652, 6.455, 0.094381] fk:
5234.0459237
Parameter values: [0.57175812404617077, 6.6069891876429523,
1.4243714591612817e-05]
Function value: 5181.9393150319211
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.717581240461708e-01, 6.606989187642952e+00,
1.424371459161282e-05])fk: 5181.9472979030415
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607, 1.4244e-05] fk:
5181.9393759
Parameter values: [0.57175891494883324, 6.6070120934232763,
1.0768204273120936e-09]
Function value: 5181.9393353233354
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.717589149488332e-01, 6.607012093423276e+00,
1.076820427312094e-09])fk: 5181.9393359253045
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607, 1.0768e-09] fk:
5181.93933532
Parameter values: [0.57175891500863907, 6.607012095218753,
4.0652047665063613e-14]
Function value: 5181.9393353233345
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.717589150086391e-01, 6.607012095218753e+00,
4.065204766506361e-14])fk: 5181.9393353233572
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607, 4.0652e-14] fk:
5181.93933532
Parameter values: [0.5717589150086414, 6.6070120952188232,
6.5648091891422743e-19]
Function value: 5181.9393353233336
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.717589150086414e-01, 6.607012095218823e+00,
6.564809189142274e-19])fk: 5181.9393353233336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57176, 6.607, 6.5648e-19] fk:
5181.93933532
Parameter values: [0.5717589150086414, 6.6070120952188232,
3.534895718068974e-19]
Function value: 5181.9393353233336
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5717589150086414, 6.6070120952188232,
3.534895718068974e-19]
Function value: 5181.9393353233336
Iterations: 14
Function calls: 66
Gradient calls: 20
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5181.93933532 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 3793.9008961135901
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
3793.90089611
Parameter values: [0.38323421278312542, 2.1084993896476312,
0.095584853914637058]
Function value: 2752.7587283654088
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.383234212783125, 2.108499389647631,
0.095584853914637])fk: 3751.7840526176542
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38323, 2.1085, 0.095585] fk:
3751.29671474
Parameter values: [0.38935989253364617, 2.1684936365305174,
1.2388254367506153e-05]
Function value: 3709.7003528831779
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 3.893598925336462e-01, 2.168493636530517e+00,
1.238825436750615e-05])fk: 3709.705807131571
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685, 1.2388e-05] fk:
3709.70039892
Parameter values: [0.3893606864987762, 2.1685014949834303,
8.0290544039435632e-10]
Function value: 3709.7003682320524
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.893606864987762e-01, 2.168501494983430e+00,
8.029054403943563e-10])fk: 3709.7003685845575
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685, 8.0291e-10] fk:
3709.70036823
Parameter values: [0.38936068655023565, 2.1685014955035444,
2.6023857472622957e-14]
Function value: 3709.7003682320506
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.893606865502356e-01, 2.168501495503544e+00,
2.602385747262296e-14])fk: 3709.7003682320619
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685, 2.6024e-14] fk:
3709.70036823
Parameter values: [0.38936068655023576, 2.1685014955035458,
2.4349748829783768e-14]
Function value: 3709.7003682320501
Iterations: 2
Function calls: 18
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 3.893606865502358e-01, 2.168501495503546e+00,
2.434974882978377e-14])fk: 3709.700368232061
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.38936, 2.1685, 2.435e-14] fk:
3709.70036823
Parameter values: [0.38936068655023576, 2.1685014955035458,
2.4345290299213115e-14]
Function value: 3709.7003682320501
Iterations: 1
Function calls: 16
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.38936068655023576, 2.1685014955035458,
2.4345290299213115e-14]
Function value: 3709.700368232061
Iterations: 13
Function calls: 75
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3709.70036823 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 22405.269647623354
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
22405.2696476
Parameter values: [0.61219482116501422, 21.083089460526882,
0.075691037851614892]
Function value: 21106.420969432336
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.612194821165014, 21.083089460526882,
0.075691037851615])fk: 21576.874687395757
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61219, 21.083, 0.075691] fk:
21562.1015464
Parameter values: [0.61623524642473138, 21.476507910144043,
5.2063548171432257e-05]
Function value: 21393.271695198509
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.162352464247314e-01, 2.147650791014404e+01,
5.206354817143226e-05])fk: 21393.397985219384
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477, 5.2064e-05] fk:
21393.2725084
Parameter values: [0.61623802652030824, 21.47678146855721,
1.7913160379963477e-08]
Function value: 21393.271966446329
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.162380265203082e-01, 2.147678146855721e+01,
1.791316037996348e-08])fk: 21393.272009804772
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477, 1.7913e-08] fk:
21393.2719664
Parameter values: [0.61623802747697609, 21.476781564681822,
3.0825720104414126e-12]
Function value: 21393.271966446391
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.162380274769761e-01, 2.147678156468182e+01,
3.082572010441413e-12])fk: 21393.271966453853
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.61624, 21.477, 3.0826e-12] fk:
21393.2719664
Parameter values: [0.61623802747698642, 21.476781564682835,
2.8899278470360002e-12]
Function value: 21393.271966446391
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.61623802747698642, 21.476781564682835,
2.8899278470360002e-12]
Function value: 21393.271966453387
Iterations: 11
Function calls: 40
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (21393.2719665 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 8044.5851101603221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
8044.58511016
Parameter values: [0.47774603445521929, 7.5970725729342066,
0.09040922394525365]
Function value: 6797.6857112379967
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.477746034455219, 7.597072572934207,
0.090409223945254])fk: 7793.0865619713823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47775, 7.5971, 0.090409] fk:
7790.78698734
Parameter values: [0.48321968229096629, 7.7816920219114873,
2.6651899048114591e-05]
Function value: 7706.618037258565
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.832196822909663e-01, 7.781692021911487e+00,
2.665189904811459e-05])fk: 7706.6435274657133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, 2.6652e-05] fk:
7706.61825036
Parameter values: [0.48322129608384828, 7.7817470352216178,
3.929714312446821e-09]
Function value: 7706.6181083118818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.832212960838483e-01, 7.781747035221618e+00,
3.929714312446821e-09])fk: 7706.618112059833
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, 3.9297e-09] fk:
7706.61810831
Parameter values: [0.48322129632180533, 7.7817470435068827,
2.8982430669210939e-13]
Function value: 7706.6181083118854
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.832212963218053e-01, 7.781747043506883e+00,
2.898243066921094e-13])fk: 7706.6181083121619
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, 2.8982e-13] fk:
7706.61810831
Parameter values: [0.48322129632182292, 7.7817470435074814,
1.0873116671573725e-17]
Function value: 7706.6181083118836
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.832212963218229e-01, 7.781747043507481e+00,
1.087311667157372e-17])fk: 7706.6181083118836
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, 1.0873e-17] fk:
7706.61810831
Parameter values: [0.48322129632182287, 7.7817470435074849,
-6.8264733670736225e-20]
Function value: 7706.6181083118827
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.832212963218229e-01, 7.781747043507485e+00,
-6.826473367073623e-20])fk: 7706.6181083118827
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, -6.8265e-20] fk:
7706.61810831
Parameter values: [0.48322129632182287, 7.781747043507484,
-3.8627898360803415e-20]
Function value: 7706.6181083118818
Iterations: 2
Function calls: 10
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 4.832212963218229e-01, 7.781747043507484e+00,
-3.862789836080341e-20])fk: 7706.6181083118818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48322, 7.7817, -3.8628e-20] fk:
7706.61810831
Parameter values: [0.48322129632182287, 7.781747043507484,
-3.1041462065531998e-20]
Function value: 7706.6181083118818
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.48322129632182287, 7.781747043507484,
-3.1041462065531998e-20]
Function value: 7706.6181083118818
Iterations: 16
Function calls: 67
Gradient calls: 24
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (7706.61810831 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 8036.7257655587882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
8036.72576556
Parameter values: [0.58079684167254964, 10.107773673411915,
0.091325091341539266]
Function value: 6670.9744334558873
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.58079684167255 , 10.107773673411915,
0.091325091341539])fk: 7667.2117314442548
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5808, 10.108, 0.091325] fk:
7665.33038044
Parameter values: [0.58585548840689405, 10.329851970835012,
2.2429838088148897e-05]
Function value: 7588.1928568976973
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.858554884068941e-01, 1.032985197083501e+01,
2.242983808814890e-05])fk: 7588.2122642675977
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33, 2.243e-05] fk:
7588.19300783
Parameter values: [0.58585673093967405, 10.329907168950681,
2.7552903900599629e-09]
Function value: 7588.19290721982
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.858567309396741e-01, 1.032990716895068e+01,
2.755290390059963e-09])fk: 7588.1929095976475
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33, 2.7553e-09] fk:
7588.19290722
Parameter values: [0.58585673109231384, 10.329907175896359,
1.6925704459619096e-13]
Function value: 7588.1929072198191
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.858567310923138e-01, 1.032990717589636e+01,
1.692570445961910e-13])fk: 7588.1929072199655
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58586, 10.33, 1.6926e-13] fk:
7588.19290722
Parameter values: [0.58585673109231384, 10.329907175896359,
1.6917440208839965e-13]
Function value: 7588.1929072198191
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58585673109231384, 10.329907175896359,
1.6917440208839965e-13]
Function value: 7588.1929072199655
Iterations: 12
Function calls: 57
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (7588.19290722 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 50.000000000000007, 0.
])fk: 10605.966500561553
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 50, 0] fk:
10605.9665006
Parameter values: [0.79806347516525777, 24.266562452421326,
0.088961159473204945]
Function value: 9920.1807538522826
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.798063475165258, 24.266562452421326,
0.088961159473205])fk: 10414.087953843482
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79806, 24.267, 0.088961] fk:
10411.0415538
Parameter values: [0.80205561898479016, 24.894226555237655,
2.6061138969419244e-05]
Function value: 10316.117001585855
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 8.020556189847902e-01, 2.489422655523765e+01,
2.606113896941924e-05])fk: 10316.145702143262
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894, 2.6061e-05] fk:
10316.1172053
Parameter values: [0.80205678873372099, 24.89441424026689,
3.8173257655965806e-09]
Function value: 10316.117069524053
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.020567887337210e-01, 2.489441424026689e+01,
3.817325765596581e-09])fk: 10316.117073718036
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894, 3.8173e-09] fk:
10316.1170695
Parameter values: [0.80205678890509835, 24.89441426889341,
2.7950982502112076e-13]
Function value: 10316.117069524051
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.020567889050984e-01, 2.489441426889341e+01,
2.795098250211208e-13])fk: 10316.117069524358
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894, 2.7951e-13] fk:
10316.1170695
Parameter values: [0.8020567889051109, 24.894414268895417,
1.0121400200384869e-17]
Function value: 10316.117069524047
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.020567889051109e-01, 2.489441426889542e+01,
1.012140020038487e-17])fk: 10316.117069524047
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80206, 24.894, 1.0121e-17] fk:
10316.1170695
Parameter values: [0.8020567889051109, 24.894414268895417,
1.2801848002570045e-19]
Function value: 10316.117069524047
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8020567889051109, 24.894414268895417,
1.2801848002570045e-19]
Function value: 10316.117069524047
Iterations: 13
Function calls: 50
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10316.1170695 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 11421.658300851494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
11421.6583009
Parameter values: [0.42478142392641627, 4.2678077861995583,
0.087900096272140765]
Function value: 10292.619763146995
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.424781423926416, 4.267807786199558,
0.087900096272141])fk: 11285.299379635822
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42478, 4.2678, 0.0879] fk:
11281.6391879
Parameter values: [0.430291527113287, 4.389867888380774,
2.821157032353421e-05]
Function value: 11179.189056880075
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.302915271132870e-01, 4.389867888380774e+00,
2.821157032353421e-05])fk: 11179.223113019298
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899, 2.8212e-05] fk:
11179.1892956
Parameter values: [0.4302932958174015, 4.3899074929808037,
4.5295937858058134e-09]
Function value: 11179.189136494901
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.302932958174015e-01, 4.389907492980804e+00,
4.529593785805813e-09])fk: 11179.189141950104
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899, 4.5296e-09] fk:
11179.1891365
Parameter values: [0.43029329610138878, 4.3899074994771574,
3.6390452886450733e-13]
Function value: 11179.189136494906
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.302932961013888e-01, 4.389907499477157e+00,
3.639045288645073e-13])fk: 11179.189136495344
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899, 3.639e-13] fk:
11179.1891365
Parameter values: [0.43029329610141159, 4.389907499477677,
1.4399209761435586e-17]
Function value: 11179.189136494904
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.302932961014116e-01, 4.389907499477677e+00,
1.439920976143559e-17])fk: 11179.189136494904
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43029, 4.3899, 1.4399e-17] fk:
11179.1891365
Parameter values: [0.43029329610141159, 4.389907499477677,
1.2602851151158974e-17]
Function value: 11179.189136494904
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43029329610141159, 4.389907499477677,
1.2602851151158974e-17]
Function value: 11179.189136494904
Iterations: 12
Function calls: 51
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11179.1891365 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 3030.0863375220893
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
3030.08633752
Parameter values: [0.60278860288026359, 7.7679020371482581,
0.096885549725999873]
Function value: 1976.3114856983486
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.602788602880264, 7.767902037148258, 0.096885549726
])fk: 2975.8264956728876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60279, 7.7679, 0.096886] fk:
2975.58400066
Parameter values: [0.60850716689869611, 7.9680928013583516,
7.8987573422120531e-06]
Function value: 2945.7284988801962
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 6.085071668986961e-01, 7.968092801358352e+00,
7.898757342212053e-06])fk: 2945.7309526698564
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60851, 7.9681, 7.8988e-06] fk:
2945.7285176
Parameter values: [0.60850763291090026, 7.9681087978269911,
3.236412143581166e-10]
Function value: 2945.7285051197478
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.085076329109003e-01, 7.968108797826991e+00,
3.236412143581166e-10])fk: 2945.7285052200327
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60851, 7.9681, 3.2364e-10] fk:
2945.72850512
Parameter values: [0.60850763293000043, 7.9681087985228958,
6.6063923543575328e-15]
Function value: 2945.7285051197473
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.085076329300004e-01, 7.968108798522896e+00,
6.606392354357533e-15])fk: 2945.7285051197496
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60851, 7.9681, 6.6064e-15] fk:
2945.72850512
Parameter values: [0.60850763293000065, 7.9681087985229047,
3.3032690615297479e-15]
Function value: 2945.7285051197473
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60850763293000065, 7.9681087985229047,
3.3032690615297479e-15]
Function value: 2945.7285051197482
Iterations: 12
Function calls: 60
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (2945.72850512 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114, 0.
])fk: 8799.1947964824103
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500, 0] fk:
8799.19479648
Parameter values: [-0.00036357396239710099, 9115.5793152974566,
0.099600686036467448]
Function value: -474.89164017477702
Iterations: 13
Function calls: 36
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ -3.635739623971010e-04, 9.115579315297457e+03,
9.960068603646745e-02])fk: 25.093777941842784
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00036357, 9115.6, 0.099601] fk:
25.116228856
Parameter values: [0.00015395500308021962, 9188.4295476605748,
6.9332796707702231e-05]
Function value: 21.81489146207452
Iterations: 5
Function calls: 23
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 1.539550030802196e-04, 9.188429547660575e+03,
6.933279670770223e-05])fk: 21.820406502542934
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00015396, 9188.4, 6.9333e-05] fk:
21.8195185519
Parameter values: [2.7760421450423579e-07, 9190.8375532951741,
1.4393759690893075e-07]
Function value: 21.817752924027477
Iterations: 4
Function calls: 37
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 3 xk: array([ 2.776042145042358e-07, 9.190837553295174e+03,
1.439375969089307e-07])fk: 21.817758201435939
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.776e-07, 9190.8, 1.4394e-07] fk:
21.8177529827
Parameter values: [2.5782420109522843e-10, 9190.8419145465541,
1.3320885531010563e-10]
Function value: 21.817752943620519
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.578242010952284e-10, 9.190841914546554e+03,
1.332088553101056e-10])fk: 21.817752948491407
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.5782e-10, 9190.8, 1.3321e-10] fk:
21.8177529436
Parameter values: [1.1967060274818397e-13, 9190.8419185984403,
6.183911766510392e-14]
Function value: 21.817752943620533
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 1.196706027481840e-13, 9.190841918598440e+03,
6.183911766510392e-14])fk: 21.817752943622796
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.1967e-13, 9190.8, 6.1839e-14] fk:
21.8177529436
Parameter values: [2.796650433383043e-17, 9190.8419186003139,
1.4432542680999099e-17]
Function value: 21.817752943620455
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 2.796650433383043e-17, 9.190841918600314e+03,
1.443254268099910e-17])fk: 21.817752943620455
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.7967e-17, 9190.8, 1.4433e-17] fk:
21.8177529436
Parameter values: [-8.1559163154345962e-21, 9190.8419186003157,
1.2641148202971095e-21]
Function value: 21.817752943620455
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-8.1559163154345962e-21, 9190.8419186003157,
1.2641148202971095e-21]
Function value: 21.817752943620455
Iterations: 27
Function calls: 110
Gradient calls: 34
Hessian calls: 27
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (21.8177529436 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 2785.8942213662008
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
2785.89422137
Parameter values: [0.36909231831243566, 2.281593350271363,
0.096941720208613594]
Function value: 1666.9828950947413
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.369092318312436, 2.281593350271363,
0.096941720208614])fk: 2666.5152413306214
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.36909, 2.2816, 0.096942] fk:
2666.28141445
Parameter values: [0.37538839125102408, 2.3471227318314742,
8.485340790723194e-06]
Function value: 2636.9500077205053
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 3.753883912510241e-01, 2.347122731831474e+00,
8.485340790723194e-06])fk: 2636.952595575031
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37539, 2.3471, 8.4853e-06] fk:
2636.95002932
Parameter values: [0.37538894237103232, 2.3471285281398937,
3.71399715127195e-10]
Function value: 2636.9500149212367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.753889423710323e-01, 2.347128528139894e+00,
3.713997151271950e-10])fk: 2636.950015034191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37539, 2.3471, 3.714e-10] fk:
2636.95001492
Parameter values: [0.37538894239515502, 2.3471285283989265,
8.1294350317398689e-15]
Function value: 2636.9500149212363
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.753889423951550e-01, 2.347128528398926e+00,
8.129435031739869e-15])fk: 2636.9500149212386
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37539, 2.3471, 8.1294e-15] fk:
2636.95001492
Parameter values: [0.3753889423951553, 2.34712852839893,
4.0647598618156094e-15]
Function value: 2636.9500149212363
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.3753889423951553, 2.34712852839893,
4.0647598618156094e-15]
Function value: 2636.9500149212377
Iterations: 11
Function calls: 45
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2636.95001492 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 12396.229978120295
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
12396.2299781
Parameter values: [0.60456948547262668, 15.3580647740889,
0.086961274146280201]
Function value: 11177.967365377224
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.604569485472627, 15.3580647740889 ,
0.08696127414628 ])fk: 12169.466946782803
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60457, 15.358, 0.086961] fk:
12165.2167375
Parameter values: [0.60936563483387673, 15.707581158231303,
3.0500147611689161e-05]
Function value: 12056.345744216049
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 6.093656348338767e-01, 1.570758115823130e+01,
3.050014761168916e-05])fk: 12056.385419496468
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60937, 15.708, 3.05e-05] fk:
12056.3460233
Parameter values: [0.60936731724291393, 15.707705258458507,
5.3504996843002249e-09]
Function value: 12056.34583727459
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.093673172429139e-01, 1.570770525845851e+01,
5.350499684300225e-09])fk: 12056.345844218316
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60937, 15.708, 5.3505e-09] fk:
12056.3458373
Parameter values: [0.60936731753805928, 15.707705280760573,
4.6949719429015961e-13]
Function value: 12056.345837274595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.093673175380593e-01, 1.570770528076057e+01,
4.694971942901596e-13])fk: 12056.345837275205
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.60937, 15.708, 4.695e-13] fk:
12056.3458373
Parameter values: [0.60936731753808526, 15.707705280762491,
2.0816832504364363e-17]
Function value: 12056.345837274595
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60936731753808526, 15.707705280762491,
2.0816832504364363e-17]
Function value: 12056.345837274595
Iterations: 12
Function calls: 47
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (12056.3458373 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 16397.160174027202
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
16397.160174
Parameter values: [0.42002945449299772, 6.6894926457967578,
0.083277229063251967]
Function value: 14951.892549529397
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.420029454492998, 6.689492645796758,
0.083277229063252])fk: 15937.909996139249
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42003, 6.6895, 0.083277] fk:
15930.9187194
Parameter values: [0.42539533833111254, 6.8669196371428329,
3.5978490751615486e-05]
Function value: 15798.946972896229
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.253953383311125e-01, 6.866919637142833e+00,
3.597849075161549e-05])fk: 15799.007009456998
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.8669, 3.5978e-05] fk:
15798.9473612
Parameter values: [0.42539765702236915, 6.8669971036687647,
7.7766904002087652e-09]
Function value: 15798.947102397367
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.253976570223691e-01, 6.866997103668765e+00,
7.776690400208765e-09])fk: 15798.947115346176
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.867, 7.7767e-09] fk:
15798.9471024
Parameter values: [0.42539765752358438, 6.8669971207616163,
8.4121177440331159e-13]
Function value: 15798.947102397382
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.253976575235844e-01, 6.866997120761616e+00,
8.412117744033116e-13])fk: 15798.947102398783
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.867, 8.4121e-13] fk:
15798.9471024
Parameter values: [0.42539765752363851, 6.8669971207634308,
4.5224272499149601e-17]
Function value: 15798.947102397378
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.253976575236385e-01, 6.866997120763431e+00,
4.522427249914960e-17])fk: 15798.947102397378
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4254, 6.867, 4.5224e-17] fk:
15798.9471024
Parameter values: [0.42539765752363856, 6.8669971207634219,
-1.0435268800275158e-19]
Function value: 15798.947102397378
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42539765752363856, 6.8669971207634219,
-1.0435268800275158e-19]
Function value: 15798.947102397378
Iterations: 12
Function calls: 38
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (15798.9471024 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 13131.70464441924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
13131.7046444
Parameter values: [0.51747353067235835, 10.86535851633821,
0.086228227110800068]
Function value: 11860.408477690402
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.517473530672358, 10.86535851633821 ,
0.0862282271108 ])fk: 12850.925391264816
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.51747, 10.865, 0.086228] fk:
12846.1838481
Parameter values: [0.52250474416953285, 11.120232853985479,
3.1725971266625909e-05]
Function value: 12732.447378421219
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.225047441695329e-01, 1.112023285398548e+01,
3.172597126662591e-05])fk: 12732.49097005459
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5225, 11.12, 3.1726e-05] fk:
12732.4476804
Parameter values: [0.52250659557428714, 11.120327655414954,
5.8390916916884177e-09]
Function value: 12732.447479111986
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.225065955742871e-01, 1.112032765541495e+01,
5.839091691688418e-09])fk: 12732.447487116393
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12, 5.8391e-09] fk:
12732.4474791
Parameter values: [0.52250659591503945, 11.120327673239311,
5.3766807004436516e-13]
Function value: 12732.447479112001
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.225065959150395e-01, 1.112032767323931e+01,
5.376680700443652e-13])fk: 12732.447479112738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12, 5.3767e-13] fk:
12732.4474791
Parameter values: [0.52250659591507065, 11.120327673240903,
2.4682217943195698e-17]
Function value: 12732.447479111999
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.225065959150706e-01, 1.112032767324090e+01,
2.468221794319570e-17])fk: 12732.447479111999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52251, 11.12, 2.4682e-17] fk:
12732.4474791
Parameter values: [0.52250659591507065, 11.120327673240903,
2.3139111707799207e-17]
Function value: 12732.447479111999
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52250659591507065, 11.120327673240903,
2.3139111707799207e-17]
Function value: 12732.447479111999
Iterations: 12
Function calls: 52
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (12732.4474791 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 4649.4365893184213
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
4649.43658932
Parameter values: [0.41573378598582428, 4.9650800878484782,
0.095543672862425974]
Function value: 3375.1669324161071
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.415733785985824, 4.965080087848478,
0.095543672862426])fk: 4374.173989838253
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41573, 4.9651, 0.095544] fk:
4373.67751855
Parameter values: [0.42190331451342289, 5.0994914390669512,
1.0803694452312016e-05]
Function value: 4331.6998062136108
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.219033145134229e-01, 5.099491439066951e+00,
1.080369445231202e-05])fk: 4331.7046090213071
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4219, 5.0995, 1.0804e-05] fk:
4331.69984123
Parameter values: [0.42190401217127854, 5.0995068068036211,
6.1101027497353769e-10]
Function value: 4331.6998178869117
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.219040121712785e-01, 5.099506806803621e+00,
6.110102749735377e-10])fk: 4331.6998181578774
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4219, 5.0995, 6.1101e-10] fk:
4331.69981789
Parameter values: [0.4219040121712882, 5.0995068068038378,
6.1086110676232604e-10]
Function value: 4331.6998178869117
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4219040121712882, 5.0995068068038378,
6.1086110676232604e-10]
Function value: 4331.699818157811
Iterations: 10
Function calls: 54
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4331.69981816 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 10685.89559493526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
10685.8955949
Parameter values: [0.52508990380191822, 7.2745679187716652,
0.089087927139577236]
Function value: 9468.8691797834326
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.525089903801918, 7.274567918771665,
0.089087927139577])fk: 10462.915513077873
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52509, 7.2746, 0.089088] fk:
10459.9386797
Parameter values: [0.53034257235150661, 7.446076467538977,
2.5303513901639174e-05]
Function value: 10365.927531577196
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.303425723515066e-01, 7.446076467538977e+00,
2.530351390163917e-05])fk: 10365.955078929146
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461, 2.5304e-05] fk:
10365.9277237
Parameter values: [0.53034406444401205, 7.4461257405819046,
3.5944504390377603e-09]
Function value: 10365.927595622168
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.303440644440121e-01, 7.446125740581905e+00,
3.594450439037760e-09])fk: 10365.927599526267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461, 3.5945e-09] fk:
10365.9275956
Parameter values: [0.53034406465597639, 7.44612574774054,
2.5538826338237956e-13]
Function value: 10365.927595622174
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.303440646559764e-01, 7.446125747740540e+00,
2.553882633823796e-13])fk: 10365.92759562245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461, 2.5539e-13] fk:
10365.9275956
Parameter values: [0.53034406465599127, 7.4461257477410374,
9.0269323382987305e-18]
Function value: 10365.927595622166
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.303440646559913e-01, 7.446125747741037e+00,
9.026932338298730e-18])fk: 10365.927595622166
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53034, 7.4461, 9.0269e-18] fk:
10365.9275956
Parameter values: [0.53034406465599127, 7.4461257477410419,
4.5020073928112078e-18]
Function value: 10365.927595622166
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.53034406465599127, 7.4461257477410419,
4.5020073928112078e-18]
Function value: 10365.927595622166
Iterations: 13
Function calls: 51
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10365.9275956 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 5192.4133261059078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
5192.41332611
Parameter values: [0.59694648788844806, 8.2289408029662088,
0.094620893230677405]
Function value: 4059.6306036448559
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.596946487888448, 8.228940802966209,
0.094620893230677])fk: 5058.1838641630675
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59695, 8.2289, 0.094621] fk:
5057.46049442
Parameter values: [0.60219730348423872, 8.4200113386227535,
1.3543209657963925e-05]
Function value: 5007.4144204166414
Iterations: 4
Function calls: 39
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 6.021973034842387e-01, 8.420011338622754e+00,
1.354320965796393e-05])fk: 5007.4216871118642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6022, 8.42, 1.3543e-05] fk:
5007.41447544
Parameter values: [0.60219805349795452, 8.4200385481266853,
9.8031906317335034e-10]
Function value: 5007.4144387611823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.021980534979545e-01, 8.420038548126685e+00,
9.803190631733503e-10])fk: 5007.4144392858507
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6022, 8.42, 9.8032e-10] fk:
5007.41443876
Parameter values: [0.60219805355235367, 8.4200385501812764,
3.5108098673936534e-14]
Function value: 5007.4144387611814
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.021980535523537e-01, 8.420038550181276e+00,
3.510809867393653e-14])fk: 5007.4144387612005
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6022, 8.42, 3.5108e-14] fk:
5007.41443876
Parameter values: [0.60219805355235556, 8.4200385501813582,
8.1453399488321103e-19]
Function value: 5007.4144387611814
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.60219805355235556, 8.4200385501813582,
8.1453399488321103e-19]
Function value: 5007.4144387611814
Iterations: 12
Function calls: 59
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5007.41443876 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 44841.325604612859
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
44841.3256046
Parameter values: [0.4476563025904135, 11.167184461685187,
0.049912803567417341]
Function value: 41911.702000592762
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.447656302590414, 11.167184461685187,
0.049912803567417])fk: 42786.265638268953
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44766, 11.167, 0.049913] fk:
42723.5474571
Parameter values: [0.45072251578875044, 11.342198868897118,
7.2093054285845827e-05]
Function value: 42536.626186239293
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.507225157887504e-01, 1.134219886889712e+01,
7.209305428584583e-05])fk: 42536.986760395594
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45072, 11.342, 7.2093e-05] fk:
42536.6277455
Parameter values: [0.45072694760131748, 11.342453366074604,
5.2123655596067167e-08]
Function value: 42536.626706731688
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 4.507269476013175e-01, 1.134245336607460e+01,
5.212365559606717e-08])fk: 42536.626967052369
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45073, 11.342, 5.2124e-08] fk:
42536.6267067
Parameter values: [0.45072695080669917, 11.342453550145372,
1.8849713426678346e-11]
Function value: 42536.626706732248
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.507269508066992e-01, 1.134245355014537e+01,
1.884971342667835e-11])fk: 42536.626706826391
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45073, 11.342, 1.885e-11] fk:
42536.6267067
Parameter values: [0.45072695080785835, 11.342453550211939,
3.4080194953444094e-15]
Function value: 42536.626706732248
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45072695080785835, 11.342453550211939,
3.4080194953444094e-15]
Function value: 42536.626706732262
Iterations: 12
Function calls: 37
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (42536.6267067 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 36148.358718026713
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
36148.358718
Parameter values: [0.45822755488125733, 11.924544694759661,
0.06026522293670375]
Function value: 33652.479019127721
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.458227554881257, 11.924544694759661,
0.060265222936704])fk: 34573.536393714225
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45823, 11.925, 0.060265] fk:
34534.065081
Parameter values: [0.46191491986319944, 12.13607484360554,
6.8065083413474417e-05]
Function value: 34334.484021842167
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.619149198631994e-01, 1.213607484360554e+01,
6.806508341347442e-05])fk: 34334.754013648133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46191, 12.136, 6.8065e-05] fk:
34334.4854117
Parameter values: [0.46191908667993659, 12.136315623777385,
3.8472374143052736e-08]
Function value: 34334.484485651439
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 4.619190866799366e-01, 1.213631562377739e+01,
3.847237414305274e-08])fk: 34334.484637996538
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46192, 12.136, 3.8472e-08] fk:
34334.4844857
Parameter values: [0.46191908903580892, 12.136315759912957,
1.087593310115857e-11]
Function value: 34334.484485651737
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.619190890358089e-01, 1.213631575991296e+01,
1.087593310115857e-11])fk: 34334.484485694804
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46192, 12.136, 1.0876e-11] fk:
34334.4844857
Parameter values: [0.46191908903597545, 12.136315759922578,
8.1573343311414e-12]
Function value: 34334.484485651737
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46191908903597545, 12.136315759922578,
8.1573343311414e-12]
Function value: 34334.484485684043
Iterations: 12
Function calls: 39
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (34334.4844857 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7, 0. , 0. ])
fk: 24069.884505342128
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0, 0] fk:
24069.8845053
Parameter values: [0.68095991401164557, 18.00376458610517,
0.073508401005128399]
Function value: 22611.218929002007
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.680959914011646, 18.00376458610517 ,
0.073508401005128])fk: 23576.128688136752
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.68096, 18.004, 0.073508] fk:
23558.5835677
Parameter values: [0.6845974863216443, 18.326427594196215,
5.5137320092022723e-05]
Function value: 23381.798476343738
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.845974863216443e-01, 1.832642759419621e+01,
5.513732009202272e-05])fk: 23381.944239908684
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6846, 18.326, 5.5137e-05] fk:
23381.7993884
Parameter values: [0.68460021580380737, 18.326672418032867,
2.0687233303430313e-08]
Function value: 23381.798780584275
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.846002158038074e-01, 1.832667241803287e+01,
2.068723330343031e-08])fk: 23381.798835159851
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6846, 18.327, 2.0687e-08] fk:
23381.7987806
Parameter values: [0.68460021682808503, 18.326672511972653,
3.8817334592158077e-12]
Function value: 23381.79878058434
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.846002168280850e-01, 1.832667251197265e+01,
3.881733459215808e-12])fk: 23381.798780594581
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6846, 18.327, 3.8817e-12] fk:
23381.7987806
Parameter values: [0.68460021682827732, 18.326672511989919,
3.6512929804090398e-16]
Function value: 23381.79878058434
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.68460021682827732, 18.326672511989919,
3.6512929804090398e-16]
Function value: 23381.79878058434
Iterations: 11
Function calls: 35
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (23381.7987806 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 7439.6317790309622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
7439.63177903
Parameter values: [0.47347131189224279, 3.5896080414628457,
0.090706524718608003]
Function value: 6373.1593157861489
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.473471311892243, 3.589608041462846,
0.090706524718608])fk: 7368.8408816458568
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47347, 3.5896, 0.090707] fk:
7366.68166458
Parameter values: [0.47878634079304255, 3.6748231525094979,
2.6577454165083864e-05]
Function value: 7284.7840652030227
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.787863407930426e-01, 3.674823152509498e+00,
2.657745416508386e-05])fk: 7284.8086942582486
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748, 2.6577e-05] fk:
7284.78427711
Parameter values: [0.47878789796212978, 3.674848344146358,
3.902628379090316e-09]
Function value: 7284.7841358599153
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.787878979621298e-01, 3.674848344146358e+00,
3.902628379090316e-09])fk: 7284.7841394660663
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748, 3.9026e-09] fk:
7284.78413586
Parameter values: [0.47878789819084999, 3.6748483479252303,
2.8600913454244825e-13]
Function value: 7284.784135859918
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.787878981908500e-01, 3.674848347925230e+00,
2.860091345424483e-13])fk: 7284.7841358601827
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748, 2.8601e-13] fk:
7284.78413586
Parameter values: [0.47878789819086681, 3.6748483479254985,
1.0446213679725207e-17]
Function value: 7284.7841358599171
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.787878981908668e-01, 3.674848347925499e+00,
1.044621367972521e-17])fk: 7284.7841358599171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47879, 3.6748, 1.0446e-17] fk:
7284.78413586
Parameter values: [0.47878789819086681, 3.674848347925499,
5.2826951369113065e-18]
Function value: 7284.7841358599171
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47878789819086681, 3.674848347925499,
5.2826951369113065e-18]
Function value: 7284.7841358599171
Iterations: 11
Function calls: 46
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7284.78413586 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 16299.20115909464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
16299.2011591
Parameter values: [0.37744315285284114, 3.9862389039263211,
0.082925313465972872]
Function value: 14863.013266171063
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.377443152852841, 3.986238903926321,
0.082925313465973])fk: 15848.436020159297
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.37744, 3.9862, 0.082925] fk:
15841.1473972
Parameter values: [0.38289907154784447, 4.0930716866379653,
3.775738241548678e-05]
Function value: 15707.156718282284
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 3.828990715478445e-01, 4.093071686637965e+00,
3.775738241548678e-05])fk: 15707.221045267201
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3829, 4.0931, 3.7757e-05] fk:
15707.157146
Parameter values: [0.38290155627123074, 4.0931208196672184,
8.5999861559903946e-09]
Function value: 15707.156860909226
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.829015562712307e-01, 4.093120819667218e+00,
8.599986155990395e-09])fk: 15707.156875528475
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3829, 4.0931, 8.6e-09] fk:
15707.1568609
Parameter values: [0.38290155683723115, 4.0931208310795775,
9.799687259964812e-13]
Function value: 15707.156860909234
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.829015568372311e-01, 4.093120831079577e+00,
9.799687259964812e-13])fk: 15707.1568609109
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3829, 4.0931, 9.7997e-13] fk:
15707.1568609
Parameter values: [0.3829015568372352, 4.0931208310796574,
9.1872417292187626e-13]
Function value: 15707.156860909234
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.3829015568372352, 4.0931208310796574,
9.1872417292187626e-13]
Function value: 15707.156860910796
Iterations: 11
Function calls: 49
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (15707.1568609 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 42960.274055280024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
42960.2740553
Parameter values: [0.41442796054872821, 10.501340946938084,
0.052287948052960463]
Function value: 40944.922788745425
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.414427960548728, 10.501340946938084,
0.05228794805296 ])fk: 41831.100793695579
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41443, 10.501, 0.052288] fk:
41774.1897962
Parameter values: [0.41776103921419544, 10.690389084590629,
6.8980181717896339e-05]
Function value: 41581.98487513775
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.177610392141954e-01, 1.069038908459063e+01,
6.898018171789634e-05])fk: 41582.313517912546
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41776, 10.69, 6.898e-05] fk:
41581.9863026
Parameter values: [0.41776543908432057, 10.69064030279325,
4.5557820174211641e-08]
Function value: 41581.985351592804
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 4.177654390843206e-01, 1.069064030279325e+01,
4.555782017421164e-08])fk: 41581.985568329583
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41777, 10.691, 4.5558e-08] fk:
41581.9853516
Parameter values: [0.41776544199099053, 10.690640470686041,
1.5065122241559584e-11]
Function value: 41581.985351593226
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.177654419909905e-01, 1.069064047068604e+01,
1.506512224155958e-11])fk: 41581.985351664895
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41777, 10.691, 1.5065e-11] fk:
41581.9853516
Parameter values: [0.41776544199195204, 10.690640470740936,
2.4879932358807693e-15]
Function value: 41581.985351593219
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.177654419919520e-01, 1.069064047074094e+01,
2.487993235880769e-15])fk: 41581.985351593234
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41777, 10.691, 2.488e-15] fk:
41581.9853516
Parameter values: [0.41776544199195209, 10.690640470740943,
1.2439639249470255e-15]
Function value: 41581.985351593219
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.41776544199195209, 10.690640470740943,
1.2439639249470255e-15]
Function value: 41581.985351593226
Iterations: 13
Function calls: 44
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (41581.9853516 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 5.000000000000001e+02,
0.000000000000000e+00])fk: 40740.731664440107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 500, 0] fk:
40740.7316644
Parameter values: [0.17354596032472031, 1739.2519445027424,
0.092779708804508393]
Function value: 1183.7796618532077
Iterations: 8
Function calls: 31
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 1.735459603247203e-01, 1.739251944502742e+03,
9.277970880450839e-02])fk: 1681.1730316058231
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.17355, 1739.3, 0.09278] fk:
1679.86971648
Parameter values: [0.1804329626820016, 1750.0799978182604,
6.7188806099584917e-05]
Function value: 1614.8063219351725
Iterations: 4
Function calls: 23
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 1.804329626820016e-01, 1.750079997818260e+03,
6.718880609958492e-05])fk: 1614.8543827761177
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18043, 1750.1, 6.7189e-05] fk:
1614.80767624
Parameter values: [0.18043794848925723, 1750.0879568011796,
2.4387554914327673e-08]
Function value: 1614.8067736964531
Iterations: 2
Function calls: 25
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 1.804379484892572e-01, 1.750087956801180e+03,
2.438755491432767e-08])fk: 1614.8067909771448
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1, 2.4388e-08] fk:
1614.8067737
Parameter values: [0.1804379502967853, 1750.0879597750773,
4.4449979900875742e-12]
Function value: 1614.8067736965725
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.804379502967853e-01, 1.750087959775077e+03,
4.444997990087574e-12])fk: 1614.806773699722
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1, 4.445e-12] fk:
1614.8067737
Parameter values: [0.18043795029711529, 1750.0879597756045,
4.033853370105608e-16]
Function value: 1614.8067736965716
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.804379502971153e-01, 1.750087959775605e+03,
4.033853370105608e-16])fk: 1614.8067736965718
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.18044, 1750.1, 4.0339e-16] fk:
1614.8067737
Parameter values: [0.18043795029711529, 1750.0879597756045,
3.5297390796488424e-16]
Function value: 1614.8067736965716
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.18043795029711529, 1750.0879597756045,
3.5297390796488424e-16]
Function value: 1614.8067736965718
Iterations: 18
Function calls: 96
Gradient calls: 24
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (1614.8067737 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 2078.421494703497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
2078.4214947
Parameter values: [0.43192706218640003, 3.5516694956002435,
0.097848781488834302]
Function value: 1012.8650318521793
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.4319270621864 , 3.551669495600243,
0.097848781488834])fk: 2012.6336447980402
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43193, 3.5517, 0.097849] fk:
2012.51795127
Parameter values: [0.4380403526215827, 3.6483653223158909,
5.6103924796825112e-06]
Function value: 1991.6391277491102
Iterations: 4
Function calls: 38
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.380403526215827e-01, 3.648365322315891e+00,
5.610392479682511e-06])fk: 1991.6403315194755
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 3.6484, 5.6104e-06] fk:
1991.63913719
Parameter values: [0.43804070233123726, 3.6483708823091749,
1.6741476693091787e-10]
Function value: 1991.6391308969548
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.380407023312373e-01, 3.648370882309175e+00,
1.674147669309179e-10])fk: 1991.6391309327817
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43804, 3.6484, 1.6741e-10] fk:
1991.6391309
Parameter values: [0.43804070233123982, 3.6483708823092167,
1.6737389477127406e-10]
Function value: 1991.6391308969548
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43804070233123982, 3.6483708823092167,
1.6737389477127406e-10]
Function value: 1991.6391309327728
Iterations: 10
Function calls: 65
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (1991.63913093 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 7079.3195445170923
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
7079.31954452
Parameter values: [0.41943583206191959, 4.754845162650021,
0.092007556450801692]
Function value: 5987.1764790368843
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.41943583206192 , 4.754845162650021,
0.092007556450802])fk: 6983.9825213425283
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.41944, 4.7548, 0.092008] fk:
6982.3855425
Parameter values: [0.4252173761071445, 4.8934089380680081,
2.0863988485463103e-05]
Function value: 6910.6379373493301
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.252173761071445e-01, 4.893408938068008e+00,
2.086398848546310e-05])fk: 6910.6545692437467
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, 2.0864e-05] fk:
6910.63806794
Parameter values: [0.42521868726521117, 4.8934407077298347,
2.3667475968752586e-09]
Function value: 6910.6379808898055
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.252186872652112e-01, 4.893440707729835e+00,
2.366747596875259e-09])fk: 6910.6379827715382
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, 2.3667e-09] fk:
6910.63798089
Parameter values: [0.42521868735817125, 4.8934407100317427,
8.8760034370830578e-10]
Function value: 6910.6379808898046
Iterations: 4
Function calls: 49
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 4 xk: array([ 4.252186873581713e-01, 4.893440710031743e+00,
8.876003437083058e-10])fk: 6910.6379815955097
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, 8.876e-10] fk:
6910.63798089
Parameter values: [0.42521868740000685, 4.8934407110602676,
2.2193996437506557e-10]
Function value: 6910.6379808898064
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.252186874000068e-01, 4.893440711060268e+00,
2.219399643750656e-10])fk: 6910.6379810662638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, 2.2194e-10] fk:
6910.63798089
Parameter values: [0.42521868740109642, 4.8934407110871314,
2.0460309165036877e-10]
Function value: 6910.6379808898055
Iterations: 2
Function calls: 31
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.252186874010964e-01, 4.893440711087131e+00,
2.046030916503688e-10])fk: 6910.6379810524795
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, 2.046e-10] fk:
6910.63798089
Parameter values: [0.42521868741596985, 4.8934407114547041,
-3.2057394955173111e-11]
Function value: 6910.6379808898064
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 7 xk: array([ 4.252186874159699e-01, 4.893440711454704e+00,
-3.205739495517311e-11])fk: 6910.6379808643187
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42522, 4.8934, -3.2057e-11] fk:
6910.63798089
Parameter values: [0.42521868741868069, 4.8934407115239793,
-7.5194085727067202e-11]
Function value: 6910.6379808898064
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42521868741868069, 4.8934407115239793,
-7.5194085727067202e-11]
Function value: 6910.6379808300217
Iterations: 18
Function calls: 130
Gradient calls: 26
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (6910.63798083 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 8072.3118890496171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
8072.31188905
Parameter values: [0.43773697265550082, 5.1629462587521795,
0.091530934232913641]
Function value: 6878.4583088297686
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.437736972655501, 5.162946258752179,
0.091530934232914])fk: 7874.8720550814069
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43774, 5.1629, 0.091531] fk:
7873.07892821
Parameter values: [0.44341686778212741, 5.3072814772573782,
2.0672032286676291e-05]
Function value: 7797.5430899531857
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.434168677821274e-01, 5.307281477257378e+00,
2.067203228667629e-05])fk: 7797.5605544999917
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073, 2.0672e-05] fk:
7797.54321815
Parameter values: [0.44341815094273174, 5.3073144839749391,
2.3287250228909353e-09]
Function value: 7797.5431326960806
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.434181509427317e-01, 5.307314483974939e+00,
2.328725022890935e-09])fk: 7797.5431346586647
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073, 2.3287e-09] fk:
7797.5431327
Parameter values: [0.44341815108725186, 5.3073144877707428,
1.3162747198850082e-13]
Function value: 7797.5431326960834
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.434181510872519e-01, 5.307314487770743e+00,
1.316274719885008e-13])fk: 7797.5431326961943
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073, 1.3163e-13] fk:
7797.5431327
Parameter values: [0.44341815108726002, 5.3073144877709488,
3.9340132434332793e-18]
Function value: 7797.5431326960806
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.434181510872600e-01, 5.307314487770949e+00,
3.934013243433279e-18])fk: 7797.5431326960806
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44342, 5.3073, 3.934e-18] fk:
7797.5431327
Parameter values: [0.44341815108726002, 5.3073144877709488,
1.9447620602925376e-18]
Function value: 7797.5431326960806
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44341815108726002, 5.3073144877709488,
1.9447620602925376e-18]
Function value: 7797.5431326960806
Iterations: 11
Function calls: 47
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (7797.5431327 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 500.000000000000114, 0.
])fk: 14357.953103967617
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 500, 0] fk:
14357.953104
Parameter values: [0.23923974478147067, 2128.649412713833,
0.096453535145729713]
Function value: 259.49536423043651
Iterations: 6
Function calls: 22
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 2.392397447814707e-01, 2.128649412713833e+03,
9.645353514572971e-02])fk: 758.86649358230784
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23924, 2128.6, 0.096454] fk:
758.552058258
Parameter values: [0.24483857582282817, 2144.100654216636,
3.7046599272031349e-05]
Function value: 725.01659674211191
Iterations: 5
Function calls: 34
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 2.448385758228282e-01, 2.144100654216636e+03,
3.704659927203135e-05])fk: 725.02959794328899
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.24484, 2144.1, 3.7047e-05] fk:
725.017008477
Parameter values: [0.24484072263154819, 2144.1066808989794,
7.1309069252890401e-09]
Function value: 725.01673403999791
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.448407226315482e-01, 2.144106680898979e+03,
7.130906925289040e-09])fk: 725.01673651610372
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.24484, 2144.1, 7.1309e-09] fk:
725.01673404
Parameter values: [0.24484072304325386, 2144.1066820956953,
6.8885986902113357e-13]
Function value: 725.01673404000803
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.448407230432539e-01, 2.144106682095695e+03,
6.888598690211336e-13])fk: 725.01673404024723
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.24484, 2144.1, 6.8886e-13] fk:
725.01673404
Parameter values: [0.24484072304329371, 2144.1066820958072,
3.3302709752948756e-17]
Function value: 725.01673404000803
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.24484072304329371, 2144.1066820958072,
3.3302709752948756e-17]
Function value: 725.01673404000803
Iterations: 14
Function calls: 65
Gradient calls: 19
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (725.01673404 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 1940.1941336102423
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
1940.19413361
Parameter values: [0.53788607691387891, 9.4225309555951551,
0.097901188630112421]
Function value: 814.15943348692554
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.537886076913879, 9.422530955595155,
0.097901188630112])fk: 1813.939183028607
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53789, 9.4225, 0.097901] fk:
1813.8290578
Parameter values: [0.54336816857126413, 9.6424944954694229,
5.9458573281191118e-06]
Function value: 1793.4497613200363
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.433681685712641e-01, 9.642494495469423e+00,
5.945857328119112e-06])fk: 1793.4510057080108
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425, 5.9459e-06] fk:
1793.44977193
Parameter values: [0.54336850150362836, 9.6425080077904095,
1.8062903756712646e-10]
Function value: 1793.449764855573
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.433685015036284e-01, 9.642508007790410e+00,
1.806290375671265e-10])fk: 1793.4497648932688
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425, 1.8063e-10] fk:
1793.44976486
Parameter values: [0.5433685015061569, 9.6425080078954881,
1.3547239962429373e-10]
Function value: 1793.4497648555723
Iterations: 2
Function calls: 28
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 5.433685015061569e-01, 9.642508007895488e+00,
1.354723996242937e-10])fk: 1793.4497648838444
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425, 1.3547e-10] fk:
1793.44976486
Parameter values: [0.54336850150900151, 9.6425080080127863,
8.4670721401862449e-11]
Function value: 1793.4497648555725
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.433685015090015e-01, 9.642508008012786e+00,
8.467072140186245e-11])fk: 1793.4497648732427
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425, 8.4671e-11] fk:
1793.44976486
Parameter values: [0.5433685015112536, 9.6425080081055707,
4.4452189629429021e-11]
Function value: 1793.4497648555723
Iterations: 2
Function calls: 26
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 5.433685015112536e-01, 9.642508008105571e+00,
4.445218962942902e-11])fk: 1793.4497648648492
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54337, 9.6425, 4.4452e-11] fk:
1793.44976486
Parameter values: [0.5433685015112536, 9.6425080081055707,
4.4451989778283902e-11]
Function value: 1793.4497648555723
Iterations: 1
Function calls: 22
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.5433685015112536, 9.6425080081055707,
4.4451989778283902e-11]
Function value: 1793.4497648648492
Iterations: 16
Function calls: 121
Gradient calls: 23
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1793.44976486 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 5970.1619642240858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
5970.16196422
Parameter values: [0.42367989008905921, 4.8528348547090872,
0.093532719469500272]
Function value: 4634.6423390670616
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.423679890089059, 4.852834854709087,
0.0935327194695 ])fk: 5632.5510531940527
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42368, 4.8528, 0.093533] fk:
5631.50541026
Parameter values: [0.42960349200717202, 4.9788193761409394,
1.7321943162723593e-05]
Function value: 5572.2228314417844
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.296034920071720e-01, 4.978819376140939e+00,
1.732194316272359e-05])fk: 5572.2340040233894
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4296, 4.9788, 1.7322e-05] fk:
5572.22292146
Parameter values: [0.42960458913297039, 4.9788429596572801,
1.6042794622725442e-09]
Function value: 5572.2228614523146
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.296045891329704e-01, 4.978842959657280e+00,
1.604279462272544e-09])fk: 5572.2228624842883
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4296, 4.9788, 1.6043e-09] fk:
5572.22286145
Parameter values: [0.42960458923458467, 4.9788429618882404,
7.4307700369395717e-14]
Function value: 5572.2228614523156
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.296045892345847e-01, 4.978842961888240e+00,
7.430770036939572e-14])fk: 5572.2228614523638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4296, 4.9788, 7.4308e-14] fk:
5572.22286145
Parameter values: [0.42960458923458933, 4.9788429618883425,
1.7268391429293565e-18]
Function value: 5572.2228614523156
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.42960458923458933, 4.9788429618883425,
1.7268391429293565e-18]
Function value: 5572.2228614523156
Iterations: 12
Function calls: 46
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5572.22286145 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 3290.9784875968999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
3290.9784876
Parameter values: [0.47266729186312501, 8.1095982188195492,
0.096580066166516723]
Function value: 1945.6865144836868
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.472667291863125, 8.109598218819549,
0.096580066166517])fk: 2945.1017171124167
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47267, 8.1096, 0.09658] fk:
2944.80931843
Parameter values: [0.47853476578605675, 8.309601114550162,
9.5787986011243461e-06]
Function value: 2912.1644836553778
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.785347657860567e-01, 8.309601114550162e+00,
9.578798601124346e-06])fk: 2912.1677503657816
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47853, 8.3096, 9.5788e-06] fk:
2912.16451118
Parameter values: [0.47853534774633871, 8.3096211776650399,
4.7506566577796183e-10]
Function value: 2912.1644928316268
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.785353477463387e-01, 8.309621177665040e+00,
4.750656657779618e-10])fk: 2912.1644929931858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47854, 8.3096, 4.7507e-10] fk:
2912.16449283
Parameter values: [0.47853534777520179, 8.3096211786827574,
1.1782294660594273e-14]
Function value: 2912.1644928316259
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.785353477752018e-01, 8.309621178682757e+00,
1.178229466059427e-14])fk: 2912.16449283163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47854, 8.3096, 1.1782e-14] fk:
2912.16449283
Parameter values: [0.47853534777520218, 8.3096211786827734,
5.8912354448404962e-15]
Function value: 2912.1644928316259
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47853534777520218, 8.3096211786827734,
5.8912354448404962e-15]
Function value: 2912.1644928316277
Iterations: 13
Function calls: 49
Gradient calls: 18
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (2912.16449283 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 6933.868194982876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
6933.86819498
Parameter values: [0.5462835733396153, 18.782868138721824,
0.092532875070676507]
Function value: 5635.760951317503
Iterations: 5
Function calls: 14
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.546283573339615, 18.782868138721824,
0.092532875070677])fk: 6132.9730535819972
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54628, 18.783, 0.092533] fk:
6131.57910471
Parameter values: [0.55122668274034603, 19.174102405739287,
2.1029830579998853e-05]
Function value: 6064.0721935562506
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.512266827403460e-01, 1.917410240573929e+01,
2.102983057999885e-05])fk: 6064.087852568091
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55123, 19.174, 2.103e-05] fk:
6064.07232623
Parameter values: [0.5512278062781345, 19.174192325147757,
2.3900252971957982e-09]
Function value: 6064.0722377916809
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.512278062781345e-01, 1.917419232514776e+01,
2.390025297195798e-09])fk: 6064.0722395662897
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55123, 19.174, 2.39e-09] fk:
6064.07223779
Parameter values: [0.55122780640583002, 19.174192335596121,
1.3582431567045423e-13]
Function value: 6064.0722377916827
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.512278064058300e-01, 1.917419233559612e+01,
1.358243156704542e-13])fk: 6064.0722377917837
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55123, 19.174, 1.3582e-13] fk:
6064.07223779
Parameter values: [0.55122780640583757, 19.174192335596718,
3.8293482765976919e-18]
Function value: 6064.0722377916818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.512278064058376e-01, 1.917419233559672e+01,
3.829348276597692e-18])fk: 6064.0722377916818
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.55123, 19.174, 3.8293e-18] fk:
6064.07223779
Parameter values: [0.55122780640583757, 19.174192335596718,
3.3495592496219975e-18]
Function value: 6064.0722377916818
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.55122780640583757, 19.174192335596718,
3.3495592496219975e-18]
Function value: 6064.0722377916818
Iterations: 13
Function calls: 55
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (6064.07223779 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 12331.48888232685
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
12331.4888823
Parameter values: [0.48631437744058015, 11.578888454566991,
0.086534400733646516]
Function value: 10952.850689386123
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.48631437744058 , 11.578888454566991,
0.086534400733647])fk: 11943.784571206023
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48631, 11.579, 0.086534] fk:
11939.2515121
Parameter values: [0.49143668988397488, 11.851358698826278,
3.2712372545861227e-05]
Function value: 11827.543853741219
Iterations: 4
Function calls: 51
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.914366898839749e-01, 1.185135869882628e+01,
3.271237254586123e-05])fk: 11827.587795901263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851, 3.2712e-05] fk:
11827.5441748
Parameter values: [0.49143862680311473, 11.85146254683324,
6.1806173365841401e-09]
Function value: 11827.543960791554
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.914386268031147e-01, 1.185146254683324e+01,
6.180617336584140e-09])fk: 11827.543969073682
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851, 6.1806e-09] fk:
11827.5439608
Parameter values: [0.49143862716902798, 11.851462566903781,
5.8484836793822759e-13]
Function value: 11827.543960791565
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.914386271690280e-01, 1.185146256690378e+01,
5.848483679382276e-13])fk: 11827.543960792349
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851, 5.8485e-13] fk:
11827.5439608
Parameter values: [0.49143862716906261, 11.851462566905635,
2.7420250802066352e-17]
Function value: 11827.543960791563
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.914386271690626e-01, 1.185146256690564e+01,
2.742025080206635e-17])fk: 11827.543960791563
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.49144, 11.851, 2.742e-17] fk:
11827.5439608
Parameter values: [0.49143862716906261, 11.851462566905635,
2.0527000921650544e-17]
Function value: 11827.543960791563
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.49143862716906261, 11.851462566905635,
2.0527000921650544e-17]
Function value: 11827.543960791563
Iterations: 12
Function calls: 74
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (11827.5439608 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 12954.017663935163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
12954.0176639
Parameter values: [0.56317463991875027, 15.099397322114511,
0.085107881086524395]
Function value: 11515.4238810801
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.56317463991875 , 15.099397322114511,
0.085107881086524])fk: 12504.335120793445
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56317, 15.099, 0.085108] fk:
12498.7907407
Parameter values: [0.56774858486378654, 15.411523976852894,
3.7958214887824635e-05]
Function value: 12377.914490592831
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.677485848637865e-01, 1.541152397685289e+01,
3.795821488782463e-05])fk: 12377.970874335209
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412, 3.7958e-05] fk:
12377.9149228
Parameter values: [0.56775062524214659, 15.411664651059505,
8.4678280259969018e-09]
Function value: 12377.91463473972
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.677506252421466e-01, 1.541166465105951e+01,
8.467828025996902e-09])fk: 12377.91464728581
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412, 8.4678e-09] fk:
12377.9146347
Parameter values: [0.5677506256973438, 15.411664683091582,
9.4489405400914888e-13]
Function value: 12377.914634739736
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.677506256973438e-01, 1.541166468309158e+01,
9.448940540091489e-13])fk: 12377.914634741137
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412, 9.4489e-13] fk:
12377.9146347
Parameter values: [0.56775062569739454, 15.411664683095076,
5.2322736838200063e-17]
Function value: 12377.914634739735
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.677506256973945e-01, 1.541166468309508e+01,
5.232273683820006e-17])fk: 12377.914634739735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.56775, 15.412, 5.2323e-17] fk:
12377.9146347
Parameter values: [0.56775062569739454, 15.411664683095076,
3.9240016223049585e-17]
Function value: 12377.914634739735
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.56775062569739454, 15.411664683095076,
3.9240016223049585e-17]
Function value: 12377.914634739735
Iterations: 13
Function calls: 51
Gradient calls: 19
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (12377.9146347 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 7816.8703095363035
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
7816.87030954
Parameter values: [0.5915069578345874, 7.7744555260319652,
0.090508211625159304]
Function value: 6740.4435901136003
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.591506957834587, 7.774455526031965,
0.090508211625159])fk: 7735.9388877859619
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59151, 7.7745, 0.090508] fk:
7733.68653662
Parameter values: [0.5961941461973066, 7.9369055307642098,
2.6460357513392548e-05]
Function value: 7650.2698924984534
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.961941461973066e-01, 7.936905530764210e+00,
2.646035751339255e-05])fk: 7650.2949380947848
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59619, 7.9369, 2.646e-05] fk:
7650.27010254
Parameter values: [0.59619551669614834, 7.9369535530724038,
3.8686494958964617e-09]
Function value: 7650.2699625339756
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.961955166961483e-01, 7.936953553072404e+00,
3.868649495896462e-09])fk: 7650.2699661855395
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5962, 7.937, 3.8686e-09] fk:
7650.26996253
Parameter values: [0.59619551689653305, 7.9369535602485799,
2.8285851775339319e-13]
Function value: 7650.2699625339783
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.961955168965331e-01, 7.936953560248580e+00,
2.828585177533932e-13])fk: 7650.2699625342457
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5962, 7.937, 2.8286e-13] fk:
7650.26996253
Parameter values: [0.59619551689653671, 7.9369535602487069,
2.1214641334052027e-13]
Function value: 7650.2699625339783
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59619551689653671, 7.9369535602487069,
2.1214641334052027e-13]
Function value: 7650.2699625341784
Iterations: 12
Function calls: 48
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7650.26996253 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 9714.3118966004258
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
9714.3118966
Parameter values: [0.46930726347371243, 5.0037086060931415,
0.08899160069372708]
Function value: 8639.9661710764194
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.469307263473712, 5.003708606093141,
0.088991600693727])fk: 9633.9069283121007
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46931, 5.0037, 0.088992] fk:
9630.87730693
Parameter values: [0.474738015355534, 5.1370684623938594,
2.787820764482731e-05]
Function value: 9536.1894880755572
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.747380153555340e-01, 5.137068462393859e+00,
2.787820764482731e-05])fk: 9536.2200998002809
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371, 2.7878e-05] fk:
9536.18972123
Parameter values: [0.47473971685617894, 5.1371106956419119,
4.3685354454387566e-09]
Function value: 9536.1895658193571
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.747397168561789e-01, 5.137110695641912e+00,
4.368535445438757e-09])fk: 9536.1895706040541
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371, 4.3685e-09] fk:
9536.18956582
Parameter values: [0.47473971712281277, 5.1371107024025662,
3.424753545291803e-13]
Function value: 9536.1895658193662
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.747397171228128e-01, 5.137110702402566e+00,
3.424753545291803e-13])fk: 9536.1895658197409
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371, 3.4248e-13] fk:
9536.18956582
Parameter values: [0.47473971712283347, 5.137110702403076,
1.3642527792833746e-17]
Function value: 9536.1895658193625
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.747397171228335e-01, 5.137110702403076e+00,
1.364252779283375e-17])fk: 9536.1895658193625
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371, 1.3643e-17] fk:
9536.18956582
Parameter values: [0.47473971712283353, 5.1371107024030822,
6.2715933348720363e-20]
Function value: 9536.1895658193589
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 4.747397171228335e-01, 5.137110702403082e+00,
6.271593334872036e-20])fk: 9536.1895658193589
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47474, 5.1371, 6.2716e-20] fk:
9536.18956582
Parameter values: [0.47473971712283353, 5.1371107024030822,
4.7200218483979149e-20]
Function value: 9536.1895658193589
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47473971712283353, 5.1371107024030822,
4.7200218483979149e-20]
Function value: 9536.1895658193589
Iterations: 14
Function calls: 56
Gradient calls: 21
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9536.18956582 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6, 0. , 0. ])
fk: 10531.244816919614
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0, 0] fk:
10531.2448169
Parameter values: [0.5835274289779262, 15.249485391585914,
0.088439125047984624]
Function value: 9311.1625728906183
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.583527428977926, 15.249485391585914,
0.088439125047985])fk: 10304.479881407811
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58353, 15.249, 0.088439] fk:
10301.1385357
Parameter values: [0.58841647470170033, 15.597568976290132,
2.8819357382245637e-05]
Function value: 10202.491375042633
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.884164747017003e-01, 1.559756897629013e+01,
2.881935738224564e-05])fk: 10202.524609685786
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58842, 15.598, 2.8819e-05] fk:
10202.4916242
Parameter values: [0.58841806808414221, 15.597683751617245,
4.6972597020857499e-09]
Function value: 10202.491458125241
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.884180680841422e-01, 1.559768375161724e+01,
4.697259702085750e-09])fk: 10202.491463528606
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58842, 15.598, 4.6973e-09] fk:
10202.4914581
Parameter values: [0.58841806834385113, 15.59768377076389,
3.82972855263019e-13]
Function value: 10202.491458125247
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.884180683438511e-01, 1.559768377076389e+01,
3.829728552630190e-13])fk: 10202.491458125687
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.58842, 15.598, 3.8297e-13] fk:
10202.4914581
Parameter values: [0.58841806834386168, 15.597683770764656,
1.9149424084722313e-13]
Function value: 10202.491458125247
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.58841806834386168, 15.597683770764656,
1.9149424084722313e-13]
Function value: 10202.491458125467
Iterations: 12
Function calls: 48
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (10202.4914581 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 19949.210139845221
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
19949.2101398
Parameter values: [0.44733757434630955, 6.9204553564988771,
0.079730930614516388]
Function value: 18204.440330631707
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.44733757434631 , 6.920455356498877,
0.079730930614516])fk: 19183.898571944032
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44734, 6.9205, 0.079731] fk:
19173.6276926
Parameter values: [0.45237448934443414, 7.0929217879417967,
4.2159116038131226e-05]
Function value: 19022.627492901371
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.523744893444341e-01, 7.092921787941797e+00,
4.215911603813123e-05])fk: 19022.712767767083
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45237, 7.0929, 4.2159e-05] fk:
19022.6280261
Parameter values: [0.4523771533372774, 7.0930139219598782,
1.1153212774211085e-08]
Function value: 19022.627670734528
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.523771533372774e-01, 7.093013921959878e+00,
1.115321277421109e-08])fk: 19022.627693246985
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45238, 7.093, 1.1153e-08] fk:
19022.6276707
Parameter values: [0.4523771540420955, 7.0930139468254048,
1.4765637776807717e-12]
Function value: 19022.62767073455
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.523771540420955e-01, 7.093013946825405e+00,
1.476563777680772e-12])fk: 19022.627670737529
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.45238, 7.093, 1.4766e-12] fk:
19022.6276707
Parameter values: [0.45237715404218887, 7.093013946828628,
9.7805527158765912e-17]
Function value: 19022.62767073455
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.45237715404218887, 7.093013946828628,
9.7805527158765912e-17]
Function value: 19022.62767073455
Iterations: 11
Function calls: 35
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19022.6276707 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 23392.735908891522
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
23392.7359089
Parameter values: [0.54506430540142214, 9.30530622447138,
0.075463582007308017]
Function value: 21850.377414880033
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.545064305401422, 9.30530622447138 ,
0.075463582007308])fk: 22820.275624484428
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54506, 9.3053, 0.075464] fk:
22805.2247293
Parameter values: [0.54934395332210639, 9.4902754051718983,
4.9769912035242478e-05]
Function value: 22635.490570763548
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.493439533221064e-01, 9.490275405171898e+00,
4.976991203524248e-05])fk: 22635.612440595651
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54934, 9.4903, 4.977e-05] fk:
22635.4913139
Parameter values: [0.54934677667756104, 9.4903985904222683,
1.6420938460507989e-08]
Function value: 22635.490818631424
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.493467766775610e-01, 9.490398590422268e+00,
1.642093846050799e-08])fk: 22635.490858759018
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54935, 9.4904, 1.6421e-08] fk:
22635.4908186
Parameter values: [0.54934677760919315, 9.4903986318428046,
2.7102525329572763e-12]
Function value: 22635.490818631471
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.493467776091931e-01, 9.490398631842805e+00,
2.710252532957276e-12])fk: 22635.490818638096
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54935, 9.4904, 2.7103e-12] fk:
22635.4908186
Parameter values: [0.54934677760927009, 9.4903986318461619,
1.3552379794829282e-12]
Function value: 22635.490818631471
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.54934677760927009, 9.4903986318461619,
1.3552379794829282e-12]
Function value: 22635.490818634782
Iterations: 10
Function calls: 34
Gradient calls: 15
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (22635.4908186 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114, 0.
])fk: 10393.752051839701
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500, 0] fk:
10393.7520518
Parameter values: [0.28251033505114254, 3055.5910241124707,
0.0976273024299526]
Function value: -79.877279224515405
Iterations: 10
Function calls: 23
Gradient calls: 11
Hessian calls: 10
Warning: None
k: 1 xk: array([ 2.825103350511425e-01, 3.055591024112471e+03,
9.762730242995260e-02])fk: 419.84123608753919
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28251, 3055.6, 0.097627] fk:
419.700493744
Parameter values: [0.28475979163996751, 3077.1622037770358,
3.1134921669147975e-05]
Function value: 396.98103339254112
Iterations: 5
Function calls: 32
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 2.847597916399675e-01, 3.077162203777036e+03,
3.113492166914797e-05])fk: 396.98832382950519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2, 3.1135e-05] fk:
396.981324208
Parameter values: [0.28476050407018494, 3077.1691580876627,
4.973310402938563e-09]
Function value: 396.98113036184492
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.847605040701849e-01, 3.077169158087663e+03,
4.973310402938563e-09])fk: 396.98113151088739
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2, 4.9733e-09] fk:
396.981130362
Parameter values: [0.28476050418236121, 3077.169159222281,
3.9849657253128149e-13]
Function value: 396.98113036184975
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.847605041823612e-01, 3.077169159222281e+03,
3.984965725312815e-13])fk: 396.98113036194184
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2, 3.985e-13] fk:
396.981130362
Parameter values: [0.28476050418236798, 3077.1691592223492,
9.9636115163880379e-14]
Function value: 396.98113036184918
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 2.847605041823680e-01, 3.077169159222349e+03,
9.963611516388038e-14])fk: 396.9811303618722
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2, 9.9636e-14] fk:
396.981130362
Parameter values: [0.28476050418236881, 3077.1691592223569,
6.0530352945326046e-14]
Function value: 396.98113036184867
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ 2.847605041823688e-01, 3.077169159222357e+03,
6.053035294532605e-14])fk: 396.98113036186265
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.28476, 3077.2, 6.053e-14] fk:
396.981130362
Parameter values: [0.28476050418236881, 3077.1691592223569,
6.0417364677952254e-14]
Function value: 396.98113036184867
Iterations: 1
Function calls: 13
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.28476050418236881, 3077.1691592223569,
6.0417364677952254e-14]
Function value: 396.98113036186265
Iterations: 23
Function calls: 104
Gradient calls: 30
Hessian calls: 23
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (396.981130362 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 18717.799326536191
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
18717.7993265
Parameter values: [0.47305965232447023, 8.9522368189729757,
0.079483561926289636]
Function value: 17187.870845308062
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.47305965232447 , 8.952236818972976,
0.07948356192629 ])fk: 18166.824633746441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47306, 8.9522, 0.079484] fk:
18156.301528
Parameter values: [0.47782577499114509, 9.1478103827663109,
4.5843537064643478e-05]
Function value: 18004.117028871158
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.778257749911451e-01, 9.147810382766311e+00,
4.584353706464348e-05])fk: 18004.210873317094
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1478, 4.5844e-05] fk:
18004.1176594
Parameter values: [0.47782852465470493, 9.1479242774671743,
1.3227356203851883e-08]
Function value: 18004.117239155421
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.778285246547049e-01, 9.147924277467174e+00,
1.322735620385188e-08])fk: 18004.117266171932
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1479, 1.3227e-08] fk:
18004.1172392
Parameter values: [0.47782852544814458, 9.1479243109521597,
1.9094034469623855e-12]
Function value: 18004.117239155468
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.778285254481446e-01, 9.147924310952160e+00,
1.909403446962385e-12])fk: 18004.117239159368
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1479, 1.9094e-12] fk:
18004.1172392
Parameter values: [0.47782852544825916, 9.1479243109568866,
1.3781835815730439e-16]
Function value: 18004.117239155465
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.778285254482592e-01, 9.147924310956887e+00,
1.378183581573044e-16])fk: 18004.117239155465
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.47783, 9.1479, 1.3782e-16] fk:
18004.1172392
Parameter values: [0.47782852544825916, 9.1479243109568813,
5.5375255810620638e-20]
Function value: 18004.117239155465
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.47782852544825916, 9.1479243109568813,
5.5375255810620638e-20]
Function value: 18004.117239155465
Iterations: 11
Function calls: 36
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (18004.1172392 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 30920.456720713282
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
30920.4567207
Parameter values: [0.44413709697351594, 5.7147938303845764,
0.067475069471561802]
Function value: 28932.767409064792
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.444137096973516, 5.714793830384576,
0.067475069471562])fk: 29879.873853770805
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44414, 5.7148, 0.067475] fk:
29853.4270761
Parameter values: [0.4483554889522825, 5.8357128686607505,
5.9108210428205565e-05]
Function value: 29660.810454929033
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.483554889522825e-01, 5.835712868660750e+00,
5.910821042820557e-05])fk: 29661.002354594762
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8357, 5.9108e-05] fk:
29660.8115031
Parameter values: [0.44835918580374895, 5.8358197220284245,
2.590799962101485e-08]
Function value: 29660.810804613364
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.483591858037489e-01, 5.835819722028424e+00,
2.590799962101485e-08])fk: 29660.810888572541
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8358, 2.5908e-08] fk:
29660.8108046
Parameter values: [0.44835918742441705, 5.8358197696525256,
5.6823348259315084e-12]
Function value: 29660.810804613502
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.483591874244170e-01, 5.835819769652526e+00,
5.682334825931508e-12])fk: 29660.810804631918
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8358, 5.6823e-12] fk:
29660.8108046
Parameter values: [0.44835918742477243, 5.8358197696627983,
6.2316606707246238e-16]
Function value: 29660.810804613495
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.483591874247724e-01, 5.835819769662798e+00,
6.231660670724624e-16])fk: 29660.810804613498
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.44836, 5.8358, 6.2317e-16] fk:
29660.8108046
Parameter values: [0.44835918742477249, 5.8358197696628,
3.1149879978118e-16]
Function value: 29660.810804613495
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44835918742477249, 5.8358197696628, 3.1149879978118e-16]
Function value: 29660.810804613495
Iterations: 12
Function calls: 39
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (29660.8108046 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 11700.145573857024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
11700.1455739
Parameter values: [0.46294754525236087, 9.2935614188078102,
0.088076510936230104]
Function value: 10186.682188576315
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.462947545252361, 9.29356141880781 ,
0.08807651093623 ])fk: 11179.573709003622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46295, 9.2936, 0.088077] fk:
11176.0194692
Parameter values: [0.46832771824806041, 9.5188612529503445,
2.7829984944869711e-05]
Function value: 11074.800875611836
Iterations: 4
Function calls: 27
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.683277182480604e-01, 9.518861252950344e+00,
2.782998494486971e-05])fk: 11074.833981213143
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189, 2.783e-05] fk:
11074.801108
Parameter values: [0.46832941847724391, 9.5189332046407085,
4.3984892621518642e-09]
Function value: 11074.800953087126
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.683294184772439e-01, 9.518933204640708e+00,
4.398489262151864e-09])fk: 11074.800958307174
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189, 4.3985e-09] fk:
11074.8009531
Parameter values: [0.46832941874597139, 9.5189332162532239,
3.4777209168716507e-13]
Function value: 11074.800953087131
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.683294187459714e-01, 9.518933216253224e+00,
3.477720916871651e-13])fk: 11074.800953087544
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46833, 9.5189, 3.4777e-13] fk:
11074.8009531
Parameter values: [0.4683294187459926, 9.518933216254112,
1.3782477567460966e-17]
Function value: 11074.800953087131
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4683294187459926, 9.518933216254112,
1.3782477567460966e-17]
Function value: 11074.800953087131
Iterations: 12
Function calls: 47
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11074.8009531 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 12911.73347334042
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
12911.7334733
Parameter values: [0.59027923895139978, 25.238509150427895,
0.083931438127914523]
Function value: 11819.07454615303
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.5902792389514 , 25.238509150427895,
0.083931438127915])fk: 12306.164612121178
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59028, 25.239, 0.083931] fk:
12299.7096451
Parameter values: [0.5942942259171724, 25.677569918567883,
4.4183830717496081e-05]
Function value: 12171.669704837694
Iterations: 3
Function calls: 14
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.942942259171724e-01, 2.567756991856788e+01,
4.418383071749608e-05])fk: 12171.740506678367
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.59429, 25.678, 4.4184e-05] fk:
12171.6702905
Parameter values: [0.59429634017605248, 25.677803427963308,
1.1631522267352206e-08]
Function value: 12171.669900161563
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.942963401760525e-01, 2.567780342796331e+01,
1.163152226735221e-08])fk: 12171.669918748934
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5943, 25.678, 1.1632e-08] fk:
12171.6699002
Parameter values: [0.59429634073270321, 25.677803490666811,
1.5313023482318537e-12]
Function value: 12171.669900161585
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.942963407327032e-01, 2.567780349066681e+01,
1.531302348231854e-12])fk: 12171.669900164032
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5943, 25.678, 1.5313e-12] fk:
12171.6699002
Parameter values: [0.59429634073270321, 25.677803490666815,
1.5305546913421516e-12]
Function value: 12171.669900161585
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.59429634073270321, 25.677803490666815,
1.5305546913421516e-12]
Function value: 12171.669900164032
Iterations: 11
Function calls: 46
Gradient calls: 16
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (12171.6699002 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 20313.628539618145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
20313.6285396
Parameter values: [0.4759979193713913, 4.4617951186069433,
0.076607020777885323]
Function value: 19205.603092321187
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.475997919371391, 4.461795118606943,
0.076607020777885])fk: 20178.241518476872
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.476, 4.4618, 0.076607] fk:
20164.5607316
Parameter values: [0.48064116175173938, 4.5609756063880509,
5.1801322408967634e-05]
Function value: 19999.431682745519
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.806411617517394e-01, 4.560975606388051e+00,
5.180132240896763e-05])fk: 19999.5525931337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 4.561, 5.1801e-05] fk:
19999.4324878
Parameter values: [0.48064430249549189, 4.5610433100025158,
1.7522877841322378e-08]
Function value: 19999.43195126476
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.806443024954919e-01, 4.561043310002516e+00,
1.752287784132238e-08])fk: 19999.431992074387
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 4.561, 1.7523e-08] fk:
19999.4319513
Parameter values: [0.48064430355805715, 4.56104333332856,
2.9652084721812831e-12]
Function value: 19999.431951264818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.806443035580572e-01, 4.561043333328560e+00,
2.965208472181283e-12])fk: 19999.431951271723
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.48064, 4.561, 2.9652e-12] fk:
19999.4319513
Parameter values: [0.4806443035582369, 4.5610433333324405,
2.5062949437042587e-16]
Function value: 19999.431951264818
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.4806443035582369, 4.5610433333324405,
2.5062949437042587e-16]
Function value: 19999.431951264818
Iterations: 10
Function calls: 33
Gradient calls: 15
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (19999.4319513 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 5.000000000000001e+02,
0.000000000000000e+00])fk: 31124.187042564765
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 500, 0] fk:
31124.1870426
Parameter values: [0.19025101212292647, 1976.9350603648888,
0.094925944898065717]
Function value: 522.05465259176071
Iterations: 9
Function calls: 30
Gradient calls: 10
Hessian calls: 9
Warning: None
k: 1 xk: array([ 1.902510121229265e-01, 1.976935060364889e+03,
9.492594489806572e-02])fk: 1020.7673508328876
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19025, 1976.9, 0.094926] fk:
1020.12369995
Parameter values: [0.19671190385876552, 1992.8798373115387,
5.6104527008135655e-05]
Function value: 973.13369973800923
Iterations: 4
Function calls: 22
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 1.967119038587655e-01, 1.992879837311539e+03,
5.610452700813566e-05])fk: 973.16185271236486
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19671, 1992.9, 5.6105e-05] fk:
973.134644053
Parameter values: [0.19671571781271485, 1992.8894268000802,
1.6610947762928487e-08]
Function value: 973.13401469619509
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.967157178127149e-01, 1.992889426800080e+03,
1.661094776292849e-08])fk: 973.13402293823651
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9, 1.6611e-08] fk:
973.134014696
Parameter values: [0.1967157189386024, 1992.8894297377767,
2.4670911636900475e-12]
Function value: 973.13401469624853
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.967157189386024e-01, 1.992889429737777e+03,
2.467091163690048e-12])fk: 973.13401469747259
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9, 2.4671e-12] fk:
973.134014696
Parameter values: [0.19671571893877013, 1992.8894297381994,
1.8302819420704379e-16]
Function value: 973.13401469624762
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 1.967157189387701e-01, 1.992889429738199e+03,
1.830281942070438e-16])fk: 973.13401469624773
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19672, 1992.9, 1.8303e-16] fk:
973.134014696
Parameter values: [0.19671571893877013, 1992.8894297381994,
1.7158972525543717e-16]
Function value: 973.13401469624762
Iterations: 1
Function calls: 7
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.19671571893877013, 1992.8894297381994,
1.7158972525543717e-16]
Function value: 973.13401469624773
Iterations: 17
Function calls: 68
Gradient calls: 23
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (973.134014696 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 50.000000000000007, 0.
])fk: 20166.89052379959
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 50, 0] fk:
20166.8905238
Parameter values: [0.64417403292126874, 22.097979494498798,
0.077078026536535171]
Function value: 19225.292584637504
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.644174032921269, 22.097979494498798,
0.077078026536535])fk: 19699.021741264514
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64417, 22.098, 0.077078] fk:
19685.8863196
Parameter values: [0.64801949288141891, 22.496769291457593,
5.1801932987003763e-05]
Function value: 19522.74296611407
Iterations: 3
Function calls: 15
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.480194928814189e-01, 2.249676929145759e+01,
5.180193298700376e-05])fk: 19522.861438023374
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497, 5.1802e-05] fk:
19522.7437711
Parameter values: [0.64802207816479895, 22.497040281240807,
1.7413616148475859e-08]
Function value: 19522.743234638507
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.480220781647990e-01, 2.249704028124081e+01,
1.741361614847586e-08])fk: 19522.743274373479
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497, 1.7414e-08] fk:
19522.7432346
Parameter values: [0.64802207903400744, 22.4970403743182,
2.9274520519117994e-12]
Function value: 19522.743234638572
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 6.480220790340074e-01, 2.249704037431820e+01,
2.927452051911799e-12])fk: 19522.743234645252
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497, 2.9275e-12] fk:
19522.7432346
Parameter values: [0.64802207903415354, 22.497040374333533,
2.4594323601509479e-16]
Function value: 19522.743234638565
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 6.480220790341535e-01, 2.249704037433353e+01,
2.459432360150948e-16])fk: 19522.743234638565
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64802, 22.497, 2.4594e-16] fk:
19522.7432346
Parameter values: [0.64802207903415365, 22.497040374333558,
1.3904854316280254e-19]
Function value: 19522.743234638565
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.64802207903415365, 22.497040374333558,
1.3904854316280254e-19]
Function value: 19522.743234638565
Iterations: 10
Function calls: 36
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (19522.7432346 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0. , 0. ])
fk: 9093.2839991858255
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 0] fk:
9093.28399919
Parameter values: [0.46032312860951025, 6.1803817172643702,
0.089950880708427758]
Function value: 7752.6745805664968
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.46032312860951 , 6.18038171726437 ,
0.089950880708428])fk: 8747.6253406396845
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46032, 6.1804, 0.089951] fk:
8745.10072068
Parameter values: [0.46578498411989827, 6.3297273938781737,
2.590064127500702e-05]
Function value: 8657.4655958832282
Iterations: 4
Function calls: 26
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.657849841198983e-01, 6.329727393878174e+00,
2.590064127500702e-05])fk: 8657.4915566622967
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46578, 6.3297, 2.5901e-05] fk:
8657.46579714
Parameter values: [0.46578655702235744, 6.3297708529381431,
3.7299643908670819e-09]
Function value: 8657.465662986875
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.657865570223574e-01, 6.329770852938143e+00,
3.729964390867082e-09])fk: 8657.4656667158361
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46579, 6.3298, 3.73e-09] fk:
8657.46566299
Parameter values: [0.46578655724888202, 6.3297708593279927,
2.6866549787193382e-13]
Function value: 8657.4656629868714
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.657865572488820e-01, 6.329770859327993e+00,
2.686654978719338e-13])fk: 8657.4656629871406
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.46579, 6.3298, 2.6867e-13] fk:
8657.46566299
Parameter values: [0.46578655724888612, 6.3297708593281081,
2.0150162083093931e-13]
Function value: 8657.4656629868714
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.46578655724888612, 6.3297708593281081,
2.0150162083093931e-13]
Function value: 8657.4656629870733
Iterations: 12
Function calls: 48
Gradient calls: 17
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (8657.46566299 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0. , 0. ])
fk: 3900.8876953943559
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0, 0] fk:
3900.88769539
Parameter values: [0.43585074910309207, 4.5862912053681786,
0.095911447093591104]
Function value: 2726.7378053615585
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 1 xk: array([ 0.435850749103092, 4.586291205368179,
0.095911447093591])fk: 3725.901992118133
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43585, 4.5863, 0.095911] fk:
3725.4840855
Parameter values: [0.44189687528480193, 4.7098981567974683,
1.0723933291786544e-05]
Function value: 3686.7909401692455
Iterations: 4
Function calls: 38
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 4.418968752848019e-01, 4.709898156797468e+00,
1.072393329178654e-05])fk: 3686.7953132058337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4419, 4.7099, 1.0724e-05] fk:
3686.79097467
Parameter values: [0.44189755079133386, 4.7099119276319623,
6.1033783247770024e-10]
Function value: 3686.7909516708519
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.418975507913339e-01, 4.709911927631962e+00,
6.103378324777002e-10])fk: 3686.7909519190825
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4419, 4.7099, 6.1034e-10] fk:
3686.79095167
Parameter values: [0.44189755082981003, 4.7099119284439173,
1.7077172232913384e-14]
Function value: 3686.7909516708519
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.44189755082981003, 4.7099119284439173,
1.7077172232913384e-14]
Function value: 3686.7909516708587
Iterations: 10
Function calls: 53
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3686.79095167 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 5.000000000000001e+02,
0.000000000000000e+00])fk: 32446.493009778736
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 500, 0] fk:
32446.4930098
Parameter values: [0.19016287971108325, 1711.1945612266513,
0.094537033120108083]
Function value: 692.52556295925319
Iterations: 8
Function calls: 26
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 1.901628797110833e-01, 1.711194561226651e+03,
9.453703312010808e-02])fk: 1191.0333626027134
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19016, 1711.2, 0.094537] fk:
1190.28726242
Parameter values: [0.1968149643308903, 1723.1959195834631,
5.740274753246049e-05]
Function value: 1139.9305582503166
Iterations: 4
Function calls: 22
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 1.968149643308903e-01, 1.723195919583463e+03,
5.740274753246049e-05])fk: 1139.9615876736327
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19681, 1723.2, 5.7403e-05] fk:
1139.93154677
Parameter values: [0.19681900121479909, 1723.2033200047667,
1.7452348075755009e-08]
Function value: 1139.9308879582202
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.968190012147991e-01, 1.723203320004767e+03,
1.745234807575501e-08])fk: 1139.9308972919566
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19682, 1723.2, 1.7452e-08] fk:
1139.93088796
Parameter values: [0.19681900244018874, 1723.203322323626,
2.6593622438214122e-12]
Function value: 1139.9308879582829
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.968190024401887e-01, 1.723203322323626e+03,
2.659362243821412e-12])fk: 1139.9308879597052
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19682, 1723.2, 2.6594e-12] fk:
1139.93088796
Parameter values: [0.19681900244032907, 1723.2033223238827,
6.649918654073124e-13]
Function value: 1139.9308879582823
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.968190024403291e-01, 1.723203322323883e+03,
6.649918654073124e-13])fk: 1139.9308879586379
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19682, 1723.2, 6.6499e-13] fk:
1139.93088796
Parameter values: [0.19681900244039924, 1723.2033223240112,
-3.3238226009254908e-13]
Function value: 1139.9308879582809
Iterations: 4
Function calls: 14
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 6 xk: array([ 1.968190024403992e-01, 1.723203322324011e+03,
-3.323822600925491e-13])fk: 1139.9308879581031
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.19682, 1723.2, -3.3238e-13] fk:
1139.93088796
Parameter values: [0.19681900244039338, 1723.2033223240005,
-2.4928826189101548e-13]
Function value: 1139.9308879582809
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.19681900244039338, 1723.2033223240005,
-2.4928826189101548e-13]
Function value: 1139.9308879581477
Iterations: 21
Function calls: 80
Gradient calls: 28
Hessian calls: 21
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (1139.93088796 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114, 0.
])fk: 9852.9523230335744
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500, 0] fk:
9852.95232303
Parameter values: [0.27073099001055884, 2414.3881836133269,
0.09671416558541672]
Function value: 228.6228338145267
Iterations: 7
Function calls: 19
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.707309900105588e-01, 2.414388183613327e+03,
9.671416558541672e-02])fk: 728.08299842452379
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27073, 2414.4, 0.096714] fk:
727.81308073
Parameter values: [0.2750992719677815, 2427.5621659369181,
3.3689023529820394e-05]
Function value: 696.6299510813617
Iterations: 4
Function calls: 33
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 2.750992719677815e-01, 2.427562165936918e+03,
3.368902352982039e-05])fk: 696.6409072416219
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2751, 2427.6, 3.3689e-05] fk:
696.630291566
Parameter values: [0.2751007905903266, 2427.5668342365157,
5.8715761108008415e-09]
Function value: 696.6300646159043
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.751007905903266e-01, 2.427566834236516e+03,
5.871576110800841e-09])fk: 696.63006650563852
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2751, 2427.6, 5.8716e-09] fk:
696.630064616
Parameter values: [0.27510079085391004, 2427.5668350637147,
5.1404992266117688e-13]
Function value: 696.63006461591101
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.751007908539100e-01, 2.427566835063715e+03,
5.140499226611769e-13])fk: 696.63006461607642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2751, 2427.6, 5.1405e-13] fk:
696.630064616
Parameter values: [0.27510079085391004, 2427.5668350637147,
5.1348525647600575e-13]
Function value: 696.63006461591078
Iterations: 2
Function calls: 28
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 2.751007908539100e-01, 2.427566835063715e+03,
5.134852564760058e-13])fk: 696.63006461607608
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2751, 2427.6, 5.1349e-13] fk:
696.630064616
Parameter values: [0.27510079085391004, 2427.5668350637147,
5.1343824652363977e-13]
Function value: 696.63006461591078
Iterations: 1
Function calls: 17
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.27510079085391004, 2427.5668350637147,
5.1343824652363977e-13]
Function value: 696.63006461607608
Iterations: 16
Function calls: 103
Gradient calls: 22
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (696.630064616 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 500.000000000000114, 0.
])fk: 16837.704688210419
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 500, 0] fk:
16837.7046882
Parameter values: [0.22469634815896569, 2152.769250753865,
0.096941388570597656]
Function value: 18.947257581674478
Iterations: 8
Function calls: 24
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 2.246963481589657e-01, 2.152769250753865e+03,
9.694138857059766e-02])fk: 518.47950238787098
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2247, 2152.8, 0.096941] fk:
518.245624791
Parameter values: [0.23083955090096553, 2170.6718983226092,
4.0626989313874393e-05]
Function value: 489.22244312444525
Iterations: 5
Function calls: 32
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 2.308395509009655e-01, 2.170671898322609e+03,
4.062698931387439e-05])fk: 489.23470428660494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7, 4.0627e-05] fk:
489.22293829
Parameter values: [0.23084212073764457, 2170.6795367510831,
8.5341369843413878e-09]
Function value: 489.22260824901514
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.308421207376446e-01, 2.170679536751083e+03,
8.534136984341388e-09])fk: 489.22261078991824
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7, 8.5341e-09] fk:
489.222608249
Parameter values: [0.23084212127528456, 2170.6795384131501,
9.0045819462356286e-13]
Function value: 489.22260824902941
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.308421212752846e-01, 2.170679538413150e+03,
9.004581946235629e-13])fk: 489.22260824929748
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7, 9.0046e-13] fk:
489.222608249
Parameter values: [0.23084212127534159, 2170.6795384133193,
4.73849422426285e-17]
Function value: 489.22260824902935
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 2.308421212753416e-01, 2.170679538413319e+03,
4.738494224262850e-17])fk: 489.22260824902935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.23084, 2170.7, 4.7385e-17] fk:
489.222608249
Parameter values: [0.23084212127534154, 2170.6795384133193,
1.4607511777768909e-20]
Function value: 489.22260824902935
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.23084212127534154, 2170.6795384133193,
1.4607511777768909e-20]
Function value: 489.22260824902935
Iterations: 17
Function calls: 68
Gradient calls: 23
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (489.222608249 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 500.000000000000114, 0.
])fk: 6026.3625449029487
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 500, 0] fk:
6026.3625449
Parameter values: [0.3400449457007016, 2443.6932811368629,
0.097532769293554755]
Function value: 86.276813115782431
Iterations: 6
Function calls: 13
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 3.400449457007016e-01, 2.443693281136863e+03,
9.753276929355476e-02])fk: 585.97245174784121
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34004, 2443.7, 0.097533] fk:
585.820271064
Parameter values: [0.34353620080368952, 2454.8185882019557,
2.4265415428695552e-05]
Function value: 562.14543945930563
Iterations: 3
Function calls: 21
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 3.435362008036895e-01, 2.454818588201956e+03,
2.426541542869555e-05])fk: 562.15136741607205
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8, 2.4265e-05] fk:
562.145616102
Parameter values: [0.34353706718425464, 2454.8214221171738,
3.0193911747381831e-09]
Function value: 562.14549835498292
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.435370671842546e-01, 2.454821422117174e+03,
3.019391174738183e-09])fk: 562.14549908528124
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8, 3.0194e-09] fk:
562.145498355
Parameter values: [0.34353706729169481, 2454.8214224712174,
1.8847766412676486e-13]
Function value: 562.14549835498406
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.435370672916948e-01, 2.454821422471217e+03,
1.884776641267649e-13])fk: 562.14549835502964
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8, 1.8848e-13] fk:
562.145498355
Parameter values: [0.34353706729170125, 2454.8214224712406,
6.0270662898944285e-18]
Function value: 562.14549835498349
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 3.435370672917012e-01, 2.454821422471241e+03,
6.027066289894429e-18])fk: 562.14549835498349
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34354, 2454.8, 6.0271e-18] fk:
562.145498355
Parameter values: [0.34353706729170125, 2454.8214224712401,
3.0158876358109673e-18]
Function value: 562.14549835498349
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.34353706729170125, 2454.8214224712401,
3.0158876358109673e-18]
Function value: 562.14549835498349
Iterations: 14
Function calls: 50
Gradient calls: 20
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (562.145498355 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 500.000000000000114, 0.
])fk: 10975.476959679665
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 500, 0] fk:
10975.4769597
Parameter values: [0.27328882471501059, 2011.8780554343705,
0.096077867409433207]
Function value: 345.79878411864081
Iterations: 7
Function calls: 20
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 2.732888247150106e-01, 2.011878055434370e+03,
9.607786740943321e-02])fk: 845.02962791574146
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27329, 2011.9, 0.096078] fk:
844.645049814
Parameter values: [0.27750747564338418, 2016.2654912362939,
4.2126883646429692e-05]
Function value: 807.75118682375626
Iterations: 4
Function calls: 22
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 2.775074756433842e-01, 2.016265491236294e+03,
4.212688364642969e-05])fk: 807.76753207865261
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3, 4.2127e-05] fk:
807.751719226
Parameter values: [0.27750932377441184, 2016.2674242952564,
9.2494572524751064e-09]
Function value: 807.75136436911862
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.775093237744118e-01, 2.016267424295256e+03,
9.249457252475106e-09])fk: 807.75136791893101
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3, 9.2495e-09] fk:
807.751364369
Parameter values: [0.27750932417935398, 2016.2674247236819,
1.01811469562322e-12]
Function value: 807.75136436913533
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.775093241793540e-01, 2.016267424723682e+03,
1.018114695623220e-12])fk: 807.75136436952607
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3, 1.0181e-12] fk:
807.751364369
Parameter values: [0.2775093241793764, 2016.2674247237046,
5.0906974792587493e-13]
Function value: 807.75136436913522
Iterations: 2
Function calls: 21
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 2.775093241793764e-01, 2.016267424723705e+03,
5.090697479258749e-13])fk: 807.75136436933064
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.27751, 2016.3, 5.0907e-13] fk:
807.751364369
Parameter values: [0.2775093241793769, 2016.2674247237051,
4.9713897199614395e-13]
Function value: 807.75136436913522
Iterations: 1
Function calls: 9
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.2775093241793769, 2016.2674247237051,
4.9713897199614395e-13]
Function value: 807.75136436932598
Iterations: 16
Function calls: 78
Gradient calls: 22
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (807.751364369 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 50.000000000000007, 0.
])fk: 5061.1130768476114
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 50, 0] fk:
5061.11307685
Parameter values: [0.42732747840761165, 26.225087886930364,
0.094032897205442847]
Function value: 3767.1335187209002
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.427327478407612, 26.225087886930364,
0.094032897205443])fk: 4265.3532029328599
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.42733, 26.225, 0.094033] fk:
4264.46304504
Parameter values: [0.43215694588576248, 26.758539341789671,
1.9509576099109561e-05]
Function value: 4209.426264657156
Iterations: 3
Function calls: 14
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.321569458857625e-01, 2.675853934178967e+01,
1.950957609910956e-05])fk: 4209.4378681594062
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 26.759, 1.951e-05] fk:
4209.42637884
Parameter values: [0.43215794799256457, 26.758651028270034,
2.0240469302398791e-09]
Function value: 4209.426302727411
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.321579479925646e-01, 2.675865102827003e+01,
2.024046930239879e-09])fk: 4209.4263039272819
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 26.759, 2.024e-09] fk:
4209.42630273
Parameter values: [0.43215794809653935, 26.758651040067175,
1.0498081621621461e-13]
Function value: 4209.4263027274119
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 4.321579480965393e-01, 2.675865104006717e+01,
1.049808162162146e-13])fk: 4209.4263027274737
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 26.759, 1.0498e-13] fk:
4209.42630273
Parameter values: [0.43215794809654456, 26.758651040067743,
2.9783075371023077e-18]
Function value: 4209.426302727411
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 4.321579480965446e-01, 2.675865104006774e+01,
2.978307537102308e-18])fk: 4209.426302727411
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.43216, 26.759, 2.9783e-18] fk:
4209.42630273
Parameter values: [0.43215794809654456, 26.75865104006775,
-5.7046984688317237e-20]
Function value: 4209.426302727411
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.43215794809654456, 26.75865104006775,
-5.7046984688317237e-20]
Function value: 4209.426302727411
Iterations: 12
Function calls: 37
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (4209.42630273 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 50.000000000000007, 0.
])fk: 1951.983427776664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 50, 0] fk:
1951.98342778
Parameter values: [0.33556841995049458, 23.050938594966567,
0.097510315990425492]
Function value: 997.74574844210042
Iterations: 6
Function calls: 15
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.335568419950495, 23.050938594966567,
0.097510315990425])fk: 1497.4358221187238
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.33557, 23.051, 0.09751] fk:
1497.28085896
Parameter values: [0.34072209843878992, 23.596489094381273,
1.0039854731540601e-05]
Function value: 1473.2567350925008
Iterations: 4
Function calls: 28
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 3.407220984387899e-01, 2.359648909438127e+01,
1.003985473154060e-05])fk: 1473.2592246192107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34072, 23.596, 1.004e-05] fk:
1473.25676533
Parameter values: [0.34072262910376594, 23.59654573442976,
5.1686193604287773e-10]
Function value: 1473.2567451734058
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.407226291037659e-01, 2.359654573442976e+01,
5.168619360428777e-10])fk: 1473.2567453010502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.34072, 23.597, 5.1686e-10] fk:
1473.25674517
Parameter values: [0.34072262910377926, 23.596545734431206,
5.1660956854650799e-10]
Function value: 1473.2567451734058
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.34072262910377926, 23.596545734431206,
5.1660956854650799e-10]
Function value: 1473.2567453009879
Iterations: 12
Function calls: 60
Gradient calls: 16
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (1473.2567453 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.3 , 50.000000000000007, 0.
])fk: 835.86429856616508
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.3, 50, 0] fk:
835.864298566
Parameter values: [0.22403352948082172, 29.233816863930318,
0.098721055470975039]
Function value: -38.571375127690487
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.224033529480822, 29.233816863930318,
0.098721055470975])fk: 461.34683991689337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22403, 29.234, 0.098721] fk:
461.305947439
Parameter values: [0.22901336927039098, 30.097460706107917,
8.6561026413167172e-06]
Function value: 448.80641952963595
Iterations: 5
Function calls: 35
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 2 xk: array([ 2.290133692703910e-01, 3.009746070610792e+01,
8.656102641316717e-06])fk: 448.80751910433622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.097, 8.6561e-06] fk:
448.806442008
Parameter values: [0.22901380593305637, 30.097536998188719,
3.7949292619724633e-10]
Function value: 448.80642702310422
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.290138059330564e-01, 3.009753699818872e+01,
3.794929261972463e-10])fk: 448.80642707098224
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.098, 3.7949e-10] fk:
448.806427023
Parameter values: [0.22901380594502146, 30.097537000310318,
1.4231504608923692e-10]
Function value: 448.80642702310399
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 2.290138059450215e-01, 3.009753700031032e+01,
1.423150460892369e-10])fk: 448.8064270410589
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.22901, 30.098, 1.4232e-10] fk:
448.806427023
Parameter values: [0.22901380594502163, 30.097537000310346,
1.4231178883169696e-10]
Function value: 448.80642702310399
Iterations: 1
Function calls: 19
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.22901380594502163, 30.097537000310346,
1.4231178883169696e-10]
Function value: 448.8064270410585
Iterations: 14
Function calls: 76
Gradient calls: 19
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (448.806427041 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.2 , 100.000000000000014, 0.
])fk: 3619.3698258449663
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.2, 100, 0] fk:
3619.36982584
Parameter values: [0.21012132242203657, 75.670344502089463,
0.08928347487945916]
Function value: 1301.0779717561406
Iterations: 5
Function calls: 12
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 0.210121322422037, 75.670344502089463,
0.089283474879459])fk: 1795.3357762231815
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21012, 75.67, 0.089283] fk:
1792.46467846
Parameter values: [0.2114319957496085, 76.319029913256301,
0.00014209096769971795]
Function value: 1700.9235154311375
Iterations: 3
Function calls: 12
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 2.114319957496085e-01, 7.631902991325630e+01,
1.420909676997180e-04])fk: 1701.073768589303
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.319, 0.00014209] fk:
1700.92957238
Parameter values: [0.2114340827795709, 76.320065309619423,
1.1316630872908603e-07]
Function value: 1700.9255376314272
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 2.114340827795709e-01, 7.632006530961942e+01,
1.131663087290860e-07])fk: 1700.9256556878429
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.32, 1.1317e-07] fk:
1700.92553764
Parameter values: [0.21143408444241724, 76.320066134577246,
4.5082801278693507e-11]
Function value: 1700.9255376339902
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.114340844424172e-01, 7.632006613457725e+01,
4.508280127869351e-11])fk: 1700.9255376810202
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.32, 4.5083e-11] fk:
1700.92553763
Parameter values: [0.2114340844424635, 76.320066134600197,
4.1935477075093536e-11]
Function value: 1700.9255376339897
Iterations: 3
Function calls: 37
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 5 xk: array([ 2.114340844424635e-01, 7.632006613460020e+01,
4.193547707509354e-11])fk: 1700.9255376777364
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.21143, 76.32, 4.1935e-11] fk:
1700.92553763
Parameter values: [0.2114340844424635, 76.320066134600197,
4.193544708364066e-11]
Function value: 1700.9255376339897
Iterations: 1
Function calls: 24
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.2114340844424635, 76.320066134600197,
4.193544708364066e-11]
Function value: 1700.9255376777364
Iterations: 15
Function calls: 93
Gradient calls: 21
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (1700.92553768 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm4\\results.bz2' for writing.
relax> pipe.create(pipe_name='m5', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m5', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 52402.8136361
k: 11 xk: [ 0.1, 0.1, 0] fk: 38975.5634183
k: 21 xk: [ 0.2, 0.2, 0] fk: 29623.7474228
k: 30 xk: [ 0.3, 0.3, 0] fk: 22920.3391391
k: 38 xk: [ 0.4, 0.4, 0] fk: 18865.338567
k: 45 xk: [ 0.5, 0.5, 0] fk: 17458.7457067
k: 112 xk: [ 0.6, 0.5, 50] fk: 16636.8310775
k: 640 xk: [ 0.6, 0.5, 450] fk: 16317.8008219
k: 706 xk: [ 0.6, 0.5, 500] fk: 15975.6065074
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (15975.6065074 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 67957.530941
k: 11 xk: [ 0.1, 0.1, 0] fk: 54901.963067
k: 21 xk: [ 0.2, 0.2, 0] fk: 45137.3814197
k: 30 xk: [ 0.3, 0.3, 0] fk: 37382.4698415
k: 38 xk: [ 0.4, 0.4, 0] fk: 31637.2283324
k: 45 xk: [ 0.5, 0.5, 0] fk: 27901.6568925
k: 51 xk: [ 0.6, 0.6, 0] fk: 26175.7555218
k: 118 xk: [ 0.7, 0.6, 50] fk: 25202.5195956
k: 119 xk: [ 0.8, 0.6, 50] fk: 24934.3537251
k: 184 xk: [ 0.7, 0.6, 100] fk: 24904.1976268
k: 250 xk: [ 0.7, 0.6, 150] fk: 24898.3119763
k: 316 xk: [ 0.7, 0.6, 200] fk: 24897.9344485
k: 382 xk: [ 0.7, 0.6, 250] fk: 24787.3095903
k: 448 xk: [ 0.7, 0.6, 300] fk: 24563.4459147
k: 514 xk: [ 0.7, 0.6, 350] fk: 24264.3037796
k: 580 xk: [ 0.7, 0.6, 400] fk: 23929.4227218
k: 646 xk: [ 0.7, 0.6, 450] fk: 23587.2972655
k: 712 xk: [ 0.7, 0.6, 500] fk: 23255.0047318
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (23255.0047318 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 46589.4290117
k: 11 xk: [ 0.1, 0.1, 0] fk: 33988.0111311
k: 21 xk: [ 0.2, 0.2, 0] fk: 24843.9456251
k: 30 xk: [ 0.3, 0.3, 0] fk: 18614.0379492
k: 38 xk: [ 0.4, 0.4, 0] fk: 15298.2881032
k: 45 xk: [ 0.5, 0.5, 0] fk: 14896.6960872
k: 112 xk: [ 0.6, 0.5, 50] fk: 14667.4984892
k: 706 xk: [ 0.6, 0.5, 500] fk: 14535.7249677
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (14535.7249677 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34435.2127284
k: 11 xk: [ 0.1, 0.1, 0] fk: 23005.616111
k: 21 xk: [ 0.2, 0.2, 0] fk: 15678.1163394
k: 30 xk: [ 0.3, 0.3, 0] fk: 11189.9738566
k: 38 xk: [ 0.4, 0.4, 0] fk: 9541.18866251
k: 105 xk: [ 0.5, 0.4, 50] fk: 9162.30533404
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (9162.30533404 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 31683.9847331
k: 11 xk: [ 0.1, 0.1, 0] fk: 23514.0970791
k: 21 xk: [ 0.2, 0.2, 0] fk: 18109.8764812
k: 30 xk: [ 0.3, 0.3, 0] fk: 14192.8198782
k: 38 xk: [ 0.4, 0.4, 0] fk: 11762.9272701
k: 45 xk: [ 0.5, 0.5, 0] fk: 10820.1986569
k: 112 xk: [ 0.6, 0.5, 50] fk: 10343.2124465
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (10343.2124465 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 24164.5370766
k: 11 xk: [ 0.1, 0.1, 0] fk: 18020.3030145
k: 21 xk: [ 0.2, 0.2, 0] fk: 14225.3687247
k: 30 xk: [ 0.3, 0.3, 0] fk: 11414.8705587
k: 38 xk: [ 0.4, 0.4, 0] fk: 9588.80851655
k: 45 xk: [ 0.5, 0.5, 0] fk: 8747.18259812
k: 112 xk: [ 0.6, 0.5, 50] fk: 8384.92149956
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (8384.92149956 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 11277.3525666
k: 11 xk: [ 0.1, 0.1, 0] fk: 7687.02751494
k: 21 xk: [ 0.2, 0.2, 0] fk: 6336.83368525
k: 30 xk: [ 0.3, 0.3, 0] fk: 5328.50982932
k: 38 xk: [ 0.4, 0.4, 0] fk: 4662.05594716
k: 45 xk: [ 0.5, 0.5, 0] fk: 4337.47203876
k: 105 xk: [ 0.5, 0.4, 50] fk: 3914.94270029
k: 112 xk: [ 0.6, 0.5, 50] fk: 3586.13977259
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (3586.13977259 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 7097.25569836
k: 11 xk: [ 0.1, 0.1, 0] fk: 4446.49286775
k: 21 xk: [ 0.2, 0.2, 0] fk: 3731.97185812
k: 30 xk: [ 0.3, 0.3, 0] fk: 3177.60917292
k: 38 xk: [ 0.4, 0.4, 0] fk: 2783.40481212
k: 45 xk: [ 0.5, 0.5, 0] fk: 2549.35877574
k: 51 xk: [ 0.6, 0.6, 0] fk: 2475.47106376
k: 97 xk: [ 0.4, 0.3, 50] fk: 2325.2315862
k: 105 xk: [ 0.5, 0.4, 50] fk: 1899.75077707
k: 112 xk: [ 0.6, 0.5, 50] fk: 1719.8281361
k: 118 xk: [ 0.7, 0.6, 50] fk: 1715.95584943
k: 119 xk: [ 0.8, 0.6, 50] fk: 1599.23957786
k: 184 xk: [ 0.7, 0.6, 100] fk: 1578.06812826
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (1578.06812826 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 15125.8852796
k: 11 xk: [ 0.1, 0.1, 0] fk: 9179.68854377
k: 21 xk: [ 0.2, 0.2, 0] fk: 7793.61580502
k: 30 xk: [ 0.3, 0.3, 0] fk: 6738.72046287
k: 38 xk: [ 0.4, 0.4, 0] fk: 6015.00251731
k: 45 xk: [ 0.5, 0.5, 0] fk: 5622.46196835
k: 51 xk: [ 0.6, 0.6, 0] fk: 5561.09881598
k: 97 xk: [ 0.4, 0.3, 50] fk: 5279.85483441
k: 105 xk: [ 0.5, 0.4, 50] fk: 4289.19945893
k: 112 xk: [ 0.6, 0.5, 50] fk: 3923.89329825
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (3923.89329825 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 19671.2796207
k: 11 xk: [ 0.1, 0.1, 0] fk: 12173.5168307
k: 21 xk: [ 0.2, 0.2, 0] fk: 10539.1690187
k: 30 xk: [ 0.3, 0.3, 0] fk: 9269.15275435
k: 38 xk: [ 0.4, 0.4, 0] fk: 8363.46803761
k: 45 xk: [ 0.5, 0.5, 0] fk: 7822.1148685
k: 51 xk: [ 0.6, 0.6, 0] fk: 7645.09324701
k: 88 xk: [ 0.3, 0.2, 50] fk: 7582.65938907
k: 97 xk: [ 0.4, 0.3, 50] fk: 5719.6260944
k: 105 xk: [ 0.5, 0.4, 50] fk: 5046.75818588
k: 112 xk: [ 0.6, 0.5, 50] fk: 4839.86358041
k: 113 xk: [ 0.7, 0.5, 50] fk: 4252.26120559
k: 119 xk: [ 0.8, 0.6, 50] fk: 4032.67891609
k: 646 xk: [ 0.7, 0.6, 450] fk: 3988.38799921
k: 712 xk: [ 0.7, 0.6, 500] fk: 3838.2400932
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (3838.2400932 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 9994.98830359
k: 11 xk: [ 0.1, 0.1, 0] fk: 6281.59033399
k: 21 xk: [ 0.2, 0.2, 0] fk: 5241.00997239
k: 30 xk: [ 0.3, 0.3, 0] fk: 4452.03874174
k: 38 xk: [ 0.4, 0.4, 0] fk: 3914.67664204
k: 45 xk: [ 0.5, 0.5, 0] fk: 3628.92367331
k: 51 xk: [ 0.6, 0.6, 0] fk: 3594.77983553
k: 105 xk: [ 0.5, 0.4, 50] fk: 2912.14699341
k: 112 xk: [ 0.6, 0.5, 50] fk: 2644.06774721
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (2644.06774721 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 32826.5944821
k: 11 xk: [ 0.1, 0.1, 0] fk: 23209.1392938
k: 21 xk: [ 0.2, 0.2, 0] fk: 16629.3783666
k: 30 xk: [ 0.3, 0.3, 0] fk: 12249.8987814
k: 38 xk: [ 0.4, 0.4, 0] fk: 10070.7005381
k: 105 xk: [ 0.5, 0.4, 50] fk: 9755.11852756
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (9755.11852756 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 43873.4642648
k: 11 xk: [ 0.1, 0.1, 0] fk: 30410.5958776
k: 21 xk: [ 0.2, 0.2, 0] fk: 21359.933225
k: 30 xk: [ 0.3, 0.3, 0] fk: 15515.4789918
k: 38 xk: [ 0.4, 0.4, 0] fk: 12877.2331781
k: 105 xk: [ 0.5, 0.4, 50] fk: 12849.5775818
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (12849.5775818 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 13778.9159658
k: 11 xk: [ 0.1, 0.1, 0] fk: 10636.9310987
k: 21 xk: [ 0.2, 0.2, 0] fk: 8606.1189946
k: 30 xk: [ 0.3, 0.3, 0] fk: 7057.17631137
k: 38 xk: [ 0.4, 0.4, 0] fk: 5990.10304902
k: 45 xk: [ 0.5, 0.5, 0] fk: 5404.89920756
k: 51 xk: [ 0.6, 0.6, 0] fk: 5301.56478698
k: 118 xk: [ 0.7, 0.6, 50] fk: 5238.06262029
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5238.06262029 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 16210.9940926
k: 11 xk: [ 0.1, 0.1, 0] fk: 10109.8733405
k: 21 xk: [ 0.2, 0.2, 0] fk: 6495.66835891
k: 30 xk: [ 0.3, 0.3, 0] fk: 4390.34421079
k: 38 xk: [ 0.4, 0.4, 0] fk: 3793.90089611
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (3793.90089611 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 60645.9605372
k: 11 xk: [ 0.1, 0.1, 0] fk: 48113.1006427
k: 21 xk: [ 0.2, 0.2, 0] fk: 39162.8316546
k: 30 xk: [ 0.3, 0.3, 0] fk: 32132.7714874
k: 38 xk: [ 0.4, 0.4, 0] fk: 27022.9201412
k: 45 xk: [ 0.5, 0.5, 0] fk: 23833.2776161
k: 51 xk: [ 0.6, 0.6, 0] fk: 22563.8439119
k: 118 xk: [ 0.7, 0.6, 50] fk: 21579.1555957
k: 119 xk: [ 0.8, 0.6, 50] fk: 21459.6612643
k: 184 xk: [ 0.7, 0.6, 100] fk: 21402.1994651
k: 514 xk: [ 0.7, 0.6, 350] fk: 21200.9239497
k: 580 xk: [ 0.7, 0.6, 400] fk: 20868.7931076
k: 646 xk: [ 0.7, 0.6, 450] fk: 20523.091744
k: 712 xk: [ 0.7, 0.6, 500] fk: 20185.9885022
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (20185.9885022 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 27574.9417359
k: 11 xk: [ 0.1, 0.1, 0] fk: 19706.888794
k: 21 xk: [ 0.2, 0.2, 0] fk: 14406.6851767
k: 30 xk: [ 0.3, 0.3, 0] fk: 10696.233357
k: 38 xk: [ 0.4, 0.4, 0] fk: 8575.53333477
k: 45 xk: [ 0.5, 0.5, 0] fk: 8044.58511016
k: 112 xk: [ 0.6, 0.5, 50] fk: 7735.96221516
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (7735.96221516 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23111.0357575
k: 11 xk: [ 0.1, 0.1, 0] fk: 17189.7022675
k: 21 xk: [ 0.2, 0.2, 0] fk: 13805.8676215
k: 30 xk: [ 0.3, 0.3, 0] fk: 11198.6526482
k: 38 xk: [ 0.4, 0.4, 0] fk: 9368.05734785
k: 45 xk: [ 0.5, 0.5, 0] fk: 8314.08172029
k: 51 xk: [ 0.6, 0.6, 0] fk: 8036.72576556
k: 112 xk: [ 0.6, 0.5, 50] fk: 7922.9464435
k: 118 xk: [ 0.7, 0.6, 50] fk: 7599.56509063
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (7599.56509063 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 31430.6075613
k: 11 xk: [ 0.1, 0.1, 0] fk: 25243.6927348
k: 21 xk: [ 0.2, 0.2, 0] fk: 21400.8713774
k: 30 xk: [ 0.3, 0.3, 0] fk: 18146.1033112
k: 38 xk: [ 0.4, 0.4, 0] fk: 15479.3885363
k: 45 xk: [ 0.5, 0.5, 0] fk: 13400.7270526
k: 51 xk: [ 0.6, 0.6, 0] fk: 11910.1188601
k: 56 xk: [ 0.7, 0.7, 0] fk: 11007.5639589
k: 60 xk: [ 0.8, 0.8, 0] fk: 10693.0623488
k: 123 xk: [ 0.8, 0.7, 50] fk: 10632.2809205
k: 127 xk: [ 0.9, 0.8, 50] fk: 10314.7485775
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (10314.7485775 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 35676.0478508
k: 11 xk: [ 0.1, 0.1, 0] fk: 25362.019514
k: 21 xk: [ 0.2, 0.2, 0] fk: 18138.4249451
k: 30 xk: [ 0.3, 0.3, 0] fk: 13491.637874
k: 38 xk: [ 0.4, 0.4, 0] fk: 11421.6583009
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (11421.6583009 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 10160.3919098
k: 11 xk: [ 0.1, 0.1, 0] fk: 7639.30295369
k: 21 xk: [ 0.2, 0.2, 0] fk: 6004.48976447
k: 30 xk: [ 0.3, 0.3, 0] fk: 4726.16150825
k: 38 xk: [ 0.4, 0.4, 0] fk: 3804.31818501
k: 45 xk: [ 0.5, 0.5, 0] fk: 3238.95979477
k: 51 xk: [ 0.6, 0.6, 0] fk: 3030.08633752
k: 118 xk: [ 0.7, 0.6, 50] fk: 2972.50973046
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (2972.50973046 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 37130.156336
k: 11 xk: [ 0.1, 0.1, 0] fk: 30773.5640001
k: 21 xk: [ 0.2, 0.2, 0] fk: 25903.5659598
k: 30 xk: [ 0.3, 0.3, 0] fk: 21678.145292
k: 38 xk: [ 0.4, 0.4, 0] fk: 18097.3019968
k: 45 xk: [ 0.5, 0.5, 0] fk: 15161.036074
k: 51 xk: [ 0.6, 0.6, 0] fk: 12869.3475237
k: 56 xk: [ 0.7, 0.7, 0] fk: 11222.2363459
k: 60 xk: [ 0.8, 0.8, 0] fk: 10219.7025407
k: 63 xk: [ 0.9, 0.9, 0] fk: 9861.74610793
k: 127 xk: [ 0.9, 0.8, 50] fk: 9813.74359751
k: 128 xk: [ 1, 0.8, 50] fk: 9743.51116368
k: 130 xk: [ 1, 0.9, 50] fk: 9494.68476538
k: 196 xk: [ 1, 0.9, 100] fk: 9385.67709387
k: 394 xk: [ 1, 0.9, 250] fk: 9376.14613748
k: 460 xk: [ 1, 0.9, 300] fk: 9297.79110681
k: 526 xk: [ 1, 0.9, 350] fk: 9187.01389933
k: 592 xk: [ 1, 0.9, 400] fk: 9059.85349099
k: 658 xk: [ 1, 0.9, 450] fk: 8928.15534058
k: 724 xk: [ 1, 0.9, 500] fk: 8799.19479648
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (8799.19479648 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 14378.6840735
k: 11 xk: [ 0.1, 0.1, 0] fk: 8399.52791278
k: 21 xk: [ 0.2, 0.2, 0] fk: 5039.32748224
k: 30 xk: [ 0.3, 0.3, 0] fk: 3168.11625177
k: 38 xk: [ 0.4, 0.4, 0] fk: 2785.89422137
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (2785.89422137 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33336.0067229
k: 11 xk: [ 0.1, 0.1, 0] fk: 26602.9947471
k: 21 xk: [ 0.2, 0.2, 0] fk: 21568.1376862
k: 30 xk: [ 0.3, 0.3, 0] fk: 17630.0326789
k: 38 xk: [ 0.4, 0.4, 0] fk: 14788.6797251
k: 45 xk: [ 0.5, 0.5, 0] fk: 13044.0788248
k: 51 xk: [ 0.6, 0.6, 0] fk: 12396.2299781
k: 118 xk: [ 0.7, 0.6, 50] fk: 12070.8047178
k: 580 xk: [ 0.7, 0.6, 400] fk: 11964.2487191
k: 646 xk: [ 0.7, 0.6, 450] fk: 11763.5271407
k: 712 xk: [ 0.7, 0.6, 500] fk: 11565.565111
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (11565.565111 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 74868.9214227
k: 11 xk: [ 0.1, 0.1, 0] fk: 50020.2532151
k: 21 xk: [ 0.2, 0.2, 0] fk: 32447.4626813
k: 30 xk: [ 0.3, 0.3, 0] fk: 21239.765001
k: 38 xk: [ 0.4, 0.4, 0] fk: 16397.160174
k: 105 xk: [ 0.5, 0.4, 50] fk: 16032.8746247
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (16032.8746247 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34510.7229589
k: 11 xk: [ 0.1, 0.1, 0] fk: 26627.6419607
k: 21 xk: [ 0.2, 0.2, 0] fk: 20973.6543214
k: 30 xk: [ 0.3, 0.3, 0] fk: 16839.668889
k: 38 xk: [ 0.4, 0.4, 0] fk: 14225.6856633
k: 45 xk: [ 0.5, 0.5, 0] fk: 13131.7046444
k: 112 xk: [ 0.6, 0.5, 50] fk: 12769.6845137
k: 640 xk: [ 0.6, 0.5, 450] fk: 12732.8788704
k: 706 xk: [ 0.6, 0.5, 500] fk: 12474.6195738
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (12474.6195738 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 20716.7146128
k: 11 xk: [ 0.1, 0.1, 0] fk: 13265.0272157
k: 21 xk: [ 0.2, 0.2, 0] fk: 8727.15753861
k: 30 xk: [ 0.3, 0.3, 0] fk: 5855.29399648
k: 38 xk: [ 0.4, 0.4, 0] fk: 4649.43658932
k: 105 xk: [ 0.5, 0.4, 50] fk: 4505.52171651
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (4505.52171651 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 29155.8504053
k: 11 xk: [ 0.1, 0.1, 0] fk: 22103.0405896
k: 21 xk: [ 0.2, 0.2, 0] fk: 17387.4636785
k: 30 xk: [ 0.3, 0.3, 0] fk: 13912.7472091
k: 38 xk: [ 0.4, 0.4, 0] fk: 11678.8911812
k: 45 xk: [ 0.5, 0.5, 0] fk: 10685.8955949
k: 112 xk: [ 0.6, 0.5, 50] fk: 10476.8925341
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (10476.8925341 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 14516.4590835
k: 11 xk: [ 0.1, 0.1, 0] fk: 10928.5701653
k: 21 xk: [ 0.2, 0.2, 0] fk: 8870.73790487
k: 30 xk: [ 0.3, 0.3, 0] fk: 7268.20609076
k: 38 xk: [ 0.4, 0.4, 0] fk: 6120.97472293
k: 45 xk: [ 0.5, 0.5, 0] fk: 5429.04380138
k: 51 xk: [ 0.6, 0.6, 0] fk: 5192.41332611
k: 118 xk: [ 0.7, 0.6, 50] fk: 5042.48804324
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (5042.48804324 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 141984.64917
k: 11 xk: [ 0.1, 0.1, 0] fk: 102496.261982
k: 21 xk: [ 0.2, 0.2, 0] fk: 73757.7478526
k: 30 xk: [ 0.3, 0.3, 0] fk: 54569.0870801
k: 38 xk: [ 0.4, 0.4, 0] fk: 44930.2796641
k: 45 xk: [ 0.5, 0.5, 0] fk: 44841.3256046
k: 105 xk: [ 0.5, 0.4, 50] fk: 43792.069546
k: 178 xk: [ 0.6, 0.5, 100] fk: 43758.3514842
k: 508 xk: [ 0.6, 0.5, 350] fk: 43350.3215369
k: 567 xk: [ 0.5, 0.4, 400] fk: 43122.8902387
k: 574 xk: [ 0.6, 0.5, 400] fk: 42788.8356293
k: 633 xk: [ 0.5, 0.4, 450] fk: 42272.1784856
k: 640 xk: [ 0.6, 0.5, 450] fk: 42207.259219
k: 699 xk: [ 0.5, 0.4, 500] fk: 41440.4635886
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (41440.4635886 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 112660.585379
k: 11 xk: [ 0.1, 0.1, 0] fk: 81916.0847604
k: 21 xk: [ 0.2, 0.2, 0] fk: 59882.2853129
k: 30 xk: [ 0.3, 0.3, 0] fk: 44909.7311567
k: 38 xk: [ 0.4, 0.4, 0] fk: 36998.4222917
k: 45 xk: [ 0.5, 0.5, 0] fk: 36148.358718
k: 105 xk: [ 0.5, 0.4, 50] fk: 35726.745649
k: 112 xk: [ 0.6, 0.5, 50] fk: 34962.6993467
k: 178 xk: [ 0.6, 0.5, 100] fk: 34894.8449084
k: 508 xk: [ 0.6, 0.5, 350] fk: 34760.0217863
k: 574 xk: [ 0.6, 0.5, 400] fk: 34261.7500718
k: 640 xk: [ 0.6, 0.5, 450] fk: 33743.0944463
k: 706 xk: [ 0.6, 0.5, 500] fk: 33237.5005238
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (33237.5005238 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 66368.7561133
k: 11 xk: [ 0.1, 0.1, 0] fk: 53755.3594536
k: 21 xk: [ 0.2, 0.2, 0] fk: 44470.7985577
k: 30 xk: [ 0.3, 0.3, 0] fk: 36921.030357
k: 38 xk: [ 0.4, 0.4, 0] fk: 31106.0548514
k: 45 xk: [ 0.5, 0.5, 0] fk: 27025.872041
k: 51 xk: [ 0.6, 0.6, 0] fk: 24680.4819256
k: 56 xk: [ 0.7, 0.7, 0] fk: 24069.8845053
k: 118 xk: [ 0.7, 0.6, 50] fk: 24012.000798
k: 123 xk: [ 0.8, 0.7, 50] fk: 23417.6866818
k: 585 xk: [ 0.8, 0.7, 400] fk: 23397.7439182
k: 651 xk: [ 0.8, 0.7, 450] fk: 22993.6831386
k: 717 xk: [ 0.8, 0.7, 500] fk: 22593.3837074
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (22593.3837074 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 22572.9564775
k: 11 xk: [ 0.1, 0.1, 0] fk: 16174.476814
k: 21 xk: [ 0.2, 0.2, 0] fk: 12158.0492815
k: 30 xk: [ 0.3, 0.3, 0] fk: 9363.43259809
k: 38 xk: [ 0.4, 0.4, 0] fk: 7790.62676395
k: 45 xk: [ 0.5, 0.5, 0] fk: 7439.63177903
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (7439.63177903 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 139373.413104
k: 11 xk: [ 0.1, 0.1, 0] fk: 82588.5572885
k: 21 xk: [ 0.2, 0.2, 0] fk: 43957.4912618
k: 30 xk: [ 0.3, 0.3, 0] fk: 21861.0392187
k: 38 xk: [ 0.4, 0.4, 0] fk: 16299.2011591
k: 105 xk: [ 0.5, 0.4, 50] fk: 16203.094648
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (16203.094648 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 188648.374744
k: 11 xk: [ 0.1, 0.1, 0] fk: 126666.314793
k: 21 xk: [ 0.2, 0.2, 0] fk: 82230.6553801
k: 30 xk: [ 0.3, 0.3, 0] fk: 54328.641801
k: 38 xk: [ 0.4, 0.4, 0] fk: 42960.2740553
k: 105 xk: [ 0.5, 0.4, 50] fk: 41876.6996498
k: 501 xk: [ 0.5, 0.4, 350] fk: 41599.970941
k: 567 xk: [ 0.5, 0.4, 400] fk: 40906.2190714
k: 633 xk: [ 0.5, 0.4, 450] fk: 40189.5577024
k: 699 xk: [ 0.5, 0.4, 500] fk: 39490.7756818
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (39490.7756818 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 156060.662069
k: 11 xk: [ 0.1, 0.1, 0] fk: 108659.936595
k: 21 xk: [ 0.2, 0.2, 0] fk: 74627.8960497
k: 30 xk: [ 0.3, 0.3, 0] fk: 53077.5437017
k: 38 xk: [ 0.4, 0.4, 0] fk: 44008.8795512
k: 105 xk: [ 0.5, 0.4, 50] fk: 42703.5361508
k: 106 xk: [ 0.6, 0.4, 50] fk: 42474.8245757
k: 171 xk: [ 0.5, 0.4, 100] fk: 42395.7452627
k: 369 xk: [ 0.5, 0.4, 250] fk: 42169.937648
k: 435 xk: [ 0.5, 0.4, 300] fk: 41735.5489254
k: 501 xk: [ 0.5, 0.4, 350] fk: 41180.3843799
k: 567 xk: [ 0.5, 0.4, 400] fk: 40571.5326684
k: 633 xk: [ 0.5, 0.4, 450] fk: 39955.404079
k: 634 xk: [ 0.6, 0.4, 450] fk: 39924.8496478
k: 699 xk: [ 0.5, 0.4, 500] fk: 39359.1688368
k: 700 xk: [ 0.6, 0.4, 500] fk: 38383.9273767
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (38383.9273767 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 6601.70019207
k: 11 xk: [ 0.1, 0.1, 0] fk: 4502.19260876
k: 21 xk: [ 0.2, 0.2, 0] fk: 3264.61583415
k: 30 xk: [ 0.3, 0.3, 0] fk: 2456.69212947
k: 38 xk: [ 0.4, 0.4, 0] fk: 2078.4214947
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (2078.4214947 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 24536.7604569
k: 11 xk: [ 0.1, 0.1, 0] fk: 17039.4394883
k: 21 xk: [ 0.2, 0.2, 0] fk: 11826.4296404
k: 30 xk: [ 0.3, 0.3, 0] fk: 8506.38965914
k: 38 xk: [ 0.4, 0.4, 0] fk: 7079.31954452
k: 105 xk: [ 0.5, 0.4, 50] fk: 7037.20942265
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (7037.20942265 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23919.0952585
k: 11 xk: [ 0.1, 0.1, 0] fk: 17239.444227
k: 21 xk: [ 0.2, 0.2, 0] fk: 12603.5436644
k: 30 xk: [ 0.3, 0.3, 0] fk: 9547.83288509
k: 38 xk: [ 0.4, 0.4, 0] fk: 8072.31188905
k: 105 xk: [ 0.5, 0.4, 50] fk: 8024.17204304
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (8024.17204304 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 41472.5815614
k: 11 xk: [ 0.1, 0.1, 0] fk: 34081.4966204
k: 21 xk: [ 0.2, 0.2, 0] fk: 28412.6024817
k: 30 xk: [ 0.3, 0.3, 0] fk: 23770.3636236
k: 38 xk: [ 0.4, 0.4, 0] fk: 20154.7800463
k: 45 xk: [ 0.5, 0.5, 0] fk: 17565.8517496
k: 51 xk: [ 0.6, 0.6, 0] fk: 16003.5787336
k: 56 xk: [ 0.7, 0.7, 0] fk: 15467.9609983
k: 118 xk: [ 0.7, 0.6, 50] fk: 15433.1446689
k: 119 xk: [ 0.8, 0.6, 50] fk: 15290.5252441
k: 123 xk: [ 0.8, 0.7, 50] fk: 14946.700503
k: 124 xk: [ 0.9, 0.7, 50] fk: 14751.2291995
k: 189 xk: [ 0.8, 0.7, 100] fk: 14744.3525663
k: 255 xk: [ 0.8, 0.7, 150] fk: 14691.3300938
k: 321 xk: [ 0.8, 0.7, 200] fk: 14653.1869119
k: 387 xk: [ 0.8, 0.7, 250] fk: 14572.0238308
k: 453 xk: [ 0.8, 0.7, 300] fk: 14442.970727
k: 519 xk: [ 0.8, 0.7, 350] fk: 14281.5322654
k: 585 xk: [ 0.8, 0.7, 400] fk: 14104.9531319
k: 651 xk: [ 0.8, 0.7, 450] fk: 13925.9312624
k: 717 xk: [ 0.8, 0.7, 500] fk: 13752.1664933
k: 718 xk: [ 0.9, 0.7, 500] fk: 13663.6136514
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (13663.6136514 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 5334.4090188
k: 11 xk: [ 0.1, 0.1, 0] fk: 3892.03407346
k: 21 xk: [ 0.2, 0.2, 0] fk: 3102.91493374
k: 30 xk: [ 0.3, 0.3, 0] fk: 2514.56856386
k: 38 xk: [ 0.4, 0.4, 0] fk: 2126.99496381
k: 45 xk: [ 0.5, 0.5, 0] fk: 1940.19413361
k: 112 xk: [ 0.6, 0.5, 50] fk: 1817.02546234
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (1817.02546234 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23522.8259239
k: 11 xk: [ 0.1, 0.1, 0] fk: 15367.5082935
k: 21 xk: [ 0.2, 0.2, 0] fk: 10493.8299966
k: 30 xk: [ 0.3, 0.3, 0] fk: 7361.38122012
k: 38 xk: [ 0.4, 0.4, 0] fk: 5970.16196422
k: 105 xk: [ 0.5, 0.4, 50] fk: 5849.24763248
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (5849.24763248 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 10757.5128385
k: 11 xk: [ 0.1, 0.1, 0] fk: 7221.9681308
k: 21 xk: [ 0.2, 0.2, 0] fk: 5413.67329467
k: 30 xk: [ 0.3, 0.3, 0] fk: 4155.74340876
k: 38 xk: [ 0.4, 0.4, 0] fk: 3448.17847307
k: 45 xk: [ 0.5, 0.5, 0] fk: 3290.9784876
k: 105 xk: [ 0.5, 0.4, 50] fk: 3122.47263925
k: 112 xk: [ 0.6, 0.5, 50] fk: 2926.24810737
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (2926.24810737 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 19403.0986304
k: 11 xk: [ 0.1, 0.1, 0] fk: 13922.9525304
k: 21 xk: [ 0.2, 0.2, 0] fk: 11386.9562967
k: 30 xk: [ 0.3, 0.3, 0] fk: 9483.83202166
k: 38 xk: [ 0.4, 0.4, 0] fk: 8213.57970535
k: 45 xk: [ 0.5, 0.5, 0] fk: 7576.19934775
k: 51 xk: [ 0.6, 0.6, 0] fk: 7571.69094886
k: 105 xk: [ 0.5, 0.4, 50] fk: 6866.74574589
k: 112 xk: [ 0.6, 0.5, 50] fk: 6333.24165482
k: 113 xk: [ 0.7, 0.5, 50] fk: 6224.31499972
k: 119 xk: [ 0.8, 0.6, 50] fk: 6142.21820962
k: 184 xk: [ 0.7, 0.6, 100] fk: 6134.70123498
k: 646 xk: [ 0.7, 0.6, 450] fk: 6002.15901004
k: 712 xk: [ 0.7, 0.6, 500] fk: 5870.51433452
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (5870.51433452 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33974.9388195
k: 11 xk: [ 0.1, 0.1, 0] fk: 25528.2069218
k: 21 xk: [ 0.2, 0.2, 0] fk: 19638.4747617
k: 30 xk: [ 0.3, 0.3, 0] fk: 15475.7777018
k: 38 xk: [ 0.4, 0.4, 0] fk: 13040.115742
k: 45 xk: [ 0.5, 0.5, 0] fk: 12331.4888823
k: 112 xk: [ 0.6, 0.5, 50] fk: 11851.5207664
k: 640 xk: [ 0.6, 0.5, 450] fk: 11649.276442
k: 706 xk: [ 0.6, 0.5, 500] fk: 11425.4784271
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (11425.4784271 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 34181.7067805
k: 11 xk: [ 0.1, 0.1, 0] fk: 26775.7091908
k: 21 xk: [ 0.2, 0.2, 0] fk: 21469.6998182
k: 30 xk: [ 0.3, 0.3, 0] fk: 17434.5259793
k: 38 xk: [ 0.4, 0.4, 0] fk: 14670.1876739
k: 45 xk: [ 0.5, 0.5, 0] fk: 13176.6849021
k: 51 xk: [ 0.6, 0.6, 0] fk: 12954.0176639
k: 112 xk: [ 0.6, 0.5, 50] fk: 12686.3461396
k: 118 xk: [ 0.7, 0.6, 50] fk: 12488.2334793
k: 184 xk: [ 0.7, 0.6, 100] fk: 12462.5476567
k: 514 xk: [ 0.7, 0.6, 350] fk: 12451.6450503
k: 580 xk: [ 0.7, 0.6, 400] fk: 12257.2630157
k: 646 xk: [ 0.7, 0.6, 450] fk: 12053.1044043
k: 712 xk: [ 0.7, 0.6, 500] fk: 11852.9614606
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (11852.9614606 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 21988.153738
k: 11 xk: [ 0.1, 0.1, 0] fk: 17025.9462156
k: 21 xk: [ 0.2, 0.2, 0] fk: 13688.7683468
k: 30 xk: [ 0.3, 0.3, 0] fk: 11099.2718218
k: 38 xk: [ 0.4, 0.4, 0] fk: 9257.45664058
k: 45 xk: [ 0.5, 0.5, 0] fk: 8163.32280316
k: 51 xk: [ 0.6, 0.6, 0] fk: 7816.87030954
k: 118 xk: [ 0.7, 0.6, 50] fk: 7688.99026335
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (7688.99026335 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 30593.5851764
k: 11 xk: [ 0.1, 0.1, 0] fk: 22382.0755004
k: 21 xk: [ 0.2, 0.2, 0] fk: 16496.6955823
k: 30 xk: [ 0.3, 0.3, 0] fk: 12423.6083422
k: 38 xk: [ 0.4, 0.4, 0] fk: 10162.8137804
k: 45 xk: [ 0.5, 0.5, 0] fk: 9714.3118966
k: 112 xk: [ 0.6, 0.5, 50] fk: 9648.78485307
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (9648.78485307 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 28846.7259313
k: 11 xk: [ 0.1, 0.1, 0] fk: 22784.4819863
k: 21 xk: [ 0.2, 0.2, 0] fk: 18276.2235486
k: 30 xk: [ 0.3, 0.3, 0] fk: 14796.7706129
k: 38 xk: [ 0.4, 0.4, 0] fk: 12346.123179
k: 45 xk: [ 0.5, 0.5, 0] fk: 10924.281247
k: 51 xk: [ 0.6, 0.6, 0] fk: 10531.2448169
k: 118 xk: [ 0.7, 0.6, 50] fk: 10227.391399
k: 514 xk: [ 0.7, 0.6, 350] fk: 10219.9522354
k: 580 xk: [ 0.7, 0.6, 400] fk: 10063.827616
k: 646 xk: [ 0.7, 0.6, 450] fk: 9899.71413359
k: 712 xk: [ 0.7, 0.6, 500] fk: 9738.30739712
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (9738.30739712 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 70925.8752768
k: 11 xk: [ 0.1, 0.1, 0] fk: 50121.3023587
k: 21 xk: [ 0.2, 0.2, 0] fk: 35169.0237864
k: 30 xk: [ 0.3, 0.3, 0] fk: 25156.2488925
k: 38 xk: [ 0.4, 0.4, 0] fk: 20082.977677
k: 45 xk: [ 0.5, 0.5, 0] fk: 19949.2101398
k: 105 xk: [ 0.5, 0.4, 50] fk: 19759.5193462
k: 112 xk: [ 0.6, 0.5, 50] fk: 19593.0384237
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (19593.0384237 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 59467.0252757
k: 11 xk: [ 0.1, 0.1, 0] fk: 46541.0137297
k: 21 xk: [ 0.2, 0.2, 0] fk: 37265.7829545
k: 30 xk: [ 0.3, 0.3, 0] fk: 30315.9930593
k: 38 xk: [ 0.4, 0.4, 0] fk: 25691.6440441
k: 45 xk: [ 0.5, 0.5, 0] fk: 23392.7359089
k: 112 xk: [ 0.6, 0.5, 50] fk: 22947.5106193
k: 118 xk: [ 0.7, 0.6, 50] fk: 22935.0690528
k: 712 xk: [ 0.7, 0.6, 500] fk: 22698.231745
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (22698.231745 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 42012.5196458
k: 11 xk: [ 0.1, 0.1, 0] fk: 35441.5437671
k: 21 xk: [ 0.2, 0.2, 0] fk: 30787.8782669
k: 30 xk: [ 0.3, 0.3, 0] fk: 26628.809577
k: 38 xk: [ 0.4, 0.4, 0] fk: 22964.3376973
k: 45 xk: [ 0.5, 0.5, 0] fk: 19794.462628
k: 51 xk: [ 0.6, 0.6, 0] fk: 17119.1843689
k: 56 xk: [ 0.7, 0.7, 0] fk: 14938.5029202
k: 60 xk: [ 0.8, 0.8, 0] fk: 13252.4182817
k: 63 xk: [ 0.9, 0.9, 0] fk: 12060.9304535
k: 65 xk: [ 1, 1, 0] fk: 11364.0394357
k: 196 xk: [ 1, 0.9, 100] fk: 11239.6178458
k: 262 xk: [ 1, 0.9, 150] fk: 11216.0639123
k: 394 xk: [ 1, 0.9, 250] fk: 11167.4168591
k: 460 xk: [ 1, 0.9, 300] fk: 11058.9135502
k: 526 xk: [ 1, 0.9, 350] fk: 10909.2485252
k: 592 xk: [ 1, 0.9, 400] fk: 10739.170682
k: 658 xk: [ 1, 0.9, 450] fk: 10564.1801899
k: 724 xk: [ 1, 0.9, 500] fk: 10393.7520518
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (10393.7520518 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 53091.4390749
k: 11 xk: [ 0.1, 0.1, 0] fk: 39275.0806006
k: 21 xk: [ 0.2, 0.2, 0] fk: 29794.4782661
k: 30 xk: [ 0.3, 0.3, 0] fk: 23208.0639422
k: 38 xk: [ 0.4, 0.4, 0] fk: 19515.837629
k: 45 xk: [ 0.5, 0.5, 0] fk: 18717.7993265
k: 112 xk: [ 0.6, 0.5, 50] fk: 18073.4412799
k: 706 xk: [ 0.6, 0.5, 500] fk: 17986.8784264
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (17986.8784264 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 100711.310967
k: 11 xk: [ 0.1, 0.1, 0] fk: 71913.7189589
k: 21 xk: [ 0.2, 0.2, 0] fk: 51365.1561599
k: 30 xk: [ 0.3, 0.3, 0] fk: 37700.7354138
k: 38 xk: [ 0.4, 0.4, 0] fk: 30920.4567207
k: 105 xk: [ 0.5, 0.4, 50] fk: 30661.3887873
k: 112 xk: [ 0.6, 0.5, 50] fk: 30638.3847692
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (30638.3847692 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 33350.0780338
k: 11 xk: [ 0.1, 0.1, 0] fk: 24327.8524766
k: 21 xk: [ 0.2, 0.2, 0] fk: 18354.0614007
k: 30 xk: [ 0.3, 0.3, 0] fk: 14258.1798916
k: 38 xk: [ 0.4, 0.4, 0] fk: 12040.2079493
k: 45 xk: [ 0.5, 0.5, 0] fk: 11700.1455739
k: 105 xk: [ 0.5, 0.4, 50] fk: 11525.6830892
k: 112 xk: [ 0.6, 0.5, 50] fk: 11173.4173202
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (11173.4173202 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 37039.1682285
k: 11 xk: [ 0.1, 0.1, 0] fk: 28150.8425759
k: 21 xk: [ 0.2, 0.2, 0] fk: 23100.413622
k: 30 xk: [ 0.3, 0.3, 0] fk: 19184.0614291
k: 38 xk: [ 0.4, 0.4, 0] fk: 16401.7859973
k: 45 xk: [ 0.5, 0.5, 0] fk: 14753.5873266
k: 51 xk: [ 0.6, 0.6, 0] fk: 14239.4654169
k: 112 xk: [ 0.6, 0.5, 50] fk: 13064.6927845
k: 113 xk: [ 0.7, 0.5, 50] fk: 12718.7772015
k: 119 xk: [ 0.8, 0.6, 50] fk: 12177.95191
k: 250 xk: [ 0.7, 0.6, 150] fk: 12144.3380077
k: 448 xk: [ 0.7, 0.6, 300] fk: 12081.3797866
k: 514 xk: [ 0.7, 0.6, 350] fk: 11902.9916576
k: 580 xk: [ 0.7, 0.6, 400] fk: 11693.5422746
k: 646 xk: [ 0.7, 0.6, 450] fk: 11480.4513304
k: 712 xk: [ 0.7, 0.6, 500] fk: 11279.6785371
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (11279.6785371 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 63963.0178642
k: 11 xk: [ 0.1, 0.1, 0] fk: 46796.1428101
k: 21 xk: [ 0.2, 0.2, 0] fk: 34677.850792
k: 30 xk: [ 0.3, 0.3, 0] fk: 26224.6677409
k: 38 xk: [ 0.4, 0.4, 0] fk: 21436.5936568
k: 45 xk: [ 0.5, 0.5, 0] fk: 20313.6285396
k: 112 xk: [ 0.6, 0.5, 50] fk: 20278.3155916
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20278.3155916 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 90916.0115374
k: 11 xk: [ 0.1, 0.1, 0] fk: 71705.5146785
k: 21 xk: [ 0.2, 0.2, 0] fk: 56997.3375513
k: 30 xk: [ 0.3, 0.3, 0] fk: 46016.4722501
k: 38 xk: [ 0.4, 0.4, 0] fk: 38762.918775
k: 45 xk: [ 0.5, 0.5, 0] fk: 35236.6771259
k: 112 xk: [ 0.6, 0.5, 50] fk: 34188.4896806
k: 113 xk: [ 0.7, 0.5, 50] fk: 33819.1988486
k: 178 xk: [ 0.6, 0.5, 100] fk: 33794.8932729
k: 244 xk: [ 0.6, 0.5, 150] fk: 33676.3255862
k: 310 xk: [ 0.6, 0.5, 200] fk: 33558.5788719
k: 376 xk: [ 0.6, 0.5, 250] fk: 33334.9601506
k: 442 xk: [ 0.6, 0.5, 300] fk: 33005.549868
k: 508 xk: [ 0.6, 0.5, 350] fk: 32608.001438
k: 574 xk: [ 0.6, 0.5, 400] fk: 32180.5447053
k: 640 xk: [ 0.6, 0.5, 450] fk: 31750.4489885
k: 641 xk: [ 0.7, 0.5, 450] fk: 31264.4672852
k: 707 xk: [ 0.7, 0.5, 500] fk: 30183.0670161
k: 708 xk: [ 0.8, 0.5, 500] fk: 30088.8835863
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (30088.8835863 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 55156.7500081
k: 11 xk: [ 0.1, 0.1, 0] fk: 44197.6357673
k: 21 xk: [ 0.2, 0.2, 0] fk: 36342.4817413
k: 30 xk: [ 0.3, 0.3, 0] fk: 30062.8841214
k: 38 xk: [ 0.4, 0.4, 0] fk: 25358.8429074
k: 45 xk: [ 0.5, 0.5, 0] fk: 22230.3580994
k: 51 xk: [ 0.6, 0.6, 0] fk: 20677.4296974
k: 118 xk: [ 0.7, 0.6, 50] fk: 19806.6951545
k: 119 xk: [ 0.8, 0.6, 50] fk: 19796.7080517
k: 124 xk: [ 0.9, 0.7, 50] fk: 19757.0871992
k: 184 xk: [ 0.7, 0.6, 100] fk: 19723.0448939
k: 189 xk: [ 0.8, 0.7, 100] fk: 19719.2766718
k: 453 xk: [ 0.8, 0.7, 300] fk: 19705.3141399
k: 514 xk: [ 0.7, 0.6, 350] fk: 19645.7513373
k: 519 xk: [ 0.8, 0.7, 350] fk: 19483.2623741
k: 580 xk: [ 0.7, 0.6, 400] fk: 19303.3400585
k: 585 xk: [ 0.8, 0.7, 400] fk: 19222.9474968
k: 646 xk: [ 0.7, 0.6, 450] fk: 18944.5458109
k: 712 xk: [ 0.7, 0.6, 500] fk: 18593.1496867
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (18593.1496867 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 27563.6493743
k: 11 xk: [ 0.1, 0.1, 0] fk: 19619.2607888
k: 21 xk: [ 0.2, 0.2, 0] fk: 14605.6829403
k: 30 xk: [ 0.3, 0.3, 0] fk: 11180.1608592
k: 38 xk: [ 0.4, 0.4, 0] fk: 9342.69454548
k: 45 xk: [ 0.5, 0.5, 0] fk: 9093.28399919
k: 112 xk: [ 0.6, 0.5, 50] fk: 8786.00955241
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (8786.00955241 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 13953.1286165
k: 11 xk: [ 0.1, 0.1, 0] fk: 9471.89249067
k: 21 xk: [ 0.2, 0.2, 0] fk: 6648.1115501
k: 30 xk: [ 0.3, 0.3, 0] fk: 4791.10995168
k: 38 xk: [ 0.4, 0.4, 0] fk: 3900.88769539
k: 105 xk: [ 0.5, 0.4, 50] fk: 3896.91040853
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (3896.91040853 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 120128.634826
k: 11 xk: [ 0.1, 0.1, 0] fk: 94453.6140658
k: 21 xk: [ 0.2, 0.2, 0] fk: 74670.4729124
k: 30 xk: [ 0.3, 0.3, 0] fk: 60096.987735
k: 38 xk: [ 0.4, 0.4, 0] fk: 50733.1585335
k: 45 xk: [ 0.5, 0.5, 0] fk: 46578.9853079
k: 112 xk: [ 0.6, 0.5, 50] fk: 45109.46671
k: 113 xk: [ 0.7, 0.5, 50] fk: 44200.3238038
k: 114 xk: [ 0.8, 0.5, 50] fk: 43739.5102188
k: 115 xk: [ 0.9, 0.5, 50] fk: 43637.8926163
k: 179 xk: [ 0.7, 0.5, 100] fk: 43518.5353788
k: 245 xk: [ 0.7, 0.5, 150] fk: 43347.625121
k: 310 xk: [ 0.6, 0.5, 200] fk: 43298.6048387
k: 311 xk: [ 0.7, 0.5, 200] fk: 43031.2887791
k: 376 xk: [ 0.6, 0.5, 250] fk: 42869.5513402
k: 377 xk: [ 0.7, 0.5, 250] fk: 42385.9741185
k: 443 xk: [ 0.7, 0.5, 300] fk: 41467.1658014
k: 509 xk: [ 0.7, 0.5, 350] fk: 40393.1250163
k: 510 xk: [ 0.8, 0.5, 350] fk: 40207.7972023
k: 575 xk: [ 0.7, 0.5, 400] fk: 39266.2193497
k: 576 xk: [ 0.8, 0.5, 400] fk: 38366.6975432
k: 577 xk: [ 0.9, 0.5, 400] fk: 38129.0304728
k: 637 xk: [ 0.9, 0.4, 450] fk: 37502.020629
k: 638 xk: [ 1, 0.4, 450] fk: 36684.3465748
k: 642 xk: [ 0.8, 0.5, 450] fk: 36561.9850605
k: 643 xk: [ 0.9, 0.5, 450] fk: 35663.212635
k: 644 xk: [ 1, 0.5, 450] fk: 35261.0625351
k: 703 xk: [ 0.9, 0.4, 500] fk: 33800.4156086
k: 704 xk: [ 1, 0.4, 500] fk: 32446.4930098
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (32446.4930098 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 29989.6643315
k: 11 xk: [ 0.1, 0.1, 0] fk: 24493.7243466
k: 21 xk: [ 0.2, 0.2, 0] fk: 20773.7342534
k: 30 xk: [ 0.3, 0.3, 0] fk: 17631.3089668
k: 38 xk: [ 0.4, 0.4, 0] fk: 15066.4484869
k: 45 xk: [ 0.5, 0.5, 0] fk: 13079.1528135
k: 51 xk: [ 0.6, 0.6, 0] fk: 11669.4219468
k: 56 xk: [ 0.7, 0.7, 0] fk: 10837.2558868
k: 60 xk: [ 0.8, 0.8, 0] fk: 10582.6546333
k: 123 xk: [ 0.8, 0.7, 50] fk: 10290.8179116
k: 124 xk: [ 0.9, 0.7, 50] fk: 10241.7612886
k: 127 xk: [ 0.9, 0.8, 50] fk: 10081.375238
k: 128 xk: [ 1, 0.8, 50] fk: 9970.63388806
k: 193 xk: [ 0.9, 0.8, 100] fk: 9953.03390195
k: 523 xk: [ 0.9, 0.8, 350] fk: 9845.80025691
k: 589 xk: [ 0.9, 0.8, 400] fk: 9706.58985762
k: 655 xk: [ 0.9, 0.8, 450] fk: 9561.17530914
k: 721 xk: [ 0.9, 0.8, 500] fk: 9419.24395345
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (9419.24395345 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 48183.6562985
k: 11 xk: [ 0.1, 0.1, 0] fk: 38628.676714
k: 21 xk: [ 0.2, 0.2, 0] fk: 31372.8116825
k: 30 xk: [ 0.3, 0.3, 0] fk: 25656.0239004
k: 38 xk: [ 0.4, 0.4, 0] fk: 21478.3133675
k: 45 xk: [ 0.5, 0.5, 0] fk: 18839.6800839
k: 51 xk: [ 0.6, 0.6, 0] fk: 17740.1240497
k: 118 xk: [ 0.7, 0.6, 50] fk: 17102.5703553
k: 119 xk: [ 0.8, 0.6, 50] fk: 16890.2032632
k: 184 xk: [ 0.7, 0.6, 100] fk: 16877.3308178
k: 250 xk: [ 0.7, 0.6, 150] fk: 16836.2500521
k: 316 xk: [ 0.7, 0.6, 200] fk: 16806.0636164
k: 382 xk: [ 0.7, 0.6, 250] fk: 16715.3687932
k: 448 xk: [ 0.7, 0.6, 300] fk: 16560.590317
k: 514 xk: [ 0.7, 0.6, 350] fk: 16363.2026398
k: 580 xk: [ 0.7, 0.6, 400] fk: 16146.0741875
k: 646 xk: [ 0.7, 0.6, 450] fk: 15925.7716999
k: 712 xk: [ 0.7, 0.6, 500] fk: 15712.2251116
k: 713 xk: [ 0.8, 0.6, 500] fk: 15598.2506628
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (15598.2506628 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 23132.7425346
k: 11 xk: [ 0.1, 0.1, 0] fk: 18898.2221552
k: 21 xk: [ 0.2, 0.2, 0] fk: 16083.495992
k: 30 xk: [ 0.3, 0.3, 0] fk: 13644.2359594
k: 38 xk: [ 0.4, 0.4, 0] fk: 11580.4420576
k: 45 xk: [ 0.5, 0.5, 0] fk: 9892.11428644
k: 51 xk: [ 0.6, 0.6, 0] fk: 8579.25264605
k: 56 xk: [ 0.7, 0.7, 0] fk: 7641.85713637
k: 60 xk: [ 0.8, 0.8, 0] fk: 7079.92775742
k: 63 xk: [ 0.9, 0.9, 0] fk: 6893.46450918
k: 127 xk: [ 0.9, 0.8, 50] fk: 6656.50335438
k: 128 xk: [ 1, 0.8, 50] fk: 6569.96343998
k: 130 xk: [ 1, 0.9, 50] fk: 6511.67271166
k: 196 xk: [ 1, 0.9, 100] fk: 6394.56669306
k: 460 xk: [ 1, 0.9, 300] fk: 6377.18229176
k: 526 xk: [ 1, 0.9, 350] fk: 6301.33549671
k: 592 xk: [ 1, 0.9, 400] fk: 6211.3397401
k: 658 xk: [ 1, 0.9, 450] fk: 6117.57577408
k: 724 xk: [ 1, 0.9, 500] fk: 6026.3625449
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (6026.3625449 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 36898.88387
k: 11 xk: [ 0.1, 0.1, 0] fk: 29188.1831019
k: 21 xk: [ 0.2, 0.2, 0] fk: 24860.7578457
k: 30 xk: [ 0.3, 0.3, 0] fk: 21206.8409318
k: 38 xk: [ 0.4, 0.4, 0] fk: 18226.4323603
k: 45 xk: [ 0.5, 0.5, 0] fk: 15919.532131
k: 51 xk: [ 0.6, 0.6, 0] fk: 14286.1402441
k: 56 xk: [ 0.7, 0.7, 0] fk: 13326.2566994
k: 60 xk: [ 0.8, 0.8, 0] fk: 13039.8814971
k: 118 xk: [ 0.7, 0.6, 50] fk: 12811.8124433
k: 119 xk: [ 0.8, 0.6, 50] fk: 12375.3154184
k: 123 xk: [ 0.8, 0.7, 50] fk: 11988.5078469
k: 124 xk: [ 0.9, 0.7, 50] fk: 11436.4590923
k: 128 xk: [ 1, 0.8, 50] fk: 11243.4810401
k: 259 xk: [ 0.9, 0.8, 150] fk: 11105.7752381
k: 325 xk: [ 0.9, 0.8, 200] fk: 11051.7077817
k: 391 xk: [ 0.9, 0.8, 250] fk: 10993.9748609
k: 457 xk: [ 0.9, 0.8, 300] fk: 10899.6369177
k: 523 xk: [ 0.9, 0.8, 350] fk: 10776.8804808
k: 589 xk: [ 0.9, 0.8, 400] fk: 10642.5952745
k: 655 xk: [ 0.9, 0.8, 450] fk: 10510.1871037
k: 717 xk: [ 0.8, 0.7, 500] fk: 10507.9518554
k: 721 xk: [ 0.9, 0.8, 500] fk: 10387.4857752
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (10387.4857752 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 40987.1607828
k: 11 xk: [ 0.1, 0.1, 0] fk: 25529.4062284
k: 21 xk: [ 0.2, 0.2, 0] fk: 24097.104562
k: 30 xk: [ 0.3, 0.3, 0] fk: 23178.8819216
k: 38 xk: [ 0.4, 0.4, 0] fk: 22774.7383073
k: 78 xk: [ 0.2, 0.1, 50] fk: 9343.70371073
k: 88 xk: [ 0.3, 0.2, 50] fk: 7071.15566351
k: 98 xk: [ 0.5, 0.3, 50] fk: 4761.48241482
k: 107 xk: [ 0.7, 0.4, 50] fk: 4263.10759954
k: 303 xk: [ 0.5, 0.4, 200] fk: 4183.76511539
k: 369 xk: [ 0.5, 0.4, 250] fk: 4153.73695834
k: 435 xk: [ 0.5, 0.4, 300] fk: 4107.24479155
k: 501 xk: [ 0.5, 0.4, 350] fk: 4029.69779886
k: 567 xk: [ 0.5, 0.4, 400] fk: 3979.30730967
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (3979.30730967 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 45789.3602829
k: 11 xk: [ 0.1, 0.1, 0] fk: 29494.8844257
k: 21 xk: [ 0.2, 0.2, 0] fk: 28976.1193259
k: 30 xk: [ 0.3, 0.3, 0] fk: 28735.4751754
k: 78 xk: [ 0.2, 0.1, 50] fk: 2451.05634104
k: 89 xk: [ 0.4, 0.2, 50] fk: 1867.24382377
k: 99 xk: [ 0.6, 0.3, 50] fk: 1589.46083246
k: 172 xk: [ 0.6, 0.4, 100] fk: 1525.08845363
k: 295 xk: [ 0.4, 0.3, 200] fk: 1472.75893229
k: 493 xk: [ 0.4, 0.3, 350] fk: 1414.63588413
k: 559 xk: [ 0.4, 0.3, 400] fk: 1398.49754914
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (1398.49754914 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 55284.1384162
k: 11 xk: [ 0.1, 0.1, 0] fk: 42669.3368942
k: 21 xk: [ 0.2, 0.2, 0] fk: 42512.0085314
k: 78 xk: [ 0.2, 0.1, 50] fk: 8398.34161247
k: 79 xk: [ 0.3, 0.1, 50] fk: 678.306727736
k: 91 xk: [ 0.6, 0.2, 50] fk: 481.165074918
k: 617 xk: [ 0.4, 0.2, 450] fk: 324.266881746
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (324.266881746 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 1331 grid nodes.
k: 0 xk: [ 0, 0, 0] fk: 135177.865875
k: 11 xk: [ 0.1, 0.1, 0] fk: 113890.174458
k: 21 xk: [ 0.2, 0.2, 0] fk: 111502.715523
k: 30 xk: [ 0.3, 0.3, 0] fk: 110854.851081
k: 67 xk: [ 0.1, 0, 50] fk: 105182.962156
k: 68 xk: [ 0.2, 0, 50] fk: 104341.742462
k: 69 xk: [ 0.3, 0, 50] fk: 103533.319346
k: 70 xk: [ 0.4, 0, 50] fk: 102757.692809
k: 71 xk: [ 0.5, 0, 50] fk: 102014.86285
k: 72 xk: [ 0.6, 0, 50] fk: 101304.829469
k: 73 xk: [ 0.7, 0, 50] fk: 100627.592667
k: 74 xk: [ 0.8, 0, 50] fk: 99983.1524427
k: 75 xk: [ 0.9, 0, 50] fk: 99371.5087972
k: 76 xk: [ 1, 0, 50] fk: 98792.66173
k: 78 xk: [ 0.2, 0.1, 50] fk: 55403.4284419
k: 79 xk: [ 0.3, 0.1, 50] fk: 27291.6361469
k: 80 xk: [ 0.4, 0.1, 50] fk: 13590.586114
k: 81 xk: [ 0.5, 0.1, 50] fk: 7259.90901534
k: 82 xk: [ 0.6, 0.1, 50] fk: 4891.37294384
k: 83 xk: [ 0.7, 0.1, 50] fk: 4718.15300458
k: 95 xk: [ 1, 0.2, 50] fk: 4245.32591594
k: 158 xk: [ 0.7, 0.2, 100] fk: 2567.55437739
k: 159 xk: [ 0.8, 0.2, 100] fk: 1678.49271556
k: 224 xk: [ 0.7, 0.2, 150] fk: 1626.67682421
k: 289 xk: [ 0.6, 0.2, 200] fk: 1501.94911645
k: 355 xk: [ 0.6, 0.2, 250] fk: 1406.6013805
k: 477 xk: [ 0.5, 0.1, 350] fk: 1201.31381554
k: 543 xk: [ 0.5, 0.1, 400] fk: 432.901741704
k: 665 xk: [ 0.5, 0, 500] fk: 319.668092524
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (319.668092524 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 15975.606507417642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
15975.6065074
Parameter values: [0.82865307650856879, 0.14397903250300112,
3502.5080551719425]
Function value: 6.952075672567229e-12
Iterations: 12
Function calls: 25
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.286530765085688e-01, 1.439790325030011e-01,
3.502508055171942e+03])fk: 6.952075672567229e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82865, 0.14398, 3502.5] fk:
6.95207567257e-12
Parameter values: [0.82865307312584469, 0.1439790164797379,
3502.5083981630942]
Function value: 1.7449225470451148e-24
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.286530731258447e-01, 1.439790164797379e-01,
3.502508398163094e+03])fk: 1.7449225470451148e-24
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82865, 0.14398, 3502.5] fk:
1.74492254705e-24
Parameter values: [0.82865307312584324, 0.14397901647972988,
3502.5083981632629]
Function value: 1.3668834605337371e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.286530731258432e-01, 1.439790164797299e-01,
3.502508398163263e+03])fk: 1.3668834605337371e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82865, 0.14398, 3502.5] fk:
1.36688346053e-27
Parameter values: [0.82865307312584313, 0.14397901647972991,
3502.5083981632629]
Function value: 0.0
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82865307312584313, 0.14397901647972991,
3502.5083981632629]
Function value: 0.0
Iterations: 15
Function calls: 35
Gradient calls: 19
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 23255.004731841487
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
23255.0047318
Parameter values: [0.86187683113455049, 0.10497112953054878,
4023.3589838499247]
Function value: 6.5993754454172712e-18
Iterations: 12
Function calls: 26
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.618768311345505e-01, 1.049711295305488e-01,
4.023358983849925e+03])fk: 6.5993754454172712e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86188, 0.10497, 4023.4] fk:
6.59937544542e-18
Parameter values: [0.86187683113294666, 0.10497112950602976,
4023.3589843152049]
Function value: 2.412208915217923e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.618768311329467e-01, 1.049711295060298e-01,
4.023358984315205e+03])fk: 2.412208915217923e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86188, 0.10497, 4023.4] fk:
2.41220891522e-28
Parameter values: [0.86187683113294666, 0.10497112950602976,
4023.3589843152049]
Function value: 2.412208915217923e-28
Iterations: 1
Function calls: 44
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.86187683113294666, 0.10497112950602976,
4023.3589843152049]
Function value: 2.412208915217923e-28
Iterations: 14
Function calls: 73
Gradient calls: 17
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value
(2.41220891522e-28 < None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 14535.724967717997
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
14535.7249677
Parameter values: [0.8614932956646707, -0.0012307288407544836,
5829.6370975338386]
Function value: 5.298829325867862
Iterations: 12
Function calls: 25
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.614932956646707e-01, -1.230728840754484e-03,
5.829637097533839e+03])fk: 5.223094651894618
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86149, -0.0012307, 5829.6] fk:
5.52603334779
Parameter values: [0.86138553690121455, -1.5180506467845573e-05,
5808.9670579973663]
Function value: 5.3764250242954974
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.613855369012146e-01, -1.518050646784557e-05,
5.808967057997366e+03])fk: 5.3745336708051115
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86139, -1.5181e-05, 5809] fk:
5.37649415863
Parameter values: [0.86138420687701844, -9.533104687087039e-08,
5808.7104741109833]
Function value: 5.3764483584938443
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.613842068770184e-01, -9.533104687087039e-08,
5.808710474110983e+03])fk: 5.3764363345746471
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86138, -9.5331e-08, 5808.7] fk:
5.37644836395
Parameter values: [0.86138419849895087, -3.0031836797776553e-10,
5808.7088577274335]
Function value: 5.3764483603228825
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.613841984989509e-01, -3.003183679777655e-10,
5.808708857727433e+03])fk: 5.3764483224385495
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86138, -3.0032e-10, 5808.7] fk:
5.37644836032
Parameter values: [0.86138419847251979, -4.7392779228072318e-13,
5808.7088526273301]
Function value: 5.3764483603229056
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.613841984725198e-01, -4.739277922807232e-13,
5.808708852627330e+03])fk: 5.3764483602631206
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86138, -4.7393e-13, 5808.7] fk:
5.37644836032
Parameter values: [0.86138419847251979, -4.7378870056273515e-13,
5808.7088526273283]
Function value: 5.3764483603228665
Iterations: 4
Function calls: 70
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 6 xk: array([ 8.613841984725198e-01, -4.737887005627352e-13,
5.808708852627328e+03])fk: 5.3764483602630992
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86138, -4.7379e-13, 5808.7] fk:
5.37644836032
Parameter values: [0.86138419847251979, -4.7378802307013413e-13,
5808.7088526273283]
Function value: 5.3764483603228665
Iterations: 1
Function calls: 23
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.86138419847251979, -4.7378802307013413e-13,
5808.7088526273283]
Function value: 5.3764483602630992
Iterations: 23
Function calls: 134
Gradient calls: 30
Hessian calls: 23
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (5.37644836026 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 9162.3053340431215
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
9162.30533404
Parameter values: [0.82084923217659234, 0.086031350194222797,
3847.2190073248985]
Function value: 1.552376008240791e-15
Iterations: 17
Function calls: 40
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.208492321765923e-01, 8.603135019422280e-02,
3.847219007324898e+03])fk: 1.552376008240791e-15
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82085, 0.086031, 3847.2] fk:
1.55237600824e-15
Parameter values: [0.82084923214910988, 0.086031349852922392,
3847.2190140033213]
Function value: 1.1008361962658263e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.208492321491099e-01, 8.603134985292239e-02,
3.847219014003321e+03])fk: 1.1008361962658263e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82085, 0.086031, 3847.2] fk:
1.10083619627e-27
Parameter values: [0.82084923214910999, 0.086031349852922392,
3847.2190140033213]
Function value: 4.7898602105575418e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82084923214910999, 0.086031349852922392,
3847.2190140033213]
Function value: 4.7898602105575418e-28
Iterations: 19
Function calls: 46
Gradient calls: 22
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value
(4.78986021056e-28 < None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 10343.212446531312
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
10343.2124465
Parameter values: [0.84762179079657063, 0.11362194347277729,
3994.3561472711085]
Function value: 3.376858076632351e-13
Iterations: 19
Function calls: 49
Gradient calls: 20
Hessian calls: 19
Warning: None
k: 1 xk: array([ 8.476217907965706e-01, 1.136219434727773e-01,
3.994356147271109e+03])fk: 3.376858076632351e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84762, 0.11362, 3994.4] fk:
3.37685807663e-13
Parameter values: [0.84762179053045172, 0.11362193791960266,
3994.3562548946825]
Function value: 4.0784575750113007e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.476217905304517e-01, 1.136219379196027e-01,
3.994356254894682e+03])fk: 4.0784575750113007e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84762, 0.11362, 3994.4] fk:
4.07845757501e-27
Parameter values: [0.84762179053045161, 0.11362193791960201,
3994.3562548946943]
Function value: 1.9503246763151302e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84762179053045161, 0.11362193791960201,
3994.3562548946943]
Function value: 1.9503246763151302e-27
Iterations: 21
Function calls: 55
Gradient calls: 24
Hessian calls: 21
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value
(1.95032467632e-27 < None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 8384.9214995563452
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
8384.92149956
Parameter values: [0.82057772296143994, 0.087187001504548695,
4374.817781297008]
Function value: 3.2155373234113668e-12
Iterations: 16
Function calls: 42
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.205777229614399e-01, 8.718700150454869e-02,
4.374817781297008e+03])fk: 3.2155373234113668e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82058, 0.087187, 4374.8] fk:
3.21553732341e-12
Parameter values: [0.82057772342793434, 0.087186980754106469,
4374.8181780085179]
Function value: 4.9335118892845149e-25
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.205777234279343e-01, 8.718698075410647e-02,
4.374818178008518e+03])fk: 4.9335118892845149e-25
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82058, 0.087187, 4374.8] fk:
4.93351188928e-25
Parameter values: [0.82057772342793445, 0.087186980754098267,
4374.8181780086734]
Function value: 9.427059154350522e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.205777234279344e-01, 8.718698075409827e-02,
4.374818178008673e+03])fk: 9.427059154350522e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82058, 0.087187, 4374.8] fk:
9.42705915435e-28
Parameter values: [0.82057772342793456, 0.087186980754098004,
4374.818178008677]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82057772342793456, 0.087186980754098004,
4374.818178008677]
Function value: 0.0
Iterations: 19
Function calls: 51
Gradient calls: 23
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 3586.1397725926263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
3586.13977259
Parameter values: [0.83229028875816802, 0.11495319543707157,
2944.2897765972175]
Function value: 8.6990042867796762e-08
Iterations: 19
Function calls: 46
Gradient calls: 20
Hessian calls: 19
Warning: None
k: 1 xk: array([ 8.322902887581680e-01, 1.149531954370716e-01,
2.944289776597217e+03])fk: 8.6990042867796762e-08
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83229, 0.11495, 2944.3] fk:
8.69900428678e-08
Parameter values: [0.83228971335819213, 0.11495196841168524,
2944.3130522002002]
Function value: 8.8817595472981187e-17
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.322897133581921e-01, 1.149519684116852e-01,
2.944313052200200e+03])fk: 8.8817595472981187e-17
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83229, 0.11495, 2944.3] fk:
8.8817595473e-17
Parameter values: [0.83228971333983404, 0.11495196837246865,
2944.313052943935]
Function value: 2.6749224814966986e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.322897133398340e-01, 1.149519683724687e-01,
2.944313052943935e+03])fk: 2.6749224814966986e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83229, 0.11495, 2944.3] fk:
2.6749224815e-28
Parameter values: [0.83228971333983404, 0.11495196837246865,
2944.313052943935]
Function value: 2.6749224814966986e-28
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83228971333983404, 0.11495196837246865,
2944.313052943935]
Function value: 2.6749224814966986e-28
Iterations: 22
Function calls: 97
Gradient calls: 26
Hessian calls: 22
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (2.6749224815e-28
< None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
100.000000000000014])fk: 1578.0681282627197
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 100] fk:
1578.06812826
Parameter values: [0.77679853155541556, 0.16423231182053363,
2462.1550597615546]
Function value: 2.6912535369324588e-09
Iterations: 12
Function calls: 28
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 7.767985315554156e-01, 1.642323118205336e-01,
2.462155059761555e+03])fk: 2.6912535369324588e-09
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7768, 0.16423, 2462.2] fk:
2.69125353693e-09
Parameter values: [0.77679839520330163, 0.16423213144186669,
2462.1581124859063]
Function value: 6.1064367793904714e-20
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.767983952033016e-01, 1.642321314418667e-01,
2.462158112485906e+03])fk: 6.1064367793904714e-20
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7768, 0.16423, 2462.2] fk:
6.10643677939e-20
Parameter values: [0.77679839520263072, 0.16423213144101589,
2462.1581125004468]
Function value: 6.9945842876059397e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.767983952026307e-01, 1.642321314410159e-01,
2.462158112500447e+03])fk: 6.9945842876059397e-29
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7768, 0.16423, 2462.2] fk:
6.99458428761e-29
Parameter values: [0.77679839520263072, 0.16423213144101589,
2462.1581125004468]
Function value: 6.9945842876059397e-29
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.77679839520263072, 0.16423213144101589,
2462.1581125004468]
Function value: 6.9945842876059397e-29
Iterations: 15
Function calls: 79
Gradient calls: 19
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value
(6.99458428761e-29 < None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 3923.8932982494239
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
3923.89329825
Parameter values: [0.7759465916012408, 0.10216273369384293,
2803.2675732285124]
Function value: 1.0477864537452905e-13
Iterations: 20
Function calls: 53
Gradient calls: 21
Hessian calls: 20
Warning: None
k: 1 xk: array([ 7.759465916012408e-01, 1.021627336938429e-01,
2.803267573228512e+03])fk: 1.0477864537452905e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77595, 0.10216, 2803.3] fk:
1.04778645375e-13
Parameter values: [0.77594659109798525, 0.1021627327561981,
2803.2675888594526]
Function value: 9.2939505548807524e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.759465910979852e-01, 1.021627327561981e-01,
2.803267588859453e+03])fk: 9.2939505548807524e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77595, 0.10216, 2803.3] fk:
9.29395055488e-28
Parameter values: [0.77594659109798514, 0.10216273275619821,
2803.2675888594513]
Function value: 5.6428537638186709e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.77594659109798514, 0.10216273275619821,
2803.2675888594513]
Function value: 5.6428537638186709e-28
Iterations: 22
Function calls: 59
Gradient calls: 25
Hessian calls: 22
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value
(5.64285376382e-28 < None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 3838.2400931972143
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
3838.2400932
Parameter values: [0.79220719577629051, 0.14063309793024706,
2161.7039983347668]
Function value: 1.1238857171760349e-13
Iterations: 7
Function calls: 18
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 7.922071957762905e-01, 1.406330979302471e-01,
2.161703998334767e+03])fk: 1.1238857171760349e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79221, 0.14063, 2161.7] fk:
1.12388571718e-13
Parameter values: [0.79220719757994762, 0.14063309705746174,
2161.7040012323146]
Function value: 6.9471223786744549e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.922071975799476e-01, 1.406330970574617e-01,
2.161704001232315e+03])fk: 6.9471223786744549e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79221, 0.14063, 2161.7] fk:
6.94712237867e-27
Parameter values: [0.79220719757994773, 0.14063309705746152,
2161.7040012323164]
Function value: 2.2316665041159636e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79220719757994773, 0.14063309705746152,
2161.7040012323164]
Function value: 2.2316665041159636e-27
Iterations: 9
Function calls: 24
Gradient calls: 12
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value
(2.23166650412e-27 < None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 2644.0677472086636
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
2644.06774721
Parameter values: [0.82244120944209798, 0.13895051227323657,
2761.2432342381694]
Function value: 1.013635988388666e-10
Iterations: 20
Function calls: 62
Gradient calls: 21
Hessian calls: 20
Warning: None
k: 1 xk: array([ 8.224412094420980e-01, 1.389505122732366e-01,
2.761243234238169e+03])fk: 1.013635988388666e-10
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82244, 0.13895, 2761.2] fk:
1.01363598839e-10
Parameter values: [0.82244118928138898, 0.13895047715802405,
2761.2438620662419]
Function value: 8.1124886880368415e-23
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.224411892813890e-01, 1.389504771580241e-01,
2.761243862066242e+03])fk: 8.1124886880368415e-23
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82244, 0.13895, 2761.2] fk:
8.11248868804e-23
Parameter values: [0.82244118928137111, 0.1389504771579928,
2761.2438620668036]
Function value: 1.8474489931413108e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.224411892813711e-01, 1.389504771579928e-01,
2.761243862066804e+03])fk: 1.8474489931413108e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82244, 0.13895, 2761.2] fk:
1.84744899314e-27
Parameter values: [0.822441189281371, 0.13895047715799272,
2761.2438620668017]
Function value: 2.2806088956094657e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.822441189281371, 0.13895047715799272, 2761.2438620668017]
Function value: 2.2806088956094657e-28
Iterations: 23
Function calls: 71
Gradient calls: 27
Hessian calls: 23
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value
(2.28060889561e-28 < None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 9755.1185275598054
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
9755.11852756
Parameter values: [0.83725752306592094, 0.092394070223430949,
4159.5984120347603]
Function value: 1.2434602357556852e-11
Iterations: 17
Function calls: 43
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.372575230659209e-01, 9.239407022343095e-02,
4.159598412034760e+03])fk: 1.2434602357556852e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83726, 0.092394, 4159.6] fk:
1.24346023576e-11
Parameter values: [0.83725752222448935, 0.092394024813821002,
4159.5992833843584]
Function value: 1.2444239975770633e-23
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.372575222244893e-01, 9.239402481382100e-02,
4.159599283384358e+03])fk: 1.2444239975770633e-23
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83726, 0.092394, 4159.6] fk:
1.24442399758e-23
Parameter values: [0.83725752222448857, 0.092394024813775497,
4159.5992833852297]
Function value: 5.2636330063410841e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.372575222244886e-01, 9.239402481377550e-02,
4.159599283385230e+03])fk: 5.2636330063410841e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83726, 0.092394, 4159.6] fk:
5.26363300634e-28
Parameter values: [0.83725752222448857, 0.092394024813775497,
4159.5992833852297]
Function value: 5.2636330063410841e-28
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83725752222448857, 0.092394024813775497,
4159.5992833852297]
Function value: 5.2636330063410841e-28
Iterations: 20
Function calls: 94
Gradient calls: 24
Hessian calls: 20
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value
(5.26363300634e-28 < None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 12849.57758182563
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
12849.5775818
Parameter values: [0.81184369337978979, -0.00016310707623485682,
5946.4058931271184]
Function value: 0.04832132572143108
Iterations: 16
Function calls: 40
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.118436933797898e-01, -1.631070762348568e-04,
5.946405893127118e+03])fk: 0.046991129805536908
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81184, -0.00016311, 5946.4] fk:
0.0523119134691
Parameter values: [0.8118278703667251, -2.3885747575861016e-06,
5943.5181519728194]
Function value: 0.049690433715176834
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.118278703667251e-01, -2.388574757586102e-06,
5.943518151972819e+03])fk: 0.04965090384173175
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81183, -2.3886e-06, 5943.5] fk:
0.049692145302
Parameter values: [0.81182763652798151, -1.7663038880747211e-08,
5943.4755566645445]
Function value: 0.04969101268217551
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.118276365279815e-01, -1.766303888074721e-08,
5.943475556664544e+03])fk: 0.049690716085218231
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81183, -1.7663e-08, 5943.5] fk:
0.0496910128694
Parameter values: [0.81182763479421738, -6.5810769138210275e-11,
5943.475240506652]
Function value: 0.049691012745037885
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.118276347942174e-01, -6.581076913821028e-11,
5.943475240506652e+03])fk: 0.049691011639712179
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81183, -6.5811e-11, 5943.5] fk:
0.049691012745
Parameter values: [0.81182763478773878, -1.2235710074675248e-13,
5943.4752393265107]
Function value: 0.049691012745042493
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.118276347877388e-01, -1.223571007467525e-13,
5.943475239326511e+03])fk: 0.049691012742987442
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81183, -1.2236e-13, 5943.5] fk:
0.049691012745
Parameter values: [0.81182763478773068, -3.7750007697009269e-14,
5943.475239324991]
Function value: 0.049691012745028761
Iterations: 14
Function calls: 156
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 6 xk: array([ 8.118276347877307e-01, -3.775000769700927e-14,
5.943475239324991e+03])fk: 0.049691012744394726
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81183, -3.775e-14, 5943.5] fk:
0.049691012745
Parameter values: [0.81182763478773068, -3.7750000954583545e-14,
5943.475239324991]
Function value: 0.049691012745028761
Iterations: 1
Function calls: 26
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81182763478773068, -3.7750000954583545e-14,
5943.475239324991]
Function value: 0.049691012744394726
Iterations: 36
Function calls: 236
Gradient calls: 43
Hessian calls: 36
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (0.0496910127444
< None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
50.000000000000007])fk: 5238.0626202872581
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 50] fk:
5238.06262029
Parameter values: [0.83515958564182113, -0.0012425436589544295,
5843.9348163056138]
Function value: 4.9911166227538732
Iterations: 12
Function calls: 32
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.351595856418211e-01, -1.242543658954429e-03,
5.843934816305614e+03])fk: 4.9139208855334804
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83516, -0.0012425, 5843.9] fk:
5.22270383442
Parameter values: [0.83509400340511108, -1.5125692599488054e-05,
5824.8786159701986]
Function value: 5.0701856430021959
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.350940034051111e-01, -1.512569259948805e-05,
5.824878615970199e+03])fk: 5.0682833310018554
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -1.5126e-05, 5824.9] fk:
5.07025427898
Parameter values: [0.8350932114055164, -9.3552699735951826e-08,
5824.6454297087139]
Function value: 5.0702088046712008
Iterations: 6
Function calls: 53
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 3 xk: array([ 8.350932114055164e-01, -9.355269973595183e-08,
5.824645429708714e+03])fk: 5.0701968955795209
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -9.3553e-08, 5824.6] fk:
5.07020880992
Parameter values: [0.83509320654344299, -2.9234997347799483e-10,
5824.6439839043878]
Function value: 5.0702088064327429
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.350932065434430e-01, -2.923499734779948e-10,
5.824643983904388e+03])fk: 5.0702087692116091
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -2.9235e-10, 5824.6] fk:
5.07020880643
Parameter values: [0.83509320652807306, -4.5433999231671376e-13,
5824.6439793765076]
Function value: 5.0702088064327029
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.350932065280731e-01, -4.543399923167138e-13,
5.824643979376508e+03])fk: 5.0702088063748576
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -4.5434e-13, 5824.6] fk:
5.07020880643
Parameter values: [0.83509320652807006, -3.9748857232755775e-13,
5824.6439793756253]
Function value: 5.0702088064326825
Iterations: 3
Function calls: 38
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ 8.350932065280701e-01, -3.974885723275578e-13,
5.824643979375625e+03])fk: 5.0702088063820749
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -3.9749e-13, 5824.6] fk:
5.07020880643
Parameter values: [0.83509320652807006, -3.9748771977288441e-13,
5824.6439793756253]
Function value: 5.0702088064326816
Iterations: 2
Function calls: 46
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 8.350932065280701e-01, -3.974877197728844e-13,
5.824643979375625e+03])fk: 5.0702088063820749
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -3.9749e-13, 5824.6] fk:
5.07020880643
Parameter values: [0.83509320652806085, -2.2307223583356825e-13,
5824.6439793729205]
Function value: 5.0702088064326301
Iterations: 6
Function calls: 89
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 8 xk: array([ 8.350932065280608e-01, -2.230722358335683e-13,
5.824643979372921e+03])fk: 5.0702088064042288
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83509, -2.2307e-13, 5824.6] fk:
5.07020880643
Parameter values: [0.83509320652806085, -2.2307177463962324e-13,
5824.6439793729205]
Function value: 5.0702088064326301
Iterations: 1
Function calls: 23
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83509320652806085, -2.2307177463962324e-13,
5824.6439793729205]
Function value: 5.0702088064042288
Iterations: 34
Function calls: 292
Gradient calls: 43
Hessian calls: 34
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (5.0702088064 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0.4, 0. ])
fk: 3793.9008961135901
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.4, 0] fk:
3793.90089611
Parameter values: [0.99999998711672244, 0.38936068634908283,
2.1685015115160304]
Function value: 2709.7003682320355
Iterations: 6
Function calls: 21
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 0.999999987116722, 0.389360686349083,
2.16850151151603 ])fk: 3709.7003682320355
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.38936, 2.1685] fk:
3709.70036823
k: 100 xk: [ 0.41287, 0.38936, 58.402] fk:
3709.40934572
Parameter values: [0.76814153386179851, -0.00086612194907959147,
6063.1434728259601]
Function value: 6.1809156218225327
Iterations: 114
Function calls: 293
Gradient calls: 115
Hessian calls: 114
Warning: None
k: 2 xk: array([ 7.681415338617985e-01, -8.661219490795915e-04,
6.063143472825960e+03])fk: 6.1058988987547895
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76814, -0.00086612, 6063.1] fk:
6.40596579103
Parameter values: [0.76802527412610022, -8.2445607787682356e-06,
6048.0973796579738]
Function value: 6.2573567497358775
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 7.680252741261002e-01, -8.244560778768236e-06,
6.048097379657974e+03])fk: 6.2559149961691887
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76803, -8.2446e-06, 6048.1] fk:
6.25739753341
Parameter values: [0.76802416239421123, -3.9741436318196356e-08,
6047.953526553114]
Function value: 6.2573704753566677
Iterations: 3
Function calls: 29
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 4 xk: array([ 7.680241623942112e-01, -3.974143631819636e-08,
6.047953526553114e+03])fk: 6.2573634594785839
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76802, -3.9741e-08, 6048] fk:
6.25737047725
Parameter values: [0.76802415702387539, -9.7159837117928846e-11,
6047.9528318382327]
Function value: 6.2573704759917979
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 7.680241570238754e-01, -9.715983711792885e-11,
6.047952831838233e+03])fk: 6.2573704588378316
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76802, -9.716e-11, 6048] fk:
6.25737047599
Parameter values: [0.76802415701072624, -1.1754371479472781e-13,
6047.9528301368318]
Function value: 6.2573704759915731
Iterations: 4
Function calls: 11
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 6 xk: array([ 7.680241570107262e-01, -1.175437147947278e-13,
6.047952830136832e+03])fk: 6.25737047597082
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76802, -1.1754e-13, 6048] fk:
6.25737047599
Parameter values: [0.7680241570107178, -5.4262348058115882e-14,
6047.9528301357232]
Function value: 6.2573704759915412
Iterations: 5
Function calls: 51
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 7 xk: array([ 7.680241570107178e-01, -5.426234805811588e-14,
6.047952830135723e+03])fk: 6.2573704759819613
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.76802, -5.4262e-14, 6048] fk:
6.25737047599
Parameter values: [0.7680241570107178, -5.4262192895694233e-14,
6047.9528301357232]
Function value: 6.2573704759915412
Iterations: 1
Function calls: 22
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.7680241570107178, -5.4262192895694233e-14,
6047.9528301357232]
Function value: 6.2573704759819613
Iterations: 136
Function calls: 435
Gradient calls: 144
Hessian calls: 136
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (6.25737047598 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 20185.988502226039
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
20185.9885022
Parameter values: [0.85386969252245226, 0.12869570029213409,
3735.3440772213148]
Function value: 1.1962298666161395e-12
Iterations: 11
Function calls: 23
Gradient calls: 12
Hessian calls: 11
Warning: None
k: 1 xk: array([ 8.538696925224523e-01, 1.286957002921341e-01,
3.735344077221315e+03])fk: 1.1962298666161395e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85387, 0.1287, 3735.3] fk:
1.19622986662e-12
Parameter values: [0.85386969151222758, 0.12869569272003872,
3735.3442275706125]
Function value: 5.0018410403507061e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.538696915122276e-01, 1.286956927200387e-01,
3.735344227570612e+03])fk: 5.0018410403507061e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85387, 0.1287, 3735.3] fk:
5.00184104035e-26
Parameter values: [0.85386969151222736, 0.12869569272003709,
3735.3442275706429]
Function value: 1.1072516511293487e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.85386969151222736, 0.12869569272003709,
3735.3442275706429]
Function value: 1.1072516511293487e-27
Iterations: 13
Function calls: 29
Gradient calls: 16
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value
(1.10725165113e-27 < None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 7735.9622151644762
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
7735.96221516
Parameter values: [0.80065653739135156, 0.1273815079334811,
4307.2547853377973]
Function value: 7.1116478909651029e-11
Iterations: 16
Function calls: 42
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.006565373913516e-01, 1.273815079334811e-01,
4.307254785337797e+03])fk: 7.1116478909651029e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80066, 0.12738, 4307.3] fk:
7.11164789097e-11
Parameter values: [0.80065653862598785, 0.12738140520966673,
4307.2569449538141]
Function value: 3.7220287290107974e-22
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.006565386259878e-01, 1.273814052096667e-01,
4.307256944953814e+03])fk: 3.7220287290107974e-22
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80066, 0.12738, 4307.3] fk:
3.72202872901e-22
Parameter values: [0.8006565386259904, 0.12738140520943145,
4307.2569449587581]
Function value: 5.2721623404573487e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.006565386259904e-01, 1.273814052094314e-01,
4.307256944958758e+03])fk: 5.2721623404573487e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80066, 0.12738, 4307.3] fk:
5.27216234046e-27
Parameter values: [0.80065653862599073, 0.12738140520943136,
4307.2569449587618]
Function value: 3.2229922248656816e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80065653862599073, 0.12738140520943136,
4307.2569449587618]
Function value: 3.2229922248656816e-27
Iterations: 19
Function calls: 51
Gradient calls: 23
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value
(3.22299222487e-27 < None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
50.000000000000007])fk: 7599.5650906297533
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 50] fk:
7599.56509063
Parameter values: [0.83791751219894806, 0.10784291184881185,
4318.6281085744804]
Function value: 2.9170168063402636e-10
Iterations: 18
Function calls: 48
Gradient calls: 19
Hessian calls: 18
Warning: None
k: 1 xk: array([ 8.379175121989481e-01, 1.078429118488119e-01,
4.318628108574480e+03])fk: 2.9170168063402636e-10
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83792, 0.10784, 4318.6] fk:
2.91701680634e-10
Parameter values: [0.83791751485342814, 0.10784273932401933,
4318.6313911226835]
Function value: 3.0989537802004779e-21
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.379175148534281e-01, 1.078427393240193e-01,
4.318631391122683e+03])fk: 3.0989537802004779e-21
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83792, 0.10784, 4318.6] fk:
3.0989537802e-21
Parameter values: [0.83791751485343668, 0.10784273932345675,
4318.6313911333827]
Function value: 2.6484647673539911e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.379175148534367e-01, 1.078427393234568e-01,
4.318631391133383e+03])fk: 2.6484647673539911e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83792, 0.10784, 4318.6] fk:
2.64846476735e-27
Parameter values: [0.83791751485343691, 0.10784273932345667,
4318.6313911333827]
Function value: 7.4822445773820588e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83791751485343691, 0.10784273932345667,
4318.6313911333827]
Function value: 7.4822445773820588e-28
Iterations: 21
Function calls: 57
Gradient calls: 25
Hessian calls: 21
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value
(7.48224457738e-28 < None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 0.8 ,
50.000000000000007])fk: 10314.748577513816
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0.8, 50] fk:
10314.7485775
Parameter values: [0.87145458570038326, 0.0048339012039762784,
5990.878979302297]
Function value: 2.206059740179043e-14
Iterations: 16
Function calls: 37
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.714545857003833e-01, 4.833901203976278e-03,
5.990878979302297e+03])fk: 2.206059740179043e-14
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87145, 0.0048339, 5990.9] fk:
2.20605974018e-14
Parameter values: [0.87145458611855642, 0.0048338975836408954,
5990.8790390858439]
Function value: 1.4428403874452933e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.714545861185564e-01, 4.833897583640895e-03,
5.990879039085844e+03])fk: 1.4428403874452933e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87145, 0.0048339, 5990.9] fk:
1.44284038745e-27
Parameter values: [0.8714545861185562, 0.0048338975836414054,
5990.8790390858358]
Function value: 7.0695697370823392e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8714545861185562, 0.0048338975836414054,
5990.8790390858358]
Function value: 7.0695697370823392e-29
Iterations: 18
Function calls: 43
Gradient calls: 21
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value
(7.06956973708e-29 < None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0.4, 0. ])
fk: 11421.658300851494
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.4, 0] fk:
11421.6583009
Parameter values: [0.5302401918014209, 0.43029777148587378,
25.328533888973663]
Function value: 10178.917146900521
Iterations: 41
Function calls: 114
Gradient calls: 42
Hessian calls: 41
Warning: None
k: 1 xk: array([ 0.530240191801421, 0.430297771485874,
25.328533888973663])fk: 11178.916981129518
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.53024, 0.4303, 25.329] fk:
11178.9168982
Parameter values: [0.82535658163666148, -0.0013257285889349366,
5595.4822871357746]
Function value: 17.571813906848082
Iterations: 20
Function calls: 59
Gradient calls: 21
Hessian calls: 20
Warning: None
k: 2 xk: array([ 8.253565816366615e-01, -1.325728588934937e-03,
5.595482287135775e+03])fk: 17.396141163197679
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82536, -0.0013257, 5595.5] fk:
18.0991636798
Parameter values: [0.82525029890846691, -1.4368276780714835e-05,
5572.9391040584069]
Function value: 17.751446774178184
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.252502989084669e-01, -1.436827678071484e-05,
5.572939104058407e+03])fk: 17.747595797642269
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82525, -1.4368e-05, 5572.9] fk:
17.7515706426
Parameter values: [0.82524914959353513, -7.9251792987692351e-08,
5572.693448053994]
Function value: 17.751488519118183
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 8.252491495935351e-01, -7.925179298769235e-08,
5.572693448053994e+03])fk: 17.75146704784763
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82525, -7.9252e-08, 5572.7] fk:
17.7514885267
Parameter values: [0.82524914323720389, -2.1920017859101679e-10,
5572.6920893297101]
Function value: 17.751488521644372
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 5 xk: array([ 8.252491432372039e-01, -2.192001785910168e-10,
5.572692089329710e+03])fk: 17.751488462250634
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82525, -2.192e-10, 5572.7] fk:
17.7514885216
Parameter values: [0.82524914321959952, -3.0357997623570392e-13,
5572.6920855664484]
Function value: 17.751488521644426
Iterations: 3
Function calls: 8
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ 8.252491432195995e-01, -3.035799762357039e-13,
5.572692085566448e+03])fk: 17.75148852156217
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82525, -3.0358e-13, 5572.7] fk:
17.7514885216
Parameter values: [0.82524914321959952, -3.0350591138520792e-13,
5572.6920855664475]
Function value: 17.751488521644426
Iterations: 1
Function calls: 15
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82524914321959952, -3.0350591138520792e-13,
5572.6920855664475]
Function value: 17.751488521562187
Iterations: 72
Function calls: 215
Gradient calls: 79
Hessian calls: 72
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (17.7514885216 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
50.000000000000007])fk: 2972.5097304624842
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 50] fk:
2972.50973046
Parameter values: [0.94661947770986388, 0.064685918931670805,
6078.0260255970825]
Function value: 1.2518932156993759e-12
Iterations: 16
Function calls: 36
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 9.466194777098639e-01, 6.468591893167080e-02,
6.078026025597082e+03])fk: 1.2518932156993759e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.94662, 0.064686, 6078] fk:
1.2518932157e-12
Parameter values: [0.94661948433749499, 0.064685865423093125,
6078.0269031218168]
Function value: 4.654142000334191e-25
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 9.466194843374950e-01, 6.468586542309313e-02,
6.078026903121817e+03])fk: 4.654142000334191e-25
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.94662, 0.064686, 6078] fk:
4.65414200033e-25
Parameter values: [0.94661948433749921, 0.064685865423060623,
6078.0269031223461]
Function value: 2.5654748840933445e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.466194843374992e-01, 6.468586542306062e-02,
6.078026903122346e+03])fk: 2.5654748840933445e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.94662, 0.064686, 6078] fk:
2.56547488409e-28
Parameter values: [0.94661948433749932, 0.064685865423060596,
6078.0269031223461]
Function value: 2.0069794826998702e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.94661948433749932, 0.064685865423060596,
6078.0269031223461]
Function value: 2.0069794826998702e-28
Iterations: 19
Function calls: 45
Gradient calls: 23
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (2.0069794827e-28
< None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1. , 0.9 ,
500.000000000000114])fk: 8799.1947964824103
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.9, 500] fk:
8799.19479648
Parameter values: [0.92557263994566041, 0.1876858287031952,
5009.6817296317049]
Function value: -415.87383839138124
Iterations: 11
Function calls: 23
Gradient calls: 12
Hessian calls: 11
Warning: None
k: 1 xk: array([ 9.255726399456604e-01, 1.876858287031952e-01,
5.009681729631705e+03])fk: 51.42816591909942
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.92557, 0.18769, 5009.7] fk:
35.0791680743
Parameter values: [0.96587969413428076, 0.21364398086305836,
5170.6444683940153]
Function value: -16.348997844759676
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 9.658796941342808e-01, 2.136439808630584e-01,
5.170644468394015e+03])fk: 4.3743276551776655e-17
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.96588, 0.21364, 5170.6] fk:
4.37432765518e-17
Parameter values: [0.96587969414714192, 0.21364398071038104,
5170.6444712675811]
Function value: 1.9287603749838521e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.658796941471419e-01, 2.136439807103810e-01,
5.170644471267581e+03])fk: 1.9287603749838521e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.96588, 0.21364, 5170.6] fk:
1.92876037498e-27
Parameter values: [0.96587969414714214, 0.21364398071038151,
5170.6444712675748]
Function value: 1.8245624620243529e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.96587969414714214, 0.21364398071038151,
5170.6444712675748]
Function value: 1.8245624620243529e-27
Iterations: 17
Function calls: 38
Gradient calls: 21
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value
(1.82456246202e-27 < None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0.4, 0. ])
fk: 2785.8942213662008
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.4, 0] fk:
2785.89422137
Parameter values: [0.99999998946385193, 0.37538894083704499,
2.3471284912777719]
Function value: 1636.9500149212254
Iterations: 8
Function calls: 52
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 0.999999989463852, 0.375388940837045,
2.347128491277772])fk: 2636.9500149212254
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.37539, 2.3471] fk:
2636.95001492
k: 100 xk: [ 0.44939, 0.37539, 19.814] fk:
2636.92822519
Parameter values: [0.77990479404283941, -0.0004122025130652973,
5815.8847695738541]
Function value: 1.1590519230977372
Iterations: 133
Function calls: 363
Gradient calls: 134
Hessian calls: 133
Warning: None
k: 2 xk: array([ 7.799047940428394e-01, -4.122025130652973e-04,
5.815884769573854e+03])fk: 1.1420608319200025
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7799, -0.0004122, 5815.9] fk:
1.21002519663
Parameter values: [0.77983965759278895, -3.6967457421105084e-06,
5809.046419870604]
Function value: 1.1763473565769667
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 7.798396575927889e-01, -3.696745742110508e-06,
5.809046419870604e+03])fk: 1.1760398618141381
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -3.6967e-06, 5809] fk:
1.17635555613
Parameter values: [0.77983907050631096, -1.6720633196452027e-08,
5808.9848322006337]
Function value: 1.1763501144880415
Iterations: 4
Function calls: 40
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 4 xk: array([ 7.798390705063110e-01, -1.672063319645203e-08,
5.808984832200634e+03])fk: 1.1763487111940332
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -1.6721e-08, 5809] fk:
1.17635011482
Parameter values: [0.77983906784250767, -3.8172313795629327e-11,
5808.9845531313831]
Function value: 1.1763501146004265
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 7.798390678425077e-01, -3.817231379562933e-11,
5.808984553131383e+03])fk: 1.1763501113965247
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -3.8172e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906784016699, -2.3500118530161471e-11,
5808.9845528858359]
Function value: 1.1763501146003719
Iterations: 9
Function calls: 150
Gradient calls: 10
Hessian calls: 9
Warning: None
k: 6 xk: array([ 7.798390678401670e-01, -2.350011853016147e-11,
5.808984552885836e+03])fk: 1.1763501126279441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -2.35e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906784016699, -2.3500118521960747e-11,
5808.9845528858359]
Function value: 1.1763501146003745
Iterations: 1
Function calls: 35
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 7 xk: array([ 7.798390678401670e-01, -2.350011852196075e-11,
5.808984552885836e+03])fk: 1.1763501126279441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -2.35e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906784016699, -2.3500118519567869e-11,
5808.9845528858359]
Function value: 1.1763501146003799
Iterations: 1
Function calls: 37
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 8 xk: array([ 7.798390678401670e-01, -2.350011851956787e-11,
5.808984552885836e+03])fk: 1.1763501126279441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -2.35e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906784016699, -2.3500118518285716e-11,
5808.9845528858359]
Function value: 1.1763501146003905
Iterations: 1
Function calls: 38
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 9 xk: array([ 7.798390678401670e-01, -2.350011851828572e-11,
5.808984552885836e+03])fk: 1.1763501126279441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -2.35e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906784016699, -2.3500118517954463e-11,
5808.9845528858359]
Function value: 1.1763501146004118
Iterations: 1
Function calls: 40
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 10 xk: array([ 7.798390678401670e-01, -2.350011851795446e-11,
5.808984552885836e+03])fk: 1.1763501126279441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, -2.35e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906783278645, 2.2763576508223239e-11,
5808.9845521115858]
Function value: 1.1763501146003932
Iterations: 4
Function calls: 11
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 11 xk: array([ 7.798390678327864e-01, 2.276357650822324e-11,
5.808984552111586e+03])fk: 1.1763501165110268
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, 2.2764e-11, 5809] fk:
1.1763501146
Parameter values: [0.77983906783641799, 4.0403547219714874e-16,
5808.9845524925395]
Function value: 1.1763501146004296
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 12 xk: array([ 7.798390678364180e-01, 4.040354721971487e-16,
5.808984552492539e+03])fk: 1.1763501146004636
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, 4.0404e-16, 5809] fk:
1.1763501146
Parameter values: [0.77983906783641788, 5.5829496431762711e-21,
5808.9845524925468]
Function value: 1.176350114600422
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 13 xk: array([ 7.798390678364179e-01, 5.582949643176271e-21,
5.808984552492547e+03])fk: 1.176350114600422
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77984, 5.5829e-21, 5809] fk:
1.1763501146
Parameter values: [0.77983906783641788, 4.2549766114492234e-21,
5808.9845524925468]
Function value: 1.176350114600422
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.77983906783641788, 4.2549766114492234e-21,
5808.9845524925468]
Function value: 1.176350114600422
Iterations: 172
Function calls: 797
Gradient calls: 186
Hessian calls: 172
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (1.1763501146 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 11565.565110970663
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
11565.565111
Parameter values: [0.87976401413110272, 0.002457019760271891,
6132.6712725630068]
Function value: 1.6756565676818346e-09
Iterations: 15
Function calls: 32
Gradient calls: 16
Hessian calls: 15
Warning: None
k: 1 xk: array([ 8.797640141311027e-01, 2.457019760271891e-03,
6.132671272563007e+03])fk: 1.6756565676818346e-09
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87976, 0.002457, 6132.7] fk:
1.67565656768e-09
Parameter values: [0.87976422185916014, 0.0024552888750935041,
6132.7001560822791]
Function value: 8.9611259386048902e-19
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.797642218591601e-01, 2.455288875093504e-03,
6.132700156082279e+03])fk: 8.9611259386048902e-19
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87976, 0.0024553, 6132.7] fk:
8.9611259386e-19
Parameter values: [0.87976422186396075, 0.0024552888350645547,
6132.7001567500856]
Function value: 1.6213885594103856e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.797642218639607e-01, 2.455288835064555e-03,
6.132700156750086e+03])fk: 1.6213885594103856e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87976, 0.0024553, 6132.7] fk:
1.62138855941e-28
Parameter values: [0.87976422186396075, 0.0024552888350645092,
6132.7001567500856]
Function value: 0.0
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.87976422186396075, 0.0024552888350645092,
6132.7001567500856]
Function value: 0.0
Iterations: 18
Function calls: 42
Gradient calls: 22
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 16032.874624729524
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
16032.8746247
Parameter values: [0.87251531964922913, 0.052282102728551223,
4851.3704681016943]
Function value: 3.3707967146234445e-10
Iterations: 17
Function calls: 42
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.725153196492291e-01, 5.228210272855122e-02,
4.851370468101694e+03])fk: 3.3707967146234445e-10
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87252, 0.052282, 4851.4] fk:
3.37079671462e-10
Parameter values: [0.87251534321133484, 0.052281753267104471,
4851.3765572498396]
Function value: 1.3169324378195691e-20
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.725153432113348e-01, 5.228175326710447e-02,
4.851376557249840e+03])fk: 1.3169324378195691e-20
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87252, 0.052282, 4851.4] fk:
1.31693243782e-20
Parameter values: [0.87251534321148216, 0.052281753264919656,
4851.3765572878938]
Function value: 9.6052500885800629e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.725153432114822e-01, 5.228175326491966e-02,
4.851376557287894e+03])fk: 9.6052500885800629e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87252, 0.052282, 4851.4] fk:
9.60525008858e-28
Parameter values: [0.87251534321148227, 0.052281753264919566,
4851.3765572878938]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.87251534321148227, 0.052281753264919566,
4851.3765572878938]
Function value: 0.0
Iterations: 20
Function calls: 51
Gradient calls: 24
Hessian calls: 20
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 12474.619573803913
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
12474.6195738
Parameter values: [0.84820839028117556, 0.030399591292163349,
5110.8690635202947]
Function value: 4.5848627170278757e-13
Iterations: 14
Function calls: 31
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.482083902811756e-01, 3.039959129216335e-02,
5.110869063520295e+03])fk: 4.5848627170278757e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84821, 0.0304, 5110.9] fk:
4.58486271703e-13
Parameter values: [0.84820839166113748, 0.030399574987944981,
5110.8693483202569]
Function value: 4.9697238178052706e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.482083916611375e-01, 3.039957498794498e-02,
5.110869348320257e+03])fk: 4.9697238178052706e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84821, 0.0304, 5110.9] fk:
4.96972381781e-26
Parameter values: [0.84820839166113826, 0.030399574987940707,
5110.8693483203297]
Function value: 4.6640632122476102e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84820839166113826, 0.030399574987940707,
5110.8693483203297]
Function value: 4.6640632122476102e-27
Iterations: 16
Function calls: 37
Gradient calls: 19
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value
(4.66406321225e-27 < None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 4505.521716509591
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
4505.52171651
Parameter values: [0.88121323941528729, 0.078224724100880813,
4156.0745999383735]
Function value: 4.2073053728216872e-16
Iterations: 18
Function calls: 43
Gradient calls: 19
Hessian calls: 18
Warning: None
k: 1 xk: array([ 8.812132394152873e-01, 7.822472410088081e-02,
4.156074599938373e+03])fk: 4.2073053728216872e-16
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.88121, 0.078225, 4156.1] fk:
4.20730537282e-16
Parameter values: [0.88121323941491725, 0.078224723860654197,
4156.074604169582]
Function value: 4.9030279856913452e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.812132394149172e-01, 7.822472386065420e-02,
4.156074604169582e+03])fk: 4.9030279856913452e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.88121, 0.078225, 4156.1] fk:
4.90302798569e-28
Parameter values: [0.88121323941491736, 0.078224723860653947,
4156.0746041695857]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.88121323941491736, 0.078224723860653947,
4156.0746041695857]
Function value: 0.0
Iterations: 20
Function calls: 49
Gradient calls: 23
Hessian calls: 20
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 10476.892534074435
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
10476.8925341
Parameter values: [0.86983446683767074, 0.0053119022746495577,
5682.0799401222475]
Function value: 9.7101666916405165e-12
Iterations: 16
Function calls: 44
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.698344668376707e-01, 5.311902274649558e-03,
5.682079940122248e+03])fk: 9.7101666916405165e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86983, 0.0053119, 5682.1] fk:
9.71016669164e-12
Parameter values: [0.86983447635653044, 0.0053118190683067697,
5682.081321520317]
Function value: 1.1362826874341181e-23
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.698344763565304e-01, 5.311819068306770e-03,
5.682081321520317e+03])fk: 1.1362826874341181e-23
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86983, 0.0053118, 5682.1] fk:
1.13628268743e-23
Parameter values: [0.86983447635654099, 0.005311819068217068,
5682.0813215218086]
Function value: 2.0095364445541946e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.698344763565410e-01, 5.311819068217068e-03,
5.682081321521809e+03])fk: 2.0095364445541946e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86983, 0.0053118, 5682.1] fk:
2.00953644455e-27
Parameter values: [0.86983447635654088, 0.0053118190682172259,
5682.0813215218022]
Function value: 1.4725701809158132e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.86983447635654088, 0.0053118190682172259,
5682.0813215218022]
Function value: 1.4725701809158132e-27
Iterations: 19
Function calls: 53
Gradient calls: 23
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value
(1.47257018092e-27 < None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
50.000000000000007])fk: 5042.4880432415594
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 50] fk:
5042.48804324
Parameter values: [0.86723912040347506, 0.031868082229489149,
5524.9407024958136]
Function value: 3.5565090329075913e-09
Iterations: 17
Function calls: 38
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.672391204034751e-01, 3.186808222948915e-02,
5.524940702495814e+03])fk: 3.5565090329075913e-09
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86724, 0.031868, 5524.9] fk:
3.55650903291e-09
Parameter values: [0.86723928607578471, 0.031866570436696336,
5524.9663330256517]
Function value: 1.3406526337974218e-18
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.672392860757847e-01, 3.186657043669634e-02,
5.524966333025652e+03])fk: 1.3406526337974218e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86724, 0.031867, 5525] fk:
1.3406526338e-18
Parameter values: [0.86723928607900369, 0.031866570407329188,
5524.9663335231598]
Function value: 2.6896517209340104e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.672392860790037e-01, 3.186657040732919e-02,
5.524966333523160e+03])fk: 2.6896517209340104e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86724, 0.031867, 5525] fk:
2.68965172093e-28
Parameter values: [0.86723928607900358, 0.031866570407329015,
5524.9663335231598]
Function value: 6.724129302335026e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.86723928607900358, 0.031866570407329015,
5524.9663335231598]
Function value: 6.724129302335026e-29
Iterations: 20
Function calls: 47
Gradient calls: 24
Hessian calls: 20
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value
(6.72412930234e-29 < None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 4.000000000000000e-01,
5.000000000000001e+02])fk: 41440.463588633851
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 500] fk:
41440.4635886
Parameter values: [0.81304273042002584, 0.020791631907211828,
5717.5544628013859]
Function value: 8.3882842943664094e-11
Iterations: 16
Function calls: 38
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.130427304200258e-01, 2.079163190721183e-02,
5.717554462801386e+03])fk: 8.3882842943664094e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81304, 0.020792, 5717.6] fk:
8.38828429437e-11
Parameter values: [0.8130427529365174, 0.020791425060657603,
5717.558263991853]
Function value: 1.1491115060643608e-21
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.130427529365174e-01, 2.079142506065760e-02,
5.717558263991853e+03])fk: 1.1491115060643608e-21
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81304, 0.020791, 5717.6] fk:
1.14911150606e-21
Parameter values: [0.81304275293660078, 0.020791425059892274,
5717.5582640059165]
Function value: 2.8545068439027677e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.130427529366008e-01, 2.079142505989227e-02,
5.717558264005916e+03])fk: 2.8545068439027677e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81304, 0.020791, 5717.6] fk:
2.8545068439e-28
Parameter values: [0.81304275293660078, 0.020791425059892274,
5717.5582640059165]
Function value: 2.8545068439027677e-28
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81304275293660078, 0.020791425059892274,
5717.5582640059165]
Function value: 2.8545068439027677e-28
Iterations: 19
Function calls: 89
Gradient calls: 23
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (2.8545068439e-28
< None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 33237.500523772156
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
33237.5005238
Parameter values: [0.83006593690088859, 0.10906277709590149,
3922.3399302298312]
Function value: 1.5816785227941296e-14
Iterations: 13
Function calls: 28
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ 8.300659369008886e-01, 1.090627770959015e-01,
3.922339930229831e+03])fk: 1.5816785227941296e-14
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83007, 0.10906, 3922.3] fk:
1.58167852279e-14
Parameter values: [0.8300659368183928, 0.10906277615021283,
3922.339949270025]
Function value: 4.0132115004204014e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.300659368183928e-01, 1.090627761502128e-01,
3.922339949270025e+03])fk: 4.0132115004204014e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83007, 0.10906, 3922.3] fk:
4.01321150042e-27
Parameter values: [0.8300659368183928, 0.10906277615021283,
3922.339949270025]
Function value: 4.0132115004204014e-27
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8300659368183928, 0.10906277615021283, 3922.339949270025]
Function value: 4.0132115004204014e-27
Iterations: 15
Function calls: 76
Gradient calls: 18
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value
(4.01321150042e-27 < None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 0.7 ,
500.000000000000114])fk: 22593.383707433779
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0.7, 500] fk:
22593.3837074
Parameter values: [0.8405326238325268, -0.00060747820542145692,
6313.0721730471605]
Function value: 0.71418605410309921
Iterations: 14
Function calls: 30
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.405326238325268e-01, -6.074782054214569e-04,
6.313072173047161e+03])fk: 0.69573456559999547
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84053, -0.00060748, 6313.1] fk:
0.769540519612
Parameter values: [0.84048195745519794, -9.3292878014306179e-06,
6302.8066293074098]
Function value: 0.73320314538348652
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.404819574551979e-01, -9.329287801430618e-06,
6.302806629307410e+03])fk: 0.73262770792125098
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -9.3293e-06, 6302.8] fk:
0.733229256067
Parameter values: [0.84048117573210523, -7.2634385934056365e-08,
6302.6477764054471]
Function value: 0.73321198446579483
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.404811757321052e-01, -7.263438593405637e-08,
6.302647776405447e+03])fk: 0.73320743550458389
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -7.2634e-08, 6302.6] fk:
0.733211987631
Parameter values: [0.84048116962239772, -2.8388381938852174e-10,
6302.6465348039919]
Function value: 0.73321198552922551
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.404811696223977e-01, -2.838838193885217e-10,
6.302646534803992e+03])fk: 0.73321196774593533
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -2.8388e-10, 6302.6] fk:
0.733211985529
Parameter values: [0.84048116959847419, -5.5595714579607098e-13,
6302.6465299418296]
Function value: 0.73321198552927713
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.404811695984742e-01, -5.559571457960710e-13,
6.302646529941830e+03])fk: 0.73321198549445032
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -5.5596e-13, 6302.6] fk:
0.733211985529
Parameter values: [0.84048116959842745, -5.4489123434207338e-16,
6302.6465299322999]
Function value: 0.7332119855292385
Iterations: 3
Function calls: 12
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ 8.404811695984274e-01, -5.448912343420734e-16,
6.302646529932300e+03])fk: 0.73321198552920441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -5.4489e-16, 6302.6] fk:
0.733211985529
Parameter values: [0.84048116959842745, -5.2760847789435638e-16,
6302.6465299322999]
Function value: 0.73321198552923006
Iterations: 2
Function calls: 21
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 8.404811695984274e-01, -5.276084778943564e-16,
6.302646529932300e+03])fk: 0.73321198552919697
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, -5.2761e-16, 6302.6] fk:
0.733211985529
Parameter values: [0.84048116959842711, 2.6372927098063204e-16,
6302.6465299322908]
Function value: 0.73321198552922173
Iterations: 2
Function calls: 9
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 8 xk: array([ 8.404811695984271e-01, 2.637292709806320e-16,
6.302646529932291e+03])fk: 0.73321198552923827
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84048, 2.6373e-16, 6302.6] fk:
0.733211985529
Parameter values: [0.84048116959842711, 2.6321426364961061e-16,
6302.6465299322908]
Function value: 0.73321198552922173
Iterations: 1
Function calls: 12
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84048116959842711, 2.6321426364961061e-16,
6302.6465299322908]
Function value: 0.73321198552923827
Iterations: 28
Function calls: 100
Gradient calls: 37
Hessian calls: 28
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (0.733211985529 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5, 0.5, 0. ])
fk: 7439.6317790309622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.5, 0] fk:
7439.63177903
Parameter values: [0.57877162616499245, 0.47879099249983209,
19.281031924449337]
Function value: 6284.6920816745842
Iterations: 54
Function calls: 155
Gradient calls: 55
Hessian calls: 54
Warning: None
k: 1 xk: array([ 0.578771626164992, 0.478790992499832,
19.281031924449337])fk: 7284.6920629218375
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.57877, 0.47879, 19.281] fk:
7284.69205355
Parameter values: [0.75229625708444403, -0.00066328931868178545,
6632.2256327454597]
Function value: 4.4085637549236534
Iterations: 25
Function calls: 67
Gradient calls: 26
Hessian calls: 25
Warning: None
k: 2 xk: array([ 7.522962570844440e-01, -6.632893186817855e-04,
6.632225632745460e+03])fk: 4.3645778592690467
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7523, -0.00066329, 6632.2] fk:
4.54055894738
Parameter values: [0.75222863444445731, -5.0175763126827065e-06,
6619.8083268700202]
Function value: 4.4532326803851117
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 7.522286344444573e-01, -5.017576312682707e-06,
6.619808326870020e+03])fk: 4.4525620242159265
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -5.0176e-06, 6619.8] fk:
4.45324778603
Parameter values: [0.75222812185965882, -1.9167096011938214e-08,
6619.714054714751]
Function value: 4.4532377540681054
Iterations: 7
Function calls: 50
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 4 xk: array([ 7.522281218596588e-01, -1.916709601193821e-08,
6.619714054714751e+03])fk: 4.4532351727861972
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.9167e-08, 6619.7] fk:
4.45323775451
Parameter values: [0.75222811989866512, -3.6732864715563586e-11,
6619.7136939219545]
Function value: 4.4532377542156949
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 7.522281198986651e-01, -3.673286471556359e-11,
6.619713693921954e+03])fk: 4.4532377492685038
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -3.6733e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091567472495214e-11,
6619.7136935137951]
Function value: 4.4532377542155634
Iterations: 12
Function calls: 157
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 6 xk: array([ 7.522281198964459e-01, -1.509156747249521e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091567135488546e-11,
6619.7136935137951]
Function value: 4.4532377542155652
Iterations: 1
Function calls: 29
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 7 xk: array([ 7.522281198964459e-01, -1.509156713548855e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091566938802696e-11,
6619.7136935137951]
Function value: 4.453237754215567
Iterations: 1
Function calls: 30
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 8 xk: array([ 7.522281198964459e-01, -1.509156693880270e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091566886107155e-11,
6619.7136935137951]
Function value: 4.4532377542155706
Iterations: 1
Function calls: 32
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 9 xk: array([ 7.522281198964459e-01, -1.509156688610716e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091566885256251e-11,
6619.7136935137951]
Function value: 4.4532377542155803
Iterations: 1
Function calls: 38
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 10 xk: array([ 7.522281198964459e-01, -1.509156688525625e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091566885148169e-11,
6619.7136935137951]
Function value: 4.4532377542155972
Iterations: 1
Function calls: 41
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 11 xk: array([ 7.522281198964459e-01, -1.509156688514817e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989644589, -1.5091566885093698e-11,
6619.7136935137951]
Function value: 4.4532377542156318
Iterations: 1
Function calls: 42
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 12 xk: array([ 7.522281198964459e-01, -1.509156688509370e-11,
6.619713693513795e+03])fk: 4.4532377521830266
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, -1.5092e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.7522281198933628, 1.4973276729052049e-11,
6619.7136929467579]
Function value: 4.4532377542155599
Iterations: 3
Function calls: 10
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 13 xk: array([ 7.522281198933628e-01, 1.497327672905205e-11,
6.619713692946758e+03])fk: 4.4532377562322107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, 1.4973e-11, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989489824, 5.6073148674675806e-17,
6619.7136932291596]
Function value: 4.4532377542156745
Iterations: 3
Function calls: 11
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 14 xk: array([ 7.522281198948982e-01, 5.607314867467581e-17,
6.619713693229160e+03])fk: 4.4532377542156825
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, 5.6073e-17, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989489824, 1.4666339562257097e-22,
6619.7136932291596]
Function value: 4.4532377542156523
Iterations: 3
Function calls: 11
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 15 xk: array([ 7.522281198948982e-01, 1.466633956225710e-22,
6.619713693229160e+03])fk: 4.4532377542156523
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.75223, 1.4666e-22, 6619.7] fk:
4.45323775422
Parameter values: [0.75222811989489824, 8.5994478698141299e-23,
6619.7136932291596]
Function value: 4.4532377542156523
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.75222811989489824, 8.5994478698141299e-23,
6619.7136932291596]
Function value: 4.4532377542156523
Iterations: 117
Function calls: 685
Gradient calls: 133
Hessian calls: 117
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (4.45323775422 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 16203.094648042041
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
16203.094648
Parameter values: [0.83732440737499203, 0.028130751923042673,
5182.5125012809722]
Function value: 3.823208969970685e-11
Iterations: 14
Function calls: 39
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.373244073749920e-01, 2.813075192304267e-02,
5.182512501280972e+03])fk: 3.823208969970685e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83732, 0.028131, 5182.5] fk:
3.82320896997e-11
Parameter values: [0.83732441740499808, 0.028130648576189139,
5182.5143229477799]
Function value: 9.4589908734095962e-23
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.373244174049981e-01, 2.813064857618914e-02,
5.182514322947780e+03])fk: 9.4589908734095962e-23
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83732, 0.028131, 5182.5] fk:
9.45899087341e-23
Parameter values: [0.83732441740501384, 0.028130648576026578,
5182.5143229506448]
Function value: 1.2888289099746744e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.373244174050138e-01, 2.813064857602658e-02,
5.182514322950645e+03])fk: 1.2888289099746744e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83732, 0.028131, 5182.5] fk:
1.28882890997e-26
Parameter values: [0.83732441740501384, 0.028130648576026623,
5182.5143229506393]
Function value: 1.1884785898003459e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83732441740501384, 0.028130648576026623,
5182.5143229506393]
Function value: 1.1884785898003459e-26
Iterations: 17
Function calls: 48
Gradient calls: 21
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (1.1884785898e-26
< None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 4.000000000000000e-01,
5.000000000000001e+02])fk: 39490.775681817198
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 500] fk:
39490.7756818
Parameter values: [0.83243265149988444, 0.029629513698217667,
5468.5092479078312]
Function value: 5.9269085427554923e-17
Iterations: 16
Function calls: 33
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.324326514998844e-01, 2.962951369821767e-02,
5.468509247907831e+03])fk: 5.9269085427554923e-17
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83243, 0.02963, 5468.5] fk:
5.92690854276e-17
Parameter values: [0.83243265151686685, 0.029629513525952746,
5468.5092510202458]
Function value: 2.3458498310699181e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.324326515168669e-01, 2.962951352595275e-02,
5.468509251020246e+03])fk: 2.3458498310699181e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83243, 0.02963, 5468.5] fk:
2.34584983107e-28
Parameter values: [0.83243265151686685, 0.029629513525952746,
5468.5092510202458]
Function value: 2.3458498310699181e-28
Iterations: 1
Function calls: 44
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83243265151686685, 0.029629513525952746,
5468.5092510202458]
Function value: 2.3458498310699181e-28
Iterations: 18
Function calls: 80
Gradient calls: 21
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value
(2.34584983107e-28 < None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 4.000000000000000e-01,
5.000000000000001e+02])fk: 38383.92737669163
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.4, 500] fk:
38383.9273767
Parameter values: [0.81575045245223066, 0.069855948554945882,
4491.0178150868032]
Function value: 5.9795471993268125e-15
Iterations: 16
Function calls: 34
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.157504524522307e-01, 6.985594855494588e-02,
4.491017815086803e+03])fk: 5.9795471993268125e-15
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81575, 0.069856, 4491] fk:
5.97954719933e-15
Parameter values: [0.8157504524614918, 0.069855947473886376,
4491.0178360661284]
Function value: 2.2746693309876042e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.157504524614918e-01, 6.985594747388638e-02,
4.491017836066128e+03])fk: 2.2746693309876042e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81575, 0.069856, 4491] fk:
2.27466933099e-27
Parameter values: [0.8157504524614918, 0.069855947473886376,
4491.0178360661284]
Function value: 2.2746693309876042e-27
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8157504524614918, 0.069855947473886376,
4491.0178360661284]
Function value: 2.2746693309876042e-27
Iterations: 18
Function calls: 82
Gradient calls: 21
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value
(2.27466933099e-27 < None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.4, 0.4, 0. ])
fk: 2078.421494703497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.4, 0] fk:
2078.4214947
Parameter values: [0.99999996980298689, 0.43804070232158154,
3.6483710765227624]
Function value: 991.63913089686389
Iterations: 8
Function calls: 32
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 0.999999969802987, 0.438040702321582,
3.648371076522762])fk: 1991.6391308968639
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.43804, 3.6484] fk:
1991.6391309
Parameter values: [0.82854181032493146, -0.0001691344681092102,
5593.2426528909718]
Function value: 0.46490868176568328
Iterations: 80
Function calls: 222
Gradient calls: 81
Hessian calls: 80
Warning: None
k: 2 xk: array([ 8.285418103249315e-01, -1.691344681092102e-04,
5.593242652890972e+03])fk: 0.46204803493542473
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82854, -0.00016913, 5593.2] fk:
0.473490622256
Parameter values: [0.82852603246106649, -6.3104021552635035e-07,
5590.550216520096]
Function value: 0.46779066404878067
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.285260324610665e-01, -6.310402155263504e-07,
5.590550216520096e+03])fk: 0.46776923827618822
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, -6.3104e-07, 5590.6] fk:
0.467790902976
Parameter values: [0.82852597352132595, -1.1813426792007395e-09,
5590.5401530603585]
Function value: 0.46779074398932891
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.285259735213260e-01, -1.181342679200740e-09,
5.590540153060359e+03])fk: 0.46779070372942766
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, -1.1813e-09, 5590.5] fk:
0.467790743991
Parameter values: [0.82852597341101375, -1.1106024288576645e-12,
5590.5401342070891]
Function value: 0.46779074398990272
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.285259734110137e-01, -1.110602428857665e-12,
5.590540134207089e+03])fk: 0.46779074395205311
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, -1.1106e-12, 5590.5] fk:
0.46779074399
Parameter values: [0.82852597341090983, -5.2068028466090761e-16,
5590.5401341893521]
Function value: 0.46779074398988618
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 8.285259734109098e-01, -5.206802846609076e-16,
5.590540134189352e+03])fk: 0.46779074398986842
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, -5.2068e-16, 5590.5] fk:
0.46779074399
Parameter values: [0.82852597341090983, -4.1638827168685703e-16,
5590.5401341893521]
Function value: 0.46779074398988263
Iterations: 7
Function calls: 56
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 7 xk: array([ 8.285259734109098e-01, -4.163882716868570e-16,
5.590540134189352e+03])fk: 0.46779074398986842
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, -4.1639e-16, 5590.5] fk:
0.46779074399
Parameter values: [0.82852597341090972, 2.0818005528429024e-16,
5590.5401341893421]
Function value: 0.46779074398986431
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 8 xk: array([ 8.285259734109097e-01, 2.081800552842902e-16,
5.590540134189342e+03])fk: 0.46779074398987142
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, 2.0818e-16, 5590.5] fk:
0.46779074399
Parameter values: [0.82852597341090972, 1.8180563717285227e-16,
5590.5401341893421]
Function value: 0.4677907439898622
Iterations: 2
Function calls: 17
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 9 xk: array([ 8.285259734109097e-01, 1.818056371728523e-16,
5.590540134189342e+03])fk: 0.46779074398986842
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82853, 1.8181e-16, 5590.5] fk:
0.46779074399
Parameter values: [0.82852597341090972, 1.8167248828256801e-16,
5590.5401341893421]
Function value: 0.4677907439898622
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82852597341090972, 1.8167248828256801e-16,
5590.5401341893421]
Function value: 0.46779074398986842
Iterations: 106
Function calls: 364
Gradient calls: 116
Hessian calls: 106
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (0.46779074399 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 7037.2094226457175
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
7037.20942265
Parameter values: [0.80254544355170099, -0.00059996984800583081,
5998.7711425600401]
Function value: 1.8100454417255762
Iterations: 20
Function calls: 52
Gradient calls: 21
Hessian calls: 20
Warning: None
k: 1 xk: array([ 8.025454435517010e-01, -5.999698480058308e-04,
5.998771142560040e+03])fk: 1.7920472507997693
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80255, -0.00059997, 5998.8] fk:
1.8640400145
Parameter values: [0.80248649109646863, -4.5553219896216615e-06,
5987.8713401554296]
Function value: 1.8283163671275973
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.024864910964686e-01, -4.555321989621661e-06,
5.987871340155430e+03])fk: 1.8280409864475813
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80249, -4.5553e-06, 5987.9] fk:
1.82832259242
Parameter values: [0.80248604267356405, -1.7468721117485775e-08,
5987.7882597793887]
Function value: 1.8283184581390866
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.024860426735640e-01, -1.746872111748578e-08,
5.987788259779389e+03])fk: 1.8283173940923301
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80249, -1.7469e-08, 5987.8] fk:
1.82831845832
Parameter values: [0.80248604095742804, -3.3981976718961683e-11,
5987.7879405074373]
Function value: 1.8283184582003653
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.024860409574280e-01, -3.398197671896168e-11,
5.987787940507437e+03])fk: 1.8283184561303516
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80249, -3.3982e-11, 5987.8] fk:
1.8283184582
Parameter values: [0.8024860409540735, -3.2678774463067611e-14,
5987.7879398858822]
Function value: 1.8283184582003245
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.024860409540735e-01, -3.267877446306761e-14,
5.987787939885882e+03])fk: 1.8283184581983338
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80249, -3.2679e-14, 5987.8] fk:
1.8283184582
Parameter values: [0.8024860409540735, -3.2612989283725706e-14,
5987.7879398858813]
Function value: 1.8283184582003191
Iterations: 2
Function calls: 28
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 8.024860409540735e-01, -3.261298928372571e-14,
5.987787939885881e+03])fk: 1.8283184581983325
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80249, -3.2613e-14, 5987.8] fk:
1.8283184582
Parameter values: [0.8024860409540735, -3.2612802715155397e-14,
5987.7879398858813]
Function value: 1.8283184582003191
Iterations: 1
Function calls: 21
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8024860409540735, -3.2612802715155397e-14,
5987.7879398858813]
Function value: 1.8283184581983325
Iterations: 28
Function calls: 115
Gradient calls: 35
Hessian calls: 28
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (1.8283184582 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 8024.1720430371197
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
8024.17204304
Parameter values: [0.82846516208028231, -0.00099401312148855898,
5591.9490607599128]
Function value: 3.2213095240080212
Iterations: 17
Function calls: 40
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.284651620802823e-01, -9.940131214885590e-04,
5.591949060759913e+03])fk: 3.1719064197234497
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82847, -0.00099401, 5591.9] fk:
3.36951883686
Parameter values: [0.82838871479538045, -1.2006388542729747e-05,
5575.0336740867242]
Function value: 3.271902025578854
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.283887147953805e-01, -1.200638854272975e-05,
5.575033674086724e+03])fk: 3.2706941594669536
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -1.2006e-05, 5575] fk:
3.27194527159
Parameter values: [0.82838779167024235, -7.3711158598680447e-08,
5574.8281205136282]
Function value: 3.2719166179089791
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.283877916702423e-01, -7.371115859868045e-08,
5.574828120513628e+03])fk: 3.2719091128354654
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -7.3711e-08, 5574.8] fk:
3.27191662117
Parameter values: [0.82838778598585783, -2.2699357347888616e-10,
5574.8268546669124]
Function value: 3.2719166190023921
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.283877859858578e-01, -2.269935734788862e-10,
5.574826854666912e+03])fk: 3.271916595887145
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -2.2699e-10, 5574.8] fk:
3.271916619
Parameter values: [0.82838778596832852, -3.5014103455614352e-13,
5574.8268507627245]
Function value: 3.2719166190024471
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.283877859683285e-01, -3.501410345561435e-13,
5.574826850762724e+03])fk: 3.2719166189667916
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -3.5014e-13, 5574.8] fk:
3.271916619
Parameter values: [0.82838778596830154, -2.7043254083079377e-16,
5574.8268507566918]
Function value: 3.2719166190023867
Iterations: 2
Function calls: 9
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 8.283877859683015e-01, -2.704325408307938e-16,
5.574826850756692e+03])fk: 3.2719166190023592
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -2.7043e-16, 5574.8] fk:
3.271916619
Parameter values: [0.82838778596830154, -2.5154560380400933e-16,
5574.8268507566918]
Function value: 3.271916619002385
Iterations: 2
Function calls: 16
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 8.283877859683015e-01, -2.515456038040093e-16,
5.574826850756692e+03])fk: 3.2719166190023592
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -2.5155e-16, 5574.8] fk:
3.271916619
Parameter values: [0.82838778596830154, -2.4988814658906202e-16,
5574.8268507566918]
Function value: 3.2719166190023845
Iterations: 2
Function calls: 24
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 8 xk: array([ 8.283877859683015e-01, -2.498881465890620e-16,
5.574826850756692e+03])fk: 3.2719166190023592
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82839, -2.4989e-16, 5574.8] fk:
3.271916619
Parameter values: [0.82838778596830154, -2.4983471434929916e-16,
5574.8268507566918]
Function value: 3.2719166190023845
Iterations: 1
Function calls: 16
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82838778596830154, -2.4983471434929916e-16,
5574.8268507566918]
Function value: 3.2719166190023592
Iterations: 30
Function calls: 121
Gradient calls: 39
Hessian calls: 30
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (3.271916619 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 0.7 ,
500.000000000000114])fk: 13663.613651402124
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0.7, 500] fk:
13663.6136514
Parameter values: [0.83460704316366796, 0.065753592508298486,
4749.155306171383]
Function value: 5.1329515327788269e-16
Iterations: 14
Function calls: 30
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.346070431636680e-01, 6.575359250829849e-02,
4.749155306171383e+03])fk: 5.1329515327788269e-16
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83461, 0.065754, 4749.2] fk:
5.13295153278e-16
Parameter values: [0.83460704318418555, 0.065753592072188505,
4749.1553142470138]
Function value: 6.017212182792834e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.346070431841855e-01, 6.575359207218850e-02,
4.749155314247014e+03])fk: 6.017212182792834e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83461, 0.065754, 4749.2] fk:
6.01721218279e-27
Parameter values: [0.83460704318418533, 0.065753592072188199,
4749.1553142470229]
Function value: 5.4271564515289784e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83460704318418533, 0.065753592072188199,
4749.1553142470229]
Function value: 5.4271564515289784e-27
Iterations: 16
Function calls: 36
Gradient calls: 19
Hessian calls: 16
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value
(5.42715645153e-27 < None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 1817.0254623414855
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
1817.02546234
Parameter values: [0.80460695988056397, 0.10397786785016483,
3927.9807591367035]
Function value: 1.0776083531426451e-14
Iterations: 16
Function calls: 37
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.046069598805640e-01, 1.039778678501648e-01,
3.927980759136703e+03])fk: 1.0776083531426451e-14
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80461, 0.10398, 3928] fk:
1.07760835314e-14
Parameter values: [0.80460695979067887, 0.10397786626191666,
3927.9807906967126]
Function value: 3.0019491123818917e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.046069597906789e-01, 1.039778662619167e-01,
3.927980790696713e+03])fk: 3.0019491123818917e-29
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80461, 0.10398, 3928] fk:
3.00194911238e-29
Parameter values: [0.80460695979067887, 0.10397786626191666,
3927.9807906967126]
Function value: 3.0019491123818917e-29
Iterations: 1
Function calls: 44
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80460695979067887, 0.10397786626191666,
3927.9807906967126]
Function value: 3.0019491123818917e-29
Iterations: 18
Function calls: 84
Gradient calls: 21
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value
(3.00194911238e-29 < None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 5849.2476324833406
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
5849.24763248
Parameter values: [0.81371179829622931, 0.094306157598633741,
4352.4436209419819]
Function value: 2.84883923525466e-08
Iterations: 18
Function calls: 51
Gradient calls: 19
Hessian calls: 18
Warning: None
k: 1 xk: array([ 8.137117982962293e-01, 9.430615759863374e-02,
4.352443620941982e+03])fk: 2.84883923525466e-08
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81371, 0.094306, 4352.4] fk:
2.84883923525e-08
Parameter values: [0.81371185064850593, 0.094304351208844811,
4352.4789496828889]
Function value: 3.2800027840190003e-17
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.137118506485059e-01, 9.430435120884481e-02,
4.352478949682889e+03])fk: 3.2800027840190003e-17
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81371, 0.094304, 4352.5] fk:
3.28000278402e-17
Parameter values: [0.81371185065031149, 0.094304351147473695,
4352.4789508815229]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.137118506503115e-01, 9.430435114747369e-02,
4.352478950881523e+03])fk: 0.0
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81371, 0.094304, 4352.5] fk: 0.0
Parameter values: [0.81371185065031149, 0.094304351147473695,
4352.4789508815229]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81371185065031149, 0.094304351147473695,
4352.4789508815229]
Function value: 0.0
Iterations: 21
Function calls: 60
Gradient calls: 25
Hessian calls: 21
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 2926.2481073703448
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
2926.24810737
Parameter values: [0.83227513638508177, 0.14635802446204477,
3361.8148589184279]
Function value: 5.4760521460130101e-08
Iterations: 20
Function calls: 52
Gradient calls: 21
Hessian calls: 20
Warning: None
k: 1 xk: array([ 8.322751363850818e-01, 1.463580244620448e-01,
3.361814858918428e+03])fk: 5.4760521460130101e-08
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83228, 0.14636, 3361.8] fk:
5.47605214601e-08
Parameter values: [0.83227478767300944, 0.1463564922538092,
3361.8466510070689]
Function value: 8.2775232541198649e-17
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.322747876730094e-01, 1.463564922538092e-01,
3.361846651007069e+03])fk: 8.2775232541198649e-17
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83227, 0.14636, 3361.8] fk:
8.27752325412e-17
Parameter values: [0.83227478765949192, 0.14635649219419125,
3361.846652243119]
Function value: 8.9007987078851474e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.322747876594919e-01, 1.463564921941913e-01,
3.361846652243119e+03])fk: 8.9007987078851474e-29
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.83227, 0.14636, 3361.8] fk:
8.90079870789e-29
Parameter values: [0.83227478765949192, 0.14635649219419125,
3361.846652243119]
Function value: 8.9007987078851474e-29
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83227478765949192, 0.14635649219419125,
3361.846652243119]
Function value: 8.9007987078851474e-29
Iterations: 23
Function calls: 103
Gradient calls: 27
Hessian calls: 23
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value
(8.90079870789e-29 < None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 5870.5143345180768
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
5870.51433452
Parameter values: [0.82223085186587253, 0.14932410375092475,
2430.2485794583131]
Function value: 2.6076899382637592e-08
Iterations: 7
Function calls: 16
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 1 xk: array([ 8.222308518658725e-01, 1.493241037509248e-01,
2.430248579458313e+03])fk: 2.6076899382637592e-08
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82223, 0.14932, 2430.2] fk:
2.60768993826e-08
Parameter values: [0.82223048658776821, 0.1493237388705114,
2430.2563472534775]
Function value: 4.3790618881753129e-18
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.222304865877682e-01, 1.493237388705114e-01,
2.430256347253478e+03])fk: 4.3790618881753129e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82223, 0.14932, 2430.3] fk:
4.37906188818e-18
Parameter values: [0.82223048658303177, 0.14932373886578304,
2430.2563473541427]
Function value: 6.357018184795029e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.222304865830318e-01, 1.493237388657830e-01,
2.430256347354143e+03])fk: 6.357018184795029e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82223, 0.14932, 2430.3] fk:
6.3570181848e-28
Parameter values: [0.82223048658303177, 0.14932373886578301,
2430.2563473541427]
Function value: 3.6089315763140763e-28
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82223048658303177, 0.14932373886578301,
2430.2563473541427]
Function value: 3.6089315763140763e-28
Iterations: 10
Function calls: 27
Gradient calls: 14
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value
(3.60893157631e-28 < None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 11425.478427106285
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
11425.4784271
Parameter values: [0.8266508862143449, 0.10052047461728071,
3838.0462647903273]
Function value: 8.0345012601342583e-15
Iterations: 13
Function calls: 27
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ 8.266508862143449e-01, 1.005204746172807e-01,
3.838046264790327e+03])fk: 8.0345012601342583e-15
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82665, 0.10052, 3838] fk:
8.03450126013e-15
Parameter values: [0.8266508861217019, 0.1005204736952959,
3838.0462831332366]
Function value: 4.2353159487878636e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.266508861217019e-01, 1.005204736952959e-01,
3.838046283133237e+03])fk: 4.2353159487878636e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82665, 0.10052, 3838] fk:
4.23531594879e-28
Parameter values: [0.82665088612170179, 0.1005204736952957,
3838.0462831332393]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82665088612170179, 0.1005204736952957,
3838.0462831332393]
Function value: 0.0
Iterations: 15
Function calls: 33
Gradient calls: 18
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 11852.961460599812
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
11852.9614606
Parameter values: [0.78882914452036546, 0.082244977753184817,
4424.5631636271301]
Function value: 8.3702159603268017e-18
Iterations: 13
Function calls: 33
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ 7.888291445203655e-01, 8.224497775318482e-02,
4.424563163627130e+03])fk: 8.3702159603268017e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.78883, 0.082245, 4424.6] fk:
8.37021596033e-18
Parameter values: [0.78882914452099739, 0.082244977712462142,
4424.5631644454315]
Function value: 1.3344428140508043e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.888291445209974e-01, 8.224497771246214e-02,
4.424563164445432e+03])fk: 1.3344428140508043e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.78883, 0.082245, 4424.6] fk:
1.33444281405e-27
Parameter values: [0.78882914452099739, 0.082244977712462142,
4424.5631644454315]
Function value: 1.3344428140508043e-27
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.78882914452099739, 0.082244977712462142,
4424.5631644454315]
Function value: 1.3344428140508043e-27
Iterations: 15
Function calls: 81
Gradient calls: 18
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value
(1.33444281405e-27 < None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
50.000000000000007])fk: 7688.9902633496358
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 50] fk:
7688.99026335
Parameter values: [0.77040793038631095, -0.00083450910836125084,
6511.0257346690432]
Function value: 2.2984330780203659
Iterations: 13
Function calls: 33
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ 7.704079303863109e-01, -8.345091083612508e-04,
6.511025734669043e+03])fk: 2.2636128054234712
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77041, -0.00083451, 6511] fk:
2.40289389581
Parameter values: [0.77034079144301359, -8.9758745886000683e-06,
6496.0196981330137]
Function value: 2.3340005094496341
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 7.703407914430136e-01, -8.975874588600068e-06,
6.496019698133014e+03])fk: 2.3332434079072017
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -8.9759e-06, 6496] fk:
2.33402467935
Parameter values: [0.77034006869710803, -4.8906209877924522e-08,
6495.8574767143273]
Function value: 2.334008653874907
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 7.703400686971080e-01, -4.890620987792452e-08,
6.495857476714327e+03])fk: 2.3340044843335823
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -4.8906e-08, 6495.9] fk:
2.33400865531
Parameter values: [0.77034006474856886, -1.3361083677099867e-10,
6495.8565904184443]
Function value: 2.334008654355872
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 7.703400647485689e-01, -1.336108367709987e-10,
6.495856590418444e+03])fk: 2.3340086429634503
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -1.3361e-10, 6495.9] fk:
2.33400865436
Parameter values: [0.7703400647441927, -7.9551692980785526e-11,
6495.85658943609]
Function value: 2.3340086543558285
Iterations: 5
Function calls: 34
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 5 xk: array([ 7.703400647441927e-01, -7.955169298078553e-11,
6.495856589436090e+03])fk: 2.3340086475727886
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -7.9552e-11, 6495.9] fk:
2.33400865436
Parameter values: [0.7703400647441927, -7.955121158992286e-11,
6495.8565894360818]
Function value: 2.3340086543558192
Iterations: 5
Function calls: 127
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 6 xk: array([ 7.703400647441927e-01, -7.955121158992286e-11,
6.495856589436082e+03])fk: 2.3340086475728046
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -7.9551e-11, 6495.9] fk:
2.33400865436
Parameter values: [0.7703400647441927, -7.9551115950901891e-11,
6495.8565894360818]
Function value: 2.3340086543558414
Iterations: 8
Function calls: 210
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 7 xk: array([ 7.703400647441927e-01, -7.955111595090189e-11,
6.495856589436082e+03])fk: 2.3340086475728046
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, -7.9551e-11, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473212047, 6.957253041295472e-11,
6495.8565867262141]
Function value: 2.3340086543558352
Iterations: 3
Function calls: 11
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 8 xk: array([ 7.703400647321205e-01, 6.957253041295472e-11,
6.495856586726214e+03])fk: 2.3340086602880206
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 6.9573e-11, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775241, 5.955463014464183e-15,
6495.8565879903808]
Function value: 2.3340086543558853
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 9 xk: array([ 7.703400647377524e-01, 5.955463014464183e-15,
6.495856587990381e+03])fk: 2.3340086543563929
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 5.9555e-15, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775241, 5.5600958877213119e-15,
6495.8565879903872]
Function value: 2.3340086543558654
Iterations: 3
Function calls: 31
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 10 xk: array([ 7.703400647377524e-01, 5.560095887721312e-15,
6.495856587990387e+03])fk: 2.3340086543563396
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 5.5601e-15, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775252, 4.5140381799311678e-15,
6495.8565879904063]
Function value: 2.3340086543558636
Iterations: 2
Function calls: 19
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 11 xk: array([ 7.703400647377525e-01, 4.514038179931168e-15,
6.495856587990406e+03])fk: 2.3340086543562486
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 4.514e-15, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775285, 4.3155697142679582e-16,
6495.8565879904791]
Function value: 2.3340086543558609
Iterations: 2
Function calls: 17
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 12 xk: array([ 7.703400647377528e-01, 4.315569714267958e-16,
6.495856587990479e+03])fk: 2.3340086543558978
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 4.3156e-16, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775285, 4.0985968460642485e-16,
6495.8565879904791]
Function value: 2.3340086543558547
Iterations: 2
Function calls: 22
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 13 xk: array([ 7.703400647377528e-01, 4.098596846064248e-16,
6.495856587990479e+03])fk: 2.3340086543558898
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.77034, 4.0986e-16, 6495.9] fk:
2.33400865436
Parameter values: [0.77034006473775285, 4.0906162797419389e-16,
6495.8565879904791]
Function value: 2.3340086543558547
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.77034006473775285, 4.0906162797419389e-16,
6495.8565879904791]
Function value: 2.3340086543558898
Iterations: 51
Function calls: 537
Gradient calls: 65
Hessian calls: 51
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (2.33400865436 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 9648.7848530706196
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
9648.78485307
Parameter values: [0.82071303663269868, -0.0013466573924085287,
6388.9917909019359]
Function value: 8.8405287172207476
Iterations: 12
Function calls: 31
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.207130366326987e-01, -1.346657392408529e-03,
6.388991790901936e+03])fk: 8.7498544105943203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82071, -0.0013467, 6389] fk:
9.1125516371
Parameter values: [0.82057126555755289, -1.4099333058113309e-05,
6365.0939512003888]
Function value: 8.9330945141459868
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.205712655575529e-01, -1.409933305811331e-05,
6.365093951200389e+03])fk: 8.9311759379176454
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, -1.4099e-05, 6365.1] fk:
8.9331541515
Parameter values: [0.82056977798761177, -7.5059628467787761e-08,
6364.8424031620807]
Function value: 8.9331146049148966
Iterations: 3
Function calls: 8
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 3 xk: array([ 8.205697779876118e-01, -7.505962846778776e-08,
6.364842403162081e+03])fk: 8.9331042841696124
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, -7.506e-08, 6364.8] fk:
8.9331146083
Parameter values: [0.82056977004745801, -2.0035226868894397e-10,
6364.8410604376404]
Function value: 8.9331146060476865
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.205697700474580e-01, -2.003522686889440e-10,
6.364841060437640e+03])fk: 8.9331145784961024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, -2.0035e-10, 6364.8] fk:
8.93311460605
Parameter values: [0.82056977004745801, -2.0035226272596264e-10,
6364.8410604376404]
Function value: 8.9331146060477344
Iterations: 1
Function calls: 28
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.205697700474580e-01, -2.003522627259626e-10,
6.364841060437640e+03])fk: 8.9331145784961024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, -2.0035e-10, 6364.8] fk:
8.93311460605
Parameter values: [0.82056977001560438, 9.9975150734601865e-11,
6364.8410550507624]
Function value: 8.9331146060477433
Iterations: 2
Function calls: 9
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 8.205697700156044e-01, 9.997515073460187e-11,
6.364841055050762e+03])fk: 8.933114619795921
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, 9.9975e-11, 6364.8] fk:
8.93311460605
Parameter values: [0.82056977002620524, 3.3435269176298858e-14,
6364.8410568433783]
Function value: 8.9331146060477504
Iterations: 3
Function calls: 10
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 7 xk: array([ 8.205697700262052e-01, 3.343526917629886e-14,
6.364841056843378e+03])fk: 8.9331146060523476
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, 3.3435e-14, 6364.8] fk:
8.93311460605
Parameter values: [0.82056977002620768, 9.3985223027820796e-15,
6364.8410568438112]
Function value: 8.9331146060476332
Iterations: 4
Function calls: 24
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 8 xk: array([ 8.205697700262077e-01, 9.398522302782080e-15,
6.364841056843811e+03])fk: 8.9331146060489264
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82057, 9.3985e-15, 6364.8] fk:
8.93311460605
Parameter values: [0.82056977002620768, 9.3976620395171376e-15,
6364.8410568438112]
Function value: 8.9331146060476332
Iterations: 1
Function calls: 17
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82056977002620768, 9.3976620395171376e-15,
6364.8410568438112]
Function value: 8.9331146060489264
Iterations: 29
Function calls: 135
Gradient calls: 38
Hessian calls: 29
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (8.93311460605 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 9738.3073971152171
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
9738.30739712
Parameter values: [0.84821434700588128, 0.046269274766655662,
5477.6403329747627]
Function value: 2.0511724613168262e-16
Iterations: 15
Function calls: 34
Gradient calls: 16
Hessian calls: 15
Warning: None
k: 1 xk: array([ 8.482143470058813e-01, 4.626927476665566e-02,
5.477640332974763e+03])fk: 2.0511724613168262e-16
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84821, 0.046269, 5477.6] fk:
2.05117246132e-16
Parameter values: [0.84821434705322796, 0.046269274302277723,
5477.6403413016524]
Function value: 9.7648502122023638e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.482143470532280e-01, 4.626927430227772e-02,
5.477640341301652e+03])fk: 9.7648502122023638e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84821, 0.046269, 5477.6] fk:
9.7648502122e-28
Parameter values: [0.84821434705322796, 0.046269274302277723,
5477.6403413016524]
Function value: 9.7648502122023638e-28
Iterations: 1
Function calls: 44
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84821434705322796, 0.046269274302277723,
5477.6403413016524]
Function value: 9.7648502122023638e-28
Iterations: 17
Function calls: 81
Gradient calls: 20
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (9.7648502122e-28
< None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 19593.038423656464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
19593.0384237
Parameter values: [0.87339109612703114, -0.00014433891151516821,
5906.2798196347667]
Function value: 0.054275696403529132
Iterations: 13
Function calls: 31
Gradient calls: 14
Hessian calls: 13
Warning: None
k: 1 xk: array([ 8.733910961270311e-01, -1.443389115151682e-04,
5.906279819634767e+03])fk: 0.053234010334659951
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87339, -0.00014434, 5906.3] fk:
0.0574007546101
Parameter values: [0.87337766865915512, -1.4843582276249167e-06,
5903.8504961508306]
Function value: 0.055338795538970385
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.733776686591551e-01, -1.484358227624917e-06,
5.903850496150831e+03])fk: 0.055317150141948192
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87338, -1.4844e-06, 5903.9] fk:
0.0553394565348
Parameter values: [0.87337752993248552, -7.6848624211124697e-09,
5903.8253835469113]
Function value: 0.055339018152353515
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.733775299324855e-01, -7.684862421112470e-09,
5.903825383546911e+03])fk: 0.055338904936656642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87338, -7.6849e-09, 5903.8] fk:
0.0553390181878
Parameter values: [0.87337752921315792, -2.0012723110902139e-11,
5903.8252531872486]
Function value: 0.05533901816422096
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.733775292131579e-01, -2.001272311090214e-11,
5.903825253187249e+03])fk: 0.055339017869356605
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87338, -2.0013e-11, 5903.8] fk:
0.0553390181642
Parameter values: [0.87337752921128031, -2.6004925404150941e-14,
5903.8252528473522]
Function value: 0.055339018164221196
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.733775292112803e-01, -2.600492540415094e-14,
5.903825252847352e+03])fk: 0.055339018163838044
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87338, -2.6005e-14, 5903.8] fk:
0.0553390181642
Parameter values: [0.87337752921127909, -1.2712063638201296e-14,
5903.8252528471257]
Function value: 0.055339018164214736
Iterations: 9
Function calls: 110
Gradient calls: 10
Hessian calls: 9
Warning: None
k: 6 xk: array([ 8.733775292112791e-01, -1.271206363820130e-14,
5.903825252847126e+03])fk: 0.055339018164027441
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.87338, -1.2712e-14, 5903.8] fk:
0.0553390181642
Parameter values: [0.87337752921127909, -1.2712054550778757e-14,
5903.8252528471257]
Function value: 0.055339018164214736
Iterations: 1
Function calls: 24
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.87337752921127909, -1.2712054550778757e-14,
5903.8252528471257]
Function value: 0.055339018164027441
Iterations: 28
Function calls: 179
Gradient calls: 35
Hessian calls: 28
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (0.055339018164 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 22698.23174497778
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
22698.231745
Parameter values: [0.84030866403438409, -0.0019610059883591246,
5747.1010970487723]
Function value: 5.4747960376702185
Iterations: 12
Function calls: 26
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.403086640343841e-01, -1.961005988359125e-03,
5.747101097048772e+03])fk: 5.2825188133512011
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84031, -0.001961, 5747.1] fk:
6.05162771063
Parameter values: [0.84017710952058933, -5.0851994275266196e-05,
5715.0739288013056]
Function value: 5.6769832665926634
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.401771095205893e-01, -5.085199427526620e-05,
5.715073928801306e+03])fk: 5.6667525675311063
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84018, -5.0852e-05, 5715.1] fk:
5.67775904419
Parameter values: [0.84017370913269607, -6.8106583979304973e-07,
5714.2329250781722]
Function value: 5.6772487847013133
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.401737091326961e-01, -6.810658397930497e-07,
5.714232925078172e+03])fk: 5.6771082078009103
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -6.8107e-07, 5714.2] fk:
5.67724906301
Parameter values: [0.84017366330342413, -4.5938528210896826e-09,
5714.2215856070443]
Function value: 5.6772488787228363
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 4 xk: array([ 8.401736633034241e-01, -4.593852821089683e-09,
5.714221585607044e+03])fk: 5.6772479298843042
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -4.5939e-09, 5714.2] fk:
5.67724887875
Parameter values: [0.8401736629933223, -1.5549432975633937e-11,
5714.221508862749]
Function value: 5.6772488787313344
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.401736629933223e-01, -1.554943297563394e-11,
5.714221508862749e+03])fk: 5.677248875519644
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5549e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.5518503149302359e-11,
5714.2215088622306]
Function value: 5.6772488787312474
Iterations: 7
Function calls: 156
Gradient calls: 8
Hessian calls: 7
Warning: None
k: 6 xk: array([ 8.401736629933203e-01, -1.551850314930236e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.5518503149217748e-11,
5714.2215088622306]
Function value: 5.6772488787312492
Iterations: 1
Function calls: 41
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 7 xk: array([ 8.401736629933203e-01, -1.551850314921775e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.5518503149193058e-11,
5714.2215088622306]
Function value: 5.6772488787312518
Iterations: 1
Function calls: 43
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 8 xk: array([ 8.401736629933203e-01, -1.551850314919306e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.5518503149186444e-11,
5714.2215088622306]
Function value: 5.6772488787312563
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 9 xk: array([ 8.401736629933203e-01, -1.551850314918644e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.5518503149183025e-11,
5714.2215088622306]
Function value: 5.6772488787312652
Iterations: 1
Function calls: 46
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 10 xk: array([ 8.401736629933203e-01, -1.551850314918303e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.551850314918129e-11,
5714.2215088622306]
Function value: 5.6772488787312838
Iterations: 1
Function calls: 47
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 11 xk: array([ 8.401736629933203e-01, -1.551850314918129e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.8401736629933203, -1.551850314918118e-11,
5714.2215088622306]
Function value: 5.6772488787313211
Iterations: 1
Function calls: 51
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 12 xk: array([ 8.401736629933203e-01, -1.551850314918118e-11,
5.714221508862231e+03])fk: 5.6772488755259456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, -1.5519e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.84017366299122609, 1.5396854384185534e-11,
5714.221508344006]
Function value: 5.6772488787312376
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 13 xk: array([ 8.401736629912261e-01, 1.539685438418553e-11,
5.714221508344006e+03])fk: 5.6772488819114617
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, 1.5397e-11, 5714.2] fk:
5.67724887873
Parameter values: [0.84017366299226925, 1.0210777260141654e-16,
5714.221508602096]
Function value: 5.6772488787313762
Iterations: 2
Function calls: 9
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 14 xk: array([ 8.401736629922693e-01, 1.021077726014165e-16,
5.714221508602096e+03])fk: 5.6772488787313975
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, 1.0211e-16, 5714.2] fk:
5.67724887873
Parameter values: [0.84017366299226914, 4.9458118420796561e-17,
5714.2215086020942]
Function value: 5.6772488787313327
Iterations: 2
Function calls: 11
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 15 xk: array([ 8.401736629922691e-01, 4.945811842079656e-17,
5.714221508602094e+03])fk: 5.6772488787313433
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84017, 4.9458e-17, 5714.2] fk:
5.67724887873
Parameter values: [0.84017366299226914, 4.9453590393787896e-17,
5714.2215086020942]
Function value: 5.6772488787313327
Iterations: 1
Function calls: 17
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84017366299226914, 4.9453590393787896e-17,
5714.2215086020942]
Function value: 5.6772488787313433
Iterations: 41
Function calls: 523
Gradient calls: 57
Hessian calls: 41
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (5.67724887873 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1. , 0.9 ,
500.000000000000114])fk: 10393.752051839701
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.9, 500] fk:
10393.7520518
Parameter values: [0.85621584656451377, 0.040699660887791284,
4560.2247843491332]
Function value: -500.00000000000006
Iterations: 12
Function calls: 26
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.562158465645138e-01, 4.069966088779128e-02,
4.560224784349133e+03])fk: 8.0461123768619282e-19
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85622, 0.0407, 4560.2] fk:
8.04611237686e-19
Parameter values: [0.85621584656469307, 0.040699660875498395,
4560.2247845540687]
Function value: 5.7601655560421153e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.562158465646931e-01, 4.069966087549839e-02,
4.560224784554069e+03])fk: 5.7601655560421153e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85622, 0.0407, 4560.2] fk:
5.76016555604e-27
Parameter values: [0.85621584656469285, 0.040699660875498707,
4560.2247845540642]
Function value: 2.9001370834199022e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.85621584656469285, 0.040699660875498707,
4560.2247845540642]
Function value: 2.9001370834199022e-28
Iterations: 14
Function calls: 32
Gradient calls: 17
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value
(2.90013708342e-28 < None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 6.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 17986.878426443443
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 500] fk:
17986.8784264
Parameter values: [0.81730321256798999, 0.080679693297205049,
4277.9000082587281]
Function value: 1.5494195956023101e-09
Iterations: 10
Function calls: 21
Gradient calls: 11
Hessian calls: 10
Warning: None
k: 1 xk: array([ 8.173032125679900e-01, 8.067969329720505e-02,
4.277900008258728e+03])fk: 1.5494195956023101e-09
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8173, 0.08068, 4277.9] fk:
1.5494195956e-09
Parameter values: [0.81730321228424618, 0.08067928717719762,
4277.9078623320038]
Function value: 1.239911637414733e-19
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.173032122842462e-01, 8.067928717719762e-02,
4.277907862332004e+03])fk: 1.239911637414733e-19
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8173, 0.080679, 4277.9] fk:
1.23991163741e-19
Parameter values: [0.81730321228424629, 0.080679287173565734,
4277.9078624022186]
Function value: 2.1036825869990141e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.173032122842463e-01, 8.067928717356573e-02,
4.277907862402219e+03])fk: 2.1036825869990141e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8173, 0.080679, 4277.9] fk:
2.103682587e-27
Parameter values: [0.81730321228424618, 0.08067928717356565,
4277.9078624022204]
Function value: 1.6407419928917545e-27
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81730321228424618, 0.08067928717356565,
4277.9078624022204]
Function value: 1.6407419928917545e-27
Iterations: 13
Function calls: 31
Gradient calls: 17
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value
(1.64074199289e-27 < None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 30638.384769169355
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
30638.3847692
Parameter values: [0.84147586058303903, -0.0027208279170772382,
5956.0108811190612]
Function value: 11.253755819876659
Iterations: 14
Function calls: 36
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.414758605830390e-01, -2.720827917077238e-03,
5.956010881119061e+03])fk: 10.883610592159316
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84148, -0.0027208, 5956] fk:
12.364191503
Parameter values: [0.84122379427744143, -7.6665628568427924e-05,
5909.9506032740474]
Function value: 11.644584646794121
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.412237942774414e-01, -7.666562856842792e-05,
5.909950603274047e+03])fk: 11.623137486684817
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -7.6666e-05, 5910] fk:
11.6463479324
Parameter values: [0.84121666357297042, -1.1247356885095374e-06,
5908.6340214270595]
Function value: 11.645189650185179
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.412166635729704e-01, -1.124735688509537e-06,
5.908634021427059e+03])fk: 11.644866130239336
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -1.1247e-06, 5908.6] fk:
11.6451904092
Parameter values: [0.84121655821783947, -8.3174138049840979e-09,
5908.6145633930682]
Function value: 11.645189906933016
Iterations: 3
Function calls: 25
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 4 xk: array([ 8.412165582178395e-01, -8.317413804984098e-09,
5.908614563393068e+03])fk: 11.645187512606268
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -8.3174e-09, 5908.6] fk:
11.645189907
Parameter values: [0.841216557436266, -3.0911196210457539e-11,
5908.6144189638253]
Function value: 11.645189906961061
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.412165574362660e-01, -3.091119621045754e-11,
5.908614418963825e+03])fk: 11.645189898062579
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -3.0911e-11, 5908.6] fk:
11.645189907
Parameter values: [0.84121655743335477, -5.7468944632853533e-14,
5908.6144184260756]
Function value: 11.645189906961045
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 8.412165574333548e-01, -5.746894463285353e-14,
5.908614418426076e+03])fk: 11.645189906944502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -5.7469e-14, 5908.6] fk:
11.645189907
Parameter values: [0.84121655743335466, -5.6566652524806292e-14,
5908.6144184260602]
Function value: 11.645189906960942
Iterations: 3
Function calls: 42
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 7 xk: array([ 8.412165574333547e-01, -5.656665252480629e-14,
5.908614418426060e+03])fk: 11.645189906944658
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84122, -5.6567e-14, 5908.6] fk:
11.645189907
Parameter values: [0.84121655743335466, -5.656600547433115e-14,
5908.6144184260602]
Function value: 11.645189906960942
Iterations: 1
Function calls: 20
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84121655743335466, -5.656600547433115e-14,
5908.6144184260602]
Function value: 11.645189906944658
Iterations: 28
Function calls: 144
Gradient calls: 36
Hessian calls: 28
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (11.6451899069 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 11173.417320234024
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
11173.4173202
Parameter values: [0.85773820464877915, 0.099928756563427451,
3632.5749073496117]
Function value: 1.1541099416058186e-11
Iterations: 14
Function calls: 33
Gradient calls: 15
Hessian calls: 14
Warning: None
k: 1 xk: array([ 8.577382046487791e-01, 9.992875656342745e-02,
3.632574907349612e+03])fk: 1.1541099416058186e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85774, 0.099929, 3632.6] fk:
1.15410994161e-11
Parameter values: [0.85773820052926764, 0.099928729353929449,
3632.5754288603725]
Function value: 5.2360546722897312e-24
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.577382005292676e-01, 9.992872935392945e-02,
3.632575428860373e+03])fk: 5.2360546722897312e-24
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85774, 0.099929, 3632.6] fk:
5.23605467229e-24
Parameter values: [0.85773820052926497, 0.099928729353911158,
3632.5754288607232]
Function value: 4.126579620600651e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.577382005292650e-01, 9.992872935391116e-02,
3.632575428860723e+03])fk: 4.126579620600651e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.85774, 0.099929, 3632.6] fk:
4.1265796206e-27
Parameter values: [0.85773820052926464, 0.099928729353911144,
3632.5754288607232]
Function value: 7.2584994265796441e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.85773820052926464, 0.099928729353911144,
3632.5754288607232]
Function value: 7.2584994265796441e-28
Iterations: 17
Function calls: 42
Gradient calls: 21
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value
(7.25849942658e-28 < None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 11279.678537074005
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
11279.6785371
Parameter values: [0.76450321140299105, 0.13526187014491634,
2453.8755668064891]
Function value: 5.6014822879907968e-13
Iterations: 8
Function calls: 17
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 7.645032114029910e-01, 1.352618701449163e-01,
2.453875566806489e+03])fk: 5.6014822879907968e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7645, 0.13526, 2453.9] fk:
5.60148228799e-13
Parameter values: [0.76450320993825405, 0.13526186871185986,
2453.8756002777413]
Function value: 4.5587223465560906e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.645032099382540e-01, 1.352618687118599e-01,
2.453875600277741e+03])fk: 4.5587223465560906e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7645, 0.13526, 2453.9] fk:
4.55872234656e-27
Parameter values: [0.76450320993825416, 0.13526186871185972,
2453.8756002777432]
Function value: 3.6528569010559743e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.76450320993825416, 0.13526186871185972,
2453.8756002777432]
Function value: 3.6528569010559743e-28
Iterations: 10
Function calls: 23
Gradient calls: 13
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value
(3.65285690106e-28 < None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 20278.315591578612
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
20278.3155916
Parameter values: [0.81443268433198734, -0.0031122720666298237,
6545.6434696072911]
Function value: 20.06342083775899
Iterations: 11
Function calls: 28
Gradient calls: 12
Hessian calls: 11
Warning: None
k: 1 xk: array([ 8.144326843319873e-01, -3.112272066629824e-03,
6.545643469607291e+03])fk: 19.579108966922778
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81443, -0.0031123, 6545.6] fk:
21.5163564503
Parameter values: [0.81410239583825317, -7.5553437921315218e-05,
6490.9396398055205]
Function value: 20.571049941247288
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.141023958382532e-01, -7.555343792131522e-05,
6.490939639805521e+03])fk: 20.546964823611081
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8141, -7.5553e-05, 6490.9] fk:
20.5727624378
Parameter values: [0.81409433096132311, -9.5278115276884634e-07,
6489.5955119326636]
Function value: 20.571635167633676
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 3 xk: array([ 8.140943309613231e-01, -9.527811527688463e-07,
6.489595511932664e+03])fk: 20.571324057480219
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -9.5278e-07, 6489.6] fk:
20.5716357123
Parameter values: [0.81409422862796987, -6.0495434168828643e-09,
6489.5784539868901]
Function value: 20.571635351497342
Iterations: 2
Function calls: 18
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 8.140942286279699e-01, -6.049543416882864e-09,
6.489578453986890e+03])fk: 20.571633374981889
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -6.0495e-09, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797634889, -1.9291114995938488e-11,
6489.5783453345202]
Function value: 20.571635351512136
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.140942279763489e-01, -1.929111499593849e-11,
6.489578345334520e+03])fk: 20.57163534520927
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.9291e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606812, -1.6694285013285543e-11,
6489.5783452877322]
Function value: 20.571635351511929
Iterations: 6
Function calls: 92
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 6 xk: array([ 8.140942279760681e-01, -1.669428501328554e-11,
6.489578345287732e+03])fk: 20.571635346057509
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6694e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692731110961603e-11,
6489.5783452877049]
Function value: 20.571635351511851
Iterations: 3
Function calls: 64
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 7 xk: array([ 8.140942279760680e-01, -1.669273111096160e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692730675848167e-11,
6489.5783452877049]
Function value: 20.571635351511855
Iterations: 1
Function calls: 29
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 8 xk: array([ 8.140942279760680e-01, -1.669273067584817e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692730559275277e-11,
6489.5783452877049]
Function value: 20.571635351511858
Iterations: 1
Function calls: 31
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 9 xk: array([ 8.140942279760680e-01, -1.669273055927528e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.669273054421636e-11,
6489.5783452877049]
Function value: 20.571635351511869
Iterations: 1
Function calls: 34
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 10 xk: array([ 8.140942279760680e-01, -1.669273054421636e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692730536565059e-11,
6489.5783452877049]
Function value: 20.57163535151189
Iterations: 1
Function calls: 35
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 11 xk: array([ 8.140942279760680e-01, -1.669273053656506e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692730532708943e-11,
6489.5783452877049]
Function value: 20.571635351511933
Iterations: 1
Function calls: 36
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 12 xk: array([ 8.140942279760680e-01, -1.669273053270894e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797606801, -1.6692730531741106e-11,
6489.5783452877049]
Function value: 20.571635351512018
Iterations: 1
Function calls: 38
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 13 xk: array([ 8.140942279760680e-01, -1.669273053174111e-11,
6.489578345287705e+03])fk: 20.571635346057935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -1.6693e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797246633, 1.6627306492123002e-11,
6489.5783446873511]
Function value: 20.571635351511841
Iterations: 3
Function calls: 10
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 14 xk: array([ 8.140942279724663e-01, 1.662730649212300e-11,
6.489578344687351e+03])fk: 20.571635356944491
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, 1.6627e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797291564, 1.2470489865947226e-11,
6489.578344762248]
Function value: 20.571635351512153
Iterations: 2
Function calls: 29
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 15 xk: array([ 8.140942279729156e-01, 1.247048986594723e-11,
6.489578344762248e+03])fk: 20.571635355586434
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, 1.247e-11, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797493758, -6.2352092656735923e-12,
6489.5783450992849]
Function value: 20.571635351511997
Iterations: 2
Function calls: 7
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 16 xk: array([ 8.140942279749376e-01, -6.235209265673592e-12,
6.489578345099285e+03])fk: 20.571635349474867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -6.2352e-12, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797493758, -6.2352077790850181e-12,
6489.5783450992849]
Function value: 20.571635351512185
Iterations: 1
Function calls: 25
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 17 xk: array([ 8.140942279749376e-01, -6.235207779085018e-12,
6.489578345099285e+03])fk: 20.571635349474867
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, -6.2352e-12, 6489.6] fk:
20.5716353515
Parameter values: [0.81409422797392694, 3.1176002415836551e-12,
6489.5783449307646]
Function value: 20.571635351512196
Iterations: 3
Function calls: 9
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 18 xk: array([ 8.140942279739269e-01, 3.117600241583655e-12,
6.489578344930765e+03])fk: 20.571635352530855
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, 3.1176e-12, 6489.6] fk:
20.5716353515
Parameter values: [0.8140942279742639, 6.0797350250538853e-19,
6489.5783449869368]
Function value: 20.571635351512235
Iterations: 3
Function calls: 10
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 19 xk: array([ 8.140942279742639e-01, 6.079735025053885e-19,
6.489578344986937e+03])fk: 20.571635351512235
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81409, 6.0797e-19, 6489.6] fk:
20.5716353515
Parameter values: [0.8140942279742639, 4.5598122203640329e-19,
6489.5783449869368]
Function value: 20.571635351512235
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.8140942279742639, 4.5598122203640329e-19,
6489.5783449869368]
Function value: 20.571635351512235
Iterations: 48
Function calls: 513
Gradient calls: 68
Hessian calls: 48
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (20.5716353515 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 8.000000000000000e-01, 5.000000000000000e-01,
5.000000000000001e+02])fk: 30088.883586262811
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0.5, 500] fk:
30088.8835863
Parameter values: [0.84920563415586137, 0.046872590674203386,
4951.9633528627919]
Function value: 6.1494704859977597e-14
Iterations: 16
Function calls: 33
Gradient calls: 17
Hessian calls: 16
Warning: None
k: 1 xk: array([ 8.492056341558614e-01, 4.687259067420339e-02,
4.951963352862792e+03])fk: 6.1494704859977597e-14
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84921, 0.046873, 4952] fk:
6.149470486e-14
Parameter values: [0.84920563446631836, 0.046872585663860475,
4951.9634429055432]
Function value: 5.7235074213581758e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.492056344663184e-01, 4.687258566386047e-02,
4.951963442905543e+03])fk: 5.7235074213581758e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.84921, 0.046873, 4952] fk:
5.72350742136e-27
Parameter values: [0.84920563446631847, 0.046872585663859191,
4951.9634429055641]
Function value: 5.7139378484565246e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.84920563446631847, 0.046872585663859191,
4951.9634429055641]
Function value: 5.7139378484565246e-28
Iterations: 18
Function calls: 39
Gradient calls: 21
Hessian calls: 18
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value
(5.71393784846e-28 < None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.7 , 0.6 ,
500.000000000000114])fk: 18593.14968668644
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.7, 0.6, 500] fk:
18593.1496867
Parameter values: [0.81131893620689532, 0.097430562956490996,
4181.7876292825777]
Function value: 3.4476747157207639e-10
Iterations: 12
Function calls: 27
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.113189362068953e-01, 9.743056295649100e-02,
4.181787629282578e+03])fk: 3.4476747157207639e-10
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81132, 0.097431, 4181.8] fk:
3.44767471572e-10
Parameter values: [0.81131893186858262, 0.097430390836896225,
4181.7910441410768]
Function value: 5.9179184184745536e-21
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.113189318685826e-01, 9.743039083689622e-02,
4.181791044141077e+03])fk: 5.9179184184745536e-21
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81132, 0.09743, 4181.8] fk:
5.91791841847e-21
Parameter values: [0.8113189318685643, 0.097430390836182823,
4181.7910441552303]
Function value: 2.3696036409124657e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.113189318685643e-01, 9.743039083618282e-02,
4.181791044155230e+03])fk: 2.3696036409124657e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81132, 0.09743, 4181.8] fk:
2.36960364091e-27
Parameter values: [0.81131893186856419, 0.097430390836182976,
4181.7910441552267]
Function value: 1.8597731409036579e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81131893186856419, 0.097430390836182976,
4181.7910441552267]
Function value: 1.8597731409036579e-27
Iterations: 15
Function calls: 36
Gradient calls: 19
Hessian calls: 15
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (1.8597731409e-27
< None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.6 , 0.5 ,
50.000000000000007])fk: 8786.0095524144454
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.6, 0.5, 50] fk:
8786.00955241
Parameter values: [0.80507468045444008, 0.075889587749936649,
4552.103956413971]
Function value: 1.2596210675317973e-12
Iterations: 17
Function calls: 39
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.050746804544401e-01, 7.588958774993665e-02,
4.552103956413971e+03])fk: 1.2596210675317973e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80507, 0.07589, 4552.1] fk:
1.25962106753e-12
Parameter values: [0.80507468112350034, 0.07588957357173641,
4552.1042302617061]
Function value: 7.3884492350655297e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.050746811235003e-01, 7.588957357173641e-02,
4.552104230261706e+03])fk: 7.3884492350655297e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80507, 0.07589, 4552.1] fk:
7.38844923507e-26
Parameter values: [0.80507468112350045, 0.075889573571733066,
4552.1042302617734]
Function value: 9.5665854906122509e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80507468112350045, 0.075889573571733066,
4552.1042302617734]
Function value: 9.5665854906122509e-28
Iterations: 19
Function calls: 45
Gradient calls: 22
Hessian calls: 19
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value
(9.56658549061e-28 < None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.5 , 0.4 ,
50.000000000000007])fk: 3896.9104085289932
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 50] fk:
3896.91040853
Parameter values: [0.83539805231553355, 0.050114025825458097,
5057.2712566125856]
Function value: 2.217312757920537e-12
Iterations: 17
Function calls: 42
Gradient calls: 18
Hessian calls: 17
Warning: None
k: 1 xk: array([ 8.353980523155335e-01, 5.011402582545810e-02,
5.057271256612586e+03])fk: 2.217312757920537e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8354, 0.050114, 5057.3] fk:
2.21731275792e-12
Parameter values: [0.83539805565983882, 0.050113989822015675,
5057.2719044122405]
Function value: 6.5660402997431661e-25
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.353980556598388e-01, 5.011398982201568e-02,
5.057271904412240e+03])fk: 6.5660402997431661e-25
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8354, 0.050114, 5057.3] fk:
6.56604029974e-25
Parameter values: [0.83539805565984049, 0.050113989821996004,
5057.2719044125943]
Function value: 3.1407955301784158e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.353980556598405e-01, 5.011398982199600e-02,
5.057271904412594e+03])fk: 3.1407955301784158e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8354, 0.050114, 5057.3] fk:
3.14079553018e-28
Parameter values: [0.83539805565984049, 0.050113989821996094,
5057.2719044125924]
Function value: 1.5256187377335294e-28
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.83539805565984049, 0.050113989821996094,
5057.2719044125924]
Function value: 1.5256187377335294e-28
Iterations: 20
Function calls: 53
Gradient calls: 24
Hessian calls: 20
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value
(1.52561873773e-28 < None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1.000000000000000e+00, 4.000000000000000e-01,
5.000000000000001e+02])fk: 32446.493009778736
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.4, 500] fk:
32446.4930098
Parameter values: [0.82350613147561891, 0.077856853864843048,
4304.8292824500259]
Function value: -500.00000000000006
Iterations: 15
Function calls: 32
Gradient calls: 16
Hessian calls: 15
Warning: None
k: 1 xk: array([ 8.235061314756189e-01, 7.785685386484305e-02,
4.304829282450026e+03])fk: 6.882953959595331e-19
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82351, 0.077857, 4304.8] fk:
6.8829539596e-19
Parameter values: [0.82350613147525209, 0.077856853853104036,
4304.8292826792022]
Function value: 6.8108741077757188e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.235061314752521e-01, 7.785685385310404e-02,
4.304829282679202e+03])fk: 6.8108741077757188e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.82351, 0.077857, 4304.8] fk:
6.81087410778e-27
Parameter values: [0.82350613147525198, 0.077856853853103911,
4304.829282679204]
Function value: 0.0
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.82350613147525198, 0.077856853853103911,
4304.829282679204]
Function value: 0.0
Iterations: 17
Function calls: 39
Gradient calls: 20
Hessian calls: 17
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 0.8 ,
500.000000000000114])fk: 9419.2439534462046
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0.8, 500] fk:
9419.24395345
Parameter values: [0.81774178276705134, 0.072524599377597088,
4104.2499453526943]
Function value: 8.798616324721437e-18
Iterations: 11
Function calls: 23
Gradient calls: 12
Hessian calls: 11
Warning: None
k: 1 xk: array([ 8.177417827670513e-01, 7.252459937759709e-02,
4.104249945352694e+03])fk: 8.798616324721437e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81774, 0.072525, 4104.2] fk:
8.79861632472e-18
Parameter values: [0.81774178276569309, 0.072524599346013213,
4104.2499459407882]
Function value: 4.0964060402570703e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.177417827656931e-01, 7.252459934601321e-02,
4.104249945940788e+03])fk: 4.0964060402570703e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81774, 0.072525, 4104.2] fk:
4.09640604026e-27
Parameter values: [0.81774178276569331, 0.072524599346013061,
4104.2499459407882]
Function value: 2.9307111429342477e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81774178276569331, 0.072524599346013061,
4104.2499459407882]
Function value: 2.9307111429342477e-28
Iterations: 13
Function calls: 29
Gradient calls: 16
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value
(2.93071114293e-28 < None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.8 , 0.6 ,
500.000000000000114])fk: 15598.250662806371
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.8, 0.6, 500] fk:
15598.2506628
Parameter values: [0.86594173991602041, 0.12266414896992255,
4059.579033729191]
Function value: 2.0501600331286502e-13
Iterations: 12
Function calls: 27
Gradient calls: 13
Hessian calls: 12
Warning: None
k: 1 xk: array([ 8.659417399160204e-01, 1.226641489699225e-01,
4.059579033729191e+03])fk: 2.0501600331286502e-13
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86594, 0.12266, 4059.6] fk:
2.05016003313e-13
Parameter values: [0.86594173958007403, 0.12266414333655426,
4059.5791428753409]
Function value: 1.7737559548886005e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.659417395800740e-01, 1.226641433365543e-01,
4.059579142875341e+03])fk: 1.7737559548886005e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.86594, 0.12266, 4059.6] fk:
1.77375595489e-26
Parameter values: [0.86594173958007425, 0.12266414333655318,
4059.57914287536]
Function value: 0.0
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.86594173958007425, 0.12266414333655318, 4059.57914287536]
Function value: 0.0
Iterations: 14
Function calls: 33
Gradient calls: 17
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (0.0 < None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 1. , 0.9 ,
500.000000000000114])fk: 6026.3625449029487
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1, 0.9, 500] fk:
6026.3625449
Parameter values: [0.80064520754735335, 0.091292696872569315,
4015.691089792997]
Function value: -499.99999999452228
Iterations: 8
Function calls: 17
Gradient calls: 9
Hessian calls: 8
Warning: None
k: 1 xk: array([ 8.006452075473534e-01, 9.129269687256931e-02,
4.015691089792997e+03])fk: 5.4777496912598417e-09
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80065, 0.091293, 4015.7] fk:
5.47774969126e-09
Parameter values: [0.80064515325788665, 0.09129190386972004,
4015.7062543232773]
Function value: 1.7640631145439174e-18
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.006451532578867e-01, 9.129190386972004e-02,
4.015706254323277e+03])fk: 1.7640631145439174e-18
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80065, 0.091292, 4015.7] fk:
1.76406311454e-18
Parameter values: [0.80064515325689634, 0.091291903855467954,
4015.7062545955287]
Function value: 1.0906876882341388e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 8.006451532568963e-01, 9.129190385546795e-02,
4.015706254595529e+03])fk: 1.0906876882341388e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.80065, 0.091292, 4015.7] fk:
1.09068768823e-27
Parameter values: [0.80064515325689622, 0.091291903855467885,
4015.70625459553]
Function value: 2.3197920143751644e-28
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.80064515325689622, 0.091291903855467885,
4015.70625459553]
Function value: 2.3197920143751644e-28
Iterations: 11
Function calls: 27
Gradient calls: 15
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value
(2.31979201438e-28 < None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.9 , 0.8 ,
500.000000000000114])fk: 10387.485775163519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.9, 0.8, 500] fk:
10387.4857752
Parameter values: [0.81207751519823324, 0.11397033936043302,
2669.0438147568871]
Function value: 1.5481199657740902e-12
Iterations: 6
Function calls: 15
Gradient calls: 7
Hessian calls: 6
Warning: None
k: 1 xk: array([ 8.120775151982332e-01, 1.139703393604330e-01,
2.669043814756887e+03])fk: 1.5481199657740902e-12
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81208, 0.11397, 2669] fk:
1.54811996577e-12
Parameter values: [0.81207751432177844, 0.11397033661759454,
2669.0438744521198]
Function value: 1.3981485115295377e-26
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.120775143217784e-01, 1.139703366175945e-01,
2.669043874452120e+03])fk: 1.3981485115295377e-26
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.81208, 0.11397, 2669] fk:
1.39814851153e-26
Parameter values: [0.81207751432177822, 0.11397033661759409,
2669.0438744521261]
Function value: 4.1732337097355613e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.81207751432177822, 0.11397033661759409,
2669.0438744521261]
Function value: 4.1732337097355613e-28
Iterations: 8
Function calls: 21
Gradient calls: 11
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value
(4.17323370974e-28 < None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 4.000000000000000e-01,
4.000000000000001e+02])fk: 3979.3073096671419
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0.4, 400] fk:
3979.30730967
Parameter values: [0.79872632908083152, 0.077078650342239652,
1456.7834501832813]
Function value: 4.7146473551023229e-20
Iterations: 9
Function calls: 22
Gradient calls: 10
Hessian calls: 9
Warning: None
k: 1 xk: array([ 7.987263290808315e-01, 7.707865034223965e-02,
1.456783450183281e+03])fk: 4.7146473551023229e-20
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79873, 0.077079, 1456.8] fk:
4.7146473551e-20
Parameter values: [0.79872632908013608, 0.077078650342347163,
1456.7834501846255]
Function value: 1.9387335225132262e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.987263290801361e-01, 7.707865034234716e-02,
1.456783450184626e+03])fk: 1.9387335225132262e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.79873, 0.077079, 1456.8] fk:
1.93873352251e-27
Parameter values: [0.79872632908013597, 0.077078650342347302,
1456.7834501846253]
Function value: 9.3317642464111127e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.79872632908013597, 0.077078650342347302,
1456.7834501846253]
Function value: 9.3317642464111127e-28
Iterations: 11
Function calls: 28
Gradient calls: 14
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value
(9.33176424641e-28 < None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 3.000000000000000e-01,
4.000000000000001e+02])fk: 1398.4975491443245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.3, 400] fk:
1398.49754914
Parameter values: [0.73538105524803854, 0.063905508547597412,
1252.4493722092009]
Function value: 1.3766920214054734e-10
Iterations: 10
Function calls: 21
Gradient calls: 11
Hessian calls: 10
Warning: None
k: 1 xk: array([ 7.353810552480385e-01, 6.390550854759741e-02,
1.252449372209201e+03])fk: 1.3766920214054734e-10
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.73538, 0.063906, 1252.4] fk:
1.37669202141e-10
Parameter values: [0.73538105032255885, 0.063905516333233561,
1252.449306686106]
Function value: 4.2125483248850698e-24
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 7.353810503225588e-01, 6.390551633323356e-02,
1.252449306686106e+03])fk: 4.2125483248850698e-24
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.73538, 0.063906, 1252.4] fk:
4.21254832489e-24
Parameter values: [0.73538105032255285, 0.063905516333234297,
1252.4493066861153]
Function value: 2.4940788172017916e-28
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.353810503225529e-01, 6.390551633323430e-02,
1.252449306686115e+03])fk: 2.4940788172017916e-28
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.73538, 0.063906, 1252.4] fk:
2.4940788172e-28
Parameter values: [0.73538105032255285, 0.063905516333234297,
1252.4493066861153]
Function value: 2.4940788172017916e-28
Iterations: 1
Function calls: 45
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.73538105032255285, 0.063905516333234297,
1252.4493066861153]
Function value: 2.4940788172017916e-28
Iterations: 13
Function calls: 72
Gradient calls: 17
Hessian calls: 13
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (2.4940788172e-28
< None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 4.000000000000000e-01, 2.000000000000000e-01,
4.500000000000001e+02])fk: 324.26688174572342
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.4, 0.2, 450] fk:
324.266881746
Parameter values: [0.64687766148012449, 0.05007029468972439,
809.98733429106278]
Function value: 1.0086569100714685e-11
Iterations: 9
Function calls: 22
Gradient calls: 10
Hessian calls: 9
Warning: None
k: 1 xk: array([ 6.468776614801245e-01, 5.007029468972439e-02,
8.099873342910628e+02])fk: 1.0086569100714685e-11
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64688, 0.05007, 809.99] fk:
1.00865691007e-11
Parameter values: [0.6468776922647862, 0.050070267247973803,
809.98735382297116]
Function value: 9.9928255470505195e-25
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 6.468776922647862e-01, 5.007026724797380e-02,
8.099873538229712e+02])fk: 9.9928255470505195e-25
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64688, 0.05007, 809.99] fk:
9.99282554705e-25
Parameter values: [0.64687769226479419, 0.050070267247966586,
809.98735382297536]
Function value: 9.1323514334701982e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.468776922647942e-01, 5.007026724796659e-02,
8.099873538229754e+02])fk: 9.1323514334701982e-29
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.64688, 0.05007, 809.99] fk:
9.13235143347e-29
Parameter values: [0.64687769226479419, 0.050070267247966621,
809.98735382297536]
Function value: 8.3298863201845545e-29
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.64687769226479419, 0.050070267247966621,
809.98735382297536]
Function value: 8.3298863201845545e-29
Iterations: 12
Function calls: 31
Gradient calls: 16
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value
(8.32988632018e-29 < None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 5.000000000000000e-01, 0.000000000000000e+00,
5.000000000000001e+02])fk: 319.66809252404329
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5, 0, 500] fk:
319.668092524
Parameter values: [0.54261360720911611, 0.063616881494930763,
459.62076523445137]
Function value: -343.54872741956979
Iterations: 5
Function calls: 11
Gradient calls: 6
Hessian calls: 5
Warning: None
k: 1 xk: array([ 5.426136072091161e-01, 6.361688149493076e-02,
4.596207652344514e+02])fk: 90.264706972734686
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.54261, 0.063617, 459.62] fk:
57.1714241689
Parameter values: [0.52289966143228217, 0.017061061471227903,
509.66619807106349]
Function value: -32.616197327471113
Iterations: 4
Function calls: 9
Gradient calls: 5
Hessian calls: 4
Warning: None
k: 2 xk: array([ 5.228996614322822e-01, 1.706106147122790e-02,
5.096661980710635e+02])fk: 0.34928295302274065
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.5229, 0.017061, 509.67] fk:
0.285381691346
Parameter values: [0.52162475685485288, 0.013971326002898946,
512.80005677015356]
Function value: -0.063901261676970758
Iterations: 3
Function calls: 7
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 3 xk: array([ 5.216247568548529e-01, 1.397132600289895e-02,
5.128000567701536e+02])fk: 5.4275861741745104e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52162, 0.013971, 512.8] fk:
5.42758617417e-27
Parameter values: [0.52162475685485299, 0.01397132600289896,
512.80005677015367]
Function value: 4.6733024843676192e-27
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.216247568548530e-01, 1.397132600289896e-02,
5.128000567701537e+02])fk: 4.6733024843676192e-27
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.52162, 0.013971, 512.8] fk:
4.67330248437e-27
Parameter values: [0.52162475685485299, 0.013971326002898948,
512.80005677015367]
Function value: 4.6317731935618803e-27
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [0.52162475685485299, 0.013971326002898948,
512.80005677015367]
Function value: 4.6317731935618803e-27
Iterations: 14
Function calls: 34
Gradient calls: 19
Hessian calls: 14
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value
(4.63177319356e-27 < None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm5\\results.bz2' for writing.
relax> pipe.create(pipe_name='m6', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m6', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm6\\results.bz2' for writing.
relax> pipe.create(pipe_name='m7', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m7', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm7\\results.bz2' for writing.
relax> pipe.create(pipe_name='m8', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m8', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' has been deselected because of
over-fitting - more parameters than data points.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm8\\results.bz2' for writing.
relax> pipe.create(pipe_name='m9', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Program Files\\relax-2.1.2\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
relax> structure.load_spins(spin_id='@N', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Program Files\\relax-2.1.2\\T1
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R1 relaxation data with the ID 'r1_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 2.193166 0.0120117
:3@N 2.331642 0.0100021
:4@N 2.347886 0.0144963
:5@N 2.248866 0.0178085
:6@N 2.278953 0.0160188
:7@N 2.22004 0.017172
:8@N 2.239517 0.0266531
:9@N 1.967779 0.0318895
:10@N 2.087568 0.0232412
:11@N 1.997302 0.020495
:12@N 2.164055 0.0294066
:13@N 2.272432 0.0172483
:14@N 2.198955 0.0146194
:15@N 2.279491 0.0223303
:16@N 2.08655 0.0257266
:17@N 2.284386 0.0105615
:18@N 2.1079 0.0168766
:20@N 2.242728 0.0176452
:21@N 2.349431 0.0144537
:22@N 2.274659 0.0162203
:23@N 2.466636 0.0313472
:25@N 2.39529 0.0138188
:26@N 2.132891 0.031588
:27@N 2.362255 0.0148486
:28@N 2.384826 0.014329
:29@N 2.3267 0.014887
:30@N 2.420068 0.0280076
:31@N 2.371887 0.0168529
:32@N 2.342778 0.0229854
:33@N 2.192978 0.0077526
:34@N 2.23812 0.0087902
:35@N 2.24603 0.0095811
:36@N 1.990657 0.0164038
:39@N 2.293678 0.0140188
:40@N 2.254689 0.0082345
:41@N 2.22433 0.0080233
:42@N 2.279689 0.0383629
:43@N 2.172448 0.0193995
:44@N 2.279211 0.0193237
:45@N 2.266261 0.0120563
:46@N 2.171849 0.0357772
:47@N 2.191289 0.0216538
:48@N 2.201116 0.0292672
:49@N 2.113897 0.0185659
:50@N 2.2443 0.0149041
:51@N 2.133544 0.0130923
:52@N 2.045718 0.0155307
:54@N 2.191798 0.0162384
:55@N 2.274841 0.0154719
:56@N 2.369048 0.0128013
:57@N 2.298024 0.0108868
:58@N 2.37716 0.0120527
:59@N 2.225857 0.0120542
:60@N 2.284584 0.0098544
:61@N 2.341786 0.0164834
:62@N 1.973574 0.0116178
:63@N 2.164873 0.0109975
:64@N 2.319045 0.0089583
:65@N 2.189207 0.0102977
:66@N 2.181262 0.0170342
:67@N 2.267592 0.027716
:68@N 2.246237 0.007518
:69@N 2.248552 0.0138771
:70@N 2.315301 0.0120178
:71@N 2.175595 0.0151547
:72@N 2.163526 0.0123078
:73@N 1.856539 0.020376
:74@N 1.612032 0.030413
:75@N 1.162229 0.0378665
:76@N 0.763152 0.0070017
relax> bruker.read(ri_id='r2_600', file='C:\\Program Files\\relax-2.1.2\\T2
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\T2 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz R2 relaxation data with the ID 'r2_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 5.707795 0.0433769
:3@N 5.784468 0.0525668
:4@N 5.696191 0.040493
:5@N 5.287907 0.0405825
:6@N 5.771655 0.0578901
:7@N 5.558716 0.0724657
:8@N 5.116983 0.124882
:9@N 5.082639 0.191713
:10@N 4.635013 0.1314738
:11@N 4.692682 0.12842
:12@N 5.203808 0.1472191
:13@N 5.598043 0.0464991
:14@N 5.432869 0.0384655
:15@N 5.468351 0.1052964
:16@N 5.15346 0.0555462
:17@N 5.815188 0.0533835
:18@N 5.781641 0.0554953
:20@N 5.821879 0.0828912
:21@N 5.893907 0.105634
:22@N 5.340499 0.0429208
:23@N 6.930291 0.1188476
:25@N 7.919704 0.1008506
:26@N 5.15346 0.0555462
:27@N 5.9921 0.069752
:28@N 5.781946 0.0269155
:29@N 5.563349 0.0577005
:30@N 5.713259 0.0526098
:31@N 5.749888 0.0636773
:32@N 5.886224 0.1083134
:33@N 5.522062 0.0224198
:34@N 5.595294 0.0261226
:35@N 5.763971 0.0584613
:36@N 5.251803 0.0644619
:39@N 5.508468 0.0165478
:40@N 5.617454 0.016743
:41@N 5.427242 0.0194091
:42@N 5.375617 0.1053443
:43@N 5.381802 0.0500029
:44@N 5.371245 0.0550609
:45@N 5.623171 0.0768384
:46@N 5.40999 0.1621058
:47@N 5.573678 0.0519443
:48@N 5.675005 0.0941425
:49@N 5.09691 0.0927995
:50@N 5.452556 0.0537035
:51@N 5.351792 0.0654979
:52@N 5.329825 0.087402
:54@N 5.643532 0.051848
:55@N 5.864731 0.071893
:56@N 5.827847 0.0308474
:57@N 5.501794 0.0473457
:58@N 5.435625 0.1408692
:59@N 5.433845 0.0412798
:60@N 5.60594 0.0262707
:61@N 5.502881 0.0507908
:62@N 4.71568 0.0727852
:63@N 5.643351 0.0365863
:64@N 5.639458 0.0371563
:65@N 5.508601 0.0608821
:66@N 5.447224 0.0554794
:67@N 5.630915 0.069886
:68@N 5.456531 0.0314662
:69@N 5.275173 0.1092892
:70@N 5.991591 0.0593871
:71@N 5.311384 0.1476439
:72@N 4.837409 0.1037745
:73@N 3.393935 0.1032138
:74@N 2.844357 0.1377194
:75@N 2.00961 0.1567679
:76@N 1.021642 0.0689117
relax> bruker.read(ri_id='noe_600', file='C:\\Program Files\\relax-2.1.2\\NOE
demo.txt', dir=None)
Opening the file 'C:\\Program Files\\relax-2.1.2\\NOE demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named.
The following 600.13 MHz NOE relaxation data with the ID 'noe_600' has been
loaded into the relax data store:
# Spin_ID Value Error
:2@N 0.7014 0.0071372
:3@N 0.7226 0.0071483
:4@N 0.7841 0.0090542
:5@N 0.7139 0.0073618
:6@N 0.7222 0.0071636
:7@N 0.7345 0.0067083
:8@N 0.658 0.0067882
:9@N 0.6132 0.0076052
:10@N 0.6436 0.0046737
:11@N 0.5581 0.0047003
:12@N 0.6435 0.0061779
:13@N 0.7272 0.0087358
:14@N 0.7669 0.0064638
:15@N 0.7816 0.008492
:16@N 0.7832 0.0067708
:17@N 0.7118 0.0064496
:18@N 0.7353 0.0079068
:20@N 0.7339 0.0059158
:21@N 0.7664 0.0053657
:22@N 0.796 0.0088774
:23@N 0.7698 0.0096563
:25@N 0.7609 0.007891
:26@N 0.77 0.0066074
:27@N 0.7684 0.0091068
:28@N 0.746 0.0079459
:29@N 0.7512 0.0088656
:30@N 0.7258 0.0071831
:31@N 0.7614 0.0069041
:32@N 0.7597 0.0070117
:33@N 0.7627 0.0065712
:34@N 0.719 0.006359
:35@N 0.7752 0.0054623
:36@N 0.7871 0.0061237
:39@N 0.7527 0.00584
:40@N 0.7586 0.0072487
:41@N 0.7371 0.0082612
:42@N 0.7665 0.010811
:43@N 0.7806 0.010809
:44@N 0.7771 0.01006
:45@N 0.7442 0.009141
:46@N 0.7191 0.012138
:47@N 0.7343 0.006318
:48@N 0.6932 0.0080087
:49@N 0.6042 0.0067655
:50@N 0.7146 0.0090647
:51@N 0.736 0.0085709
:52@N 0.7836 0.0071379
:54@N 0.7975 0.0088194
:55@N 0.7595 0.010037
:56@N 0.7666 0.0074373
:57@N 0.7756 0.0059819
:58@N 0.7373 0.0065193
:59@N 0.7308 0.006594
:60@N 0.7842 0.0057097
:61@N 0.7041 0.0078305
:62@N 0.6069 0.0062279
:63@N 0.7971 0.005384
:64@N 0.7483 0.008555
:65@N 0.7286 0.0064421
:66@N 0.7394 0.0066708
:67@N 0.751 0.0089885
:68@N 0.7315 0.009567
:69@N 0.7238 0.0073684
:70@N 0.7253 0.009216
:71@N 0.7218 0.0079344
:72@N 0.6298 0.0059853
:73@N 0.3004 0.0039353
:74@N 0.1597 0.0040735
:75@N -0.4157 0.0060822
:76@N -1.354 0.0067099
relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0,
angle_units='deg', param_types=0, spheroid_type=None, fixed=True)
relax> dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
Magnetic dipole-dipole interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H'
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H'
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H'
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H'
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H'
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H'
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H'
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H'
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H'
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H'
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H'
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H'
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H'
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H'
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H'
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H'
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H'
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H'
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H'
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H'
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H'
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H'
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H'
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H'
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H'
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H'
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H'
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H'
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H'
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H'
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H'
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H'
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H'
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H'
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H'
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H'
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H'
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H'
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H'
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H'
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H'
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H'
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H'
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H'
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H'
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H'
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H'
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H'
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H'
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H'
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H'
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H'
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H'
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H'
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H'
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H'
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H'
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H'
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H'
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H'
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H'
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H'
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H'
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H'
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H'
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H'
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H'
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H'
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H'
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H'
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H'
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H'
relax> dipole_pair.set_dist(spin_id1='@N', spin_id2='@H',
ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#1UBQ_H_mol1:2@N' '#1UBQ_H_mol1:2@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:3@N' '#1UBQ_H_mol1:3@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:4@N' '#1UBQ_H_mol1:4@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:5@N' '#1UBQ_H_mol1:5@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:6@N' '#1UBQ_H_mol1:6@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:7@N' '#1UBQ_H_mol1:7@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:8@N' '#1UBQ_H_mol1:8@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:9@N' '#1UBQ_H_mol1:9@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:10@N' '#1UBQ_H_mol1:10@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:11@N' '#1UBQ_H_mol1:11@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:12@N' '#1UBQ_H_mol1:12@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:13@N' '#1UBQ_H_mol1:13@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:14@N' '#1UBQ_H_mol1:14@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:15@N' '#1UBQ_H_mol1:15@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:16@N' '#1UBQ_H_mol1:16@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:17@N' '#1UBQ_H_mol1:17@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:18@N' '#1UBQ_H_mol1:18@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:20@N' '#1UBQ_H_mol1:20@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:21@N' '#1UBQ_H_mol1:21@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:22@N' '#1UBQ_H_mol1:22@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:23@N' '#1UBQ_H_mol1:23@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:24@N' '#1UBQ_H_mol1:24@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:25@N' '#1UBQ_H_mol1:25@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:26@N' '#1UBQ_H_mol1:26@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:27@N' '#1UBQ_H_mol1:27@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:28@N' '#1UBQ_H_mol1:28@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:29@N' '#1UBQ_H_mol1:29@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:30@N' '#1UBQ_H_mol1:30@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:31@N' '#1UBQ_H_mol1:31@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:32@N' '#1UBQ_H_mol1:32@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:33@N' '#1UBQ_H_mol1:33@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:34@N' '#1UBQ_H_mol1:34@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:35@N' '#1UBQ_H_mol1:35@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:36@N' '#1UBQ_H_mol1:36@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:39@N' '#1UBQ_H_mol1:39@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:40@N' '#1UBQ_H_mol1:40@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:41@N' '#1UBQ_H_mol1:41@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:42@N' '#1UBQ_H_mol1:42@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:43@N' '#1UBQ_H_mol1:43@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:44@N' '#1UBQ_H_mol1:44@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:45@N' '#1UBQ_H_mol1:45@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:46@N' '#1UBQ_H_mol1:46@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:47@N' '#1UBQ_H_mol1:47@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:48@N' '#1UBQ_H_mol1:48@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:49@N' '#1UBQ_H_mol1:49@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:50@N' '#1UBQ_H_mol1:50@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:51@N' '#1UBQ_H_mol1:51@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:52@N' '#1UBQ_H_mol1:52@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:53@N' '#1UBQ_H_mol1:53@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:54@N' '#1UBQ_H_mol1:54@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:55@N' '#1UBQ_H_mol1:55@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:56@N' '#1UBQ_H_mol1:56@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:57@N' '#1UBQ_H_mol1:57@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:58@N' '#1UBQ_H_mol1:58@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:59@N' '#1UBQ_H_mol1:59@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:60@N' '#1UBQ_H_mol1:60@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:61@N' '#1UBQ_H_mol1:61@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:62@N' '#1UBQ_H_mol1:62@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:63@N' '#1UBQ_H_mol1:63@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:64@N' '#1UBQ_H_mol1:64@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:65@N' '#1UBQ_H_mol1:65@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:66@N' '#1UBQ_H_mol1:66@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:67@N' '#1UBQ_H_mol1:67@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:68@N' '#1UBQ_H_mol1:68@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:69@N' '#1UBQ_H_mol1:69@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:70@N' '#1UBQ_H_mol1:70@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:71@N' '#1UBQ_H_mol1:71@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:72@N' '#1UBQ_H_mol1:72@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:73@N' '#1UBQ_H_mol1:73@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:74@N' '#1UBQ_H_mol1:74@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:75@N' '#1UBQ_H_mol1:75@H' 1.0200000000000001e-10
'#1UBQ_H_mol1:76@N' '#1UBQ_H_mol1:76@H' 1.0200000000000001e-10
relax> structure.get_pos(spin_id='@N', ave_pos=True)
# Spin_ID Position
:1@N array([ 27.34 , 24.43 , 2.614])
:2@N array([ 26.335000000000001, 27.77 , 3.258
])
:3@N array([ 26.849 , 29.655999999999999, 6.217
])
:4@N array([ 26.213999999999999, 32.097000000000001,
8.771000000000001])
:5@N array([ 28.260000000000002, 33.942999999999998, 11.096
])
:6@N array([ 27.751000000000001, 35.866999999999997, 13.74
])
:7@N array([ 29.425999999999998, 38.43 , 15.446
])
:8@N array([ 30.132000000000001, 40.069000000000003,
18.641999999999999])
:9@N array([ 30.991 , 42.570999999999998,
17.998000000000001])
:10@N array([ 29.721 , 43.673000000000002, 15.885
])
:11@N array([ 30.562999999999999, 42.622999999999998,
13.494999999999999])
:12@N array([ 30.163 , 40.338000000000001,
10.885999999999999])
:13@N array([ 30.795000000000002, 37.015000000000001,
10.095000000000001])
:14@N array([ 31.244 , 34.985999999999997, 7.197
])
:15@N array([ 30.884 , 31.484999999999999, 6.666
])
:16@N array([ 31.834 , 28.411999999999999, 5.125
])
:17@N array([ 30.309999999999999, 25.457999999999998, 5.384
])
:18@N array([ 29.379999999999999, 22.056999999999999, 6.232
])
:19@N array([ 26.559000000000001, 20.219999999999999, 7.288
])
:20@N array([ 27.361000000000001, 17.959 ,
8.558999999999999])
:21@N array([ 29.599 , 18.599 ,
9.827999999999999])
:22@N array([ 31.510000000000002, 18.936 , 12.852
])
:23@N array([ 31.113 , 20.863 ,
15.859999999999999])
:24@N array([ 33.548000000000002, 21.526 ,
16.949999999999999])
:25@N array([ 35.139000000000003, 21.623999999999999,
14.662000000000001])
:26@N array([ 34.006999999999998, 23.745000000000001, 13.25
])
:27@N array([ 34.734000000000002, 25.821999999999999, 14.949
])
:28@N array([ 37.499000000000002, 25.742999999999999, 14.571
])
:29@N array([ 37.633000000000003, 26.542999999999999,
11.867000000000001])
:30@N array([ 36.811 , 29.170000000000002, 12.192
])
:31@N array([ 38.883000000000003, 30.109999999999999,
13.712999999999999])
:32@N array([ 41.000999999999998, 29.878 ,
11.930999999999999])
:33@N array([ 40.116999999999997, 31.75 , 9.988
])
:34@N array([ 39.655000000000001, 34.335000000000001, 11.285
])
:35@N array([ 41.317 , 34.393000000000001, 13.432
])
:36@N array([ 40.642000000000003, 33.915999999999997,
16.111999999999998])
:37@N array([ 41.189 , 32.085000000000001,
19.030999999999999])
:38@N array([ 40.058999999999997, 28.757999999999999,
19.606999999999999])
:39@N array([ 39.374000000000002, 28.09 ,
22.239999999999998])
:40@N array([ 38.418999999999997, 30.373000000000001,
23.341000000000001])
:41@N array([ 36. , 30.859999999999999,
22.172000000000001])
:42@N array([ 32.478000000000002, 30.917000000000002,
22.268999999999998])
:43@N array([ 29.693999999999999, 29.436 ,
21.053999999999998])
:44@N array([ 26.436 , 30.231999999999999,
20.004000000000001])
:45@N array([ 23.140999999999998, 29.187000000000001, 19.241
])
:46@N array([ 19.809999999999999, 29.378 ,
18.577999999999999])
:47@N array([ 19.172000000000001, 29.808 ,
21.242999999999999])
:48@N array([ 20.800999999999998, 27.931000000000001,
22.577999999999999])
:49@N array([ 23.879999999999999, 26.727 ,
23.850999999999999])
:50@N array([ 26.465 , 25.689 ,
21.832999999999998])
:51@N array([ 27.942, 22.448, 21.648])
:52@N array([ 31.233000000000001, 21.09 , 21.459
])
:53@N array([ 31.696999999999999, 18.311 ,
20.405999999999999])
:54@N array([ 29.34 , 17.594000000000001,
19.076000000000001])
:55@N array([ 27.510000000000002, 17.689 ,
15.954000000000001])
:56@N array([ 26.585000000000001, 20.062999999999999, 13.378
])
:57@N array([ 24.239999999999998, 19.233000000000001, 12.246
])
:58@N array([ 22.997 , 17.978000000000002, 14.366
])
:59@N array([ 21.846 , 19.954000000000001,
15.904999999999999])
:60@N array([ 19.992999999999999, 20.884 ,
14.048999999999999])
:61@N array([ 20.716999999999999, 22.963999999999999, 12.26
])
:62@N array([ 20.291, 24.875, 9.507])
:63@N array([ 20.923999999999999, 25.861999999999998, 6.006
])
:64@N array([ 22.099, 29.163, 5.605])
:65@N array([ 21.673999999999999, 30.033999999999999,
8.191000000000001])
:66@N array([ 22.241 , 31.873000000000001, 11.241
])
:67@N array([ 24.789999999999999, 32.021000000000001, 13.618
])
:68@N array([ 25.620999999999999, 32.945 ,
16.949999999999999])
:69@N array([ 28.524999999999999, 34.447000000000003, 18.189
])
:70@N array([ 30.123999999999999, 34.533000000000001,
21.190999999999999])
:71@N array([ 32.762999999999998, 35.831000000000003, 23.09
])
:72@N array([ 34.93 , 34.384 ,
25.451000000000001])
:73@N array([ 37.197000000000003, 35.396999999999998,
27.513000000000002])
:74@N array([ 40.293999999999997, 34.411999999999999,
29.045000000000002])
:75@N array([ 41.164999999999999, 35.530999999999999, 31.898
])
:76@N array([ 40.945999999999998, 38.472000000000001,
33.756999999999998])
relax> structure.get_pos(spin_id='@H', ave_pos=True)
# Spin_ID Position
:2@H array([ 25.556000000000001, 27.887 , 2.643
])
:3@H array([ 27.847000000000001, 29.716000000000001, 6.193
])
:4@H array([ 25.366 , 31.806000000000001,
9.212999999999999])
:5@H array([ 28.925000000000001, 34.399000000000001, 10.504
])
:6@H array([ 27.065000000000001, 35.280000000000001, 14.17
])
:7@H array([ 29.651 , 39.031999999999996, 14.68
])
:8@H array([ 30.852 , 39.530000000000001,
19.077999999999999])
:9@H array([ 31.408000000000001, 41.787999999999997, 17.538
])
:10@H array([ 29.359000000000002, 42.893000000000001,
16.396000000000001])
:11@H array([ 30.931000000000001, 42.305999999999997, 14.369
])
:12@H array([ 30.321000000000002, 40.902999999999999,
10.076000000000001])
:13@H array([ 30.472000000000001, 36.526000000000003,
10.904999999999999])
:14@H array([ 31.914999999999999, 35.482999999999997, 6.647
])
:15@H array([ 29.914999999999999, 31.334 , 6.864
])
:16@H array([ 32.829000000000001, 28.388000000000002, 5.225
])
:17@H array([ 29.407, 25.77 , 5.087])
:18@H array([ 30.093, 21.846, 6.901])
:20@H array([ 27.562999999999999, 18.074000000000002, 7.586
])
:21@H array([ 29.125 , 19.271000000000001, 9.259
])
:22@H array([ 32.418999999999997, 18.664000000000001, 12.536
])
:23@H array([ 30.616 , 20.225999999999999,
16.449999999999999])
:24@H array([ 33.222999999999999, 20.606999999999999,
17.172999999999998])
:25@H array([ 34.424999999999997, 20.923999999999999,
14.683999999999999])
:26@H array([ 33.338999999999999, 23.146000000000001,
13.691000000000001])
:27@H array([ 34.402999999999999, 25.016999999999999, 15.442
])
:28@H array([ 37.061 , 24.844999999999999,
14.595000000000001])
:29@H array([ 36.854999999999997, 25.943999999999999, 12.057
])
:30@H array([ 36.372 , 28.5 ,
12.789999999999999])
:31@H array([ 38.601999999999997, 29.184999999999999, 13.968
])
:32@H array([ 40.465000000000003, 29.039000000000001,
12.023999999999999])
:33@H array([ 39.354999999999997, 31.305 , 10.458
])
:34@H array([ 39.481999999999999, 33.520000000000003,
11.837999999999999])
:35@H array([ 41.134999999999998, 33.545999999999999, 12.932
])
:36@H array([ 39.905999999999999, 33.920000000000002, 15.435
])
:39@H array([ 40.348999999999997, 28.141999999999999, 22.023
])
:40@H array([ 38.895000000000003, 30.385000000000002, 22.462
])
:41@H array([ 36.600999999999999, 30.111000000000001,
21.893999999999998])
:42@H array([ 32.417000000000002, 31.881 ,
22.007999999999999])
:43@H array([ 29.888000000000002, 28.492999999999999,
21.324999999999999])
:44@H array([ 26.66 , 31.024999999999999,
19.437000000000001])
:45@H array([ 23.058 , 28.513999999999999,
19.975999999999999])
:46@H array([ 19.881 , 30.163 ,
17.963000000000001])
:47@H array([ 19.655000000000001, 30.535 ,
20.754999999999999])
:48@H array([ 20.893000000000001, 28.033000000000001, 21.587
])
:49@H array([ 23.611999999999998, 26.346 ,
24.736000000000001])
:50@H array([ 26.818999999999999, 26.556999999999999,
21.484999999999999])
:51@H array([ 27.207000000000001, 21.908000000000001, 21.238
])
:52@H array([ 31.619 , 21.379999999999999,
22.335000000000001])
:53@H array([ 31.420000000000002, 18.352 , 21.366
])
:54@H array([ 29.364999999999998, 18.425999999999998,
19.629999999999999])
:55@H array([ 26.733000000000001, 17.081 ,
16.117999999999999])
:56@H array([ 27.334 , 20.004999999999999,
12.717000000000001])
:57@H array([ 25.044 , 18.733000000000001,
11.925000000000001])
:58@H array([ 23.997 , 17.984999999999999, 14.34
])
:59@H array([ 22.709 , 20.16 ,
15.444000000000001])
:60@H array([ 20.468 , 20.027000000000001, 13.85
])
:61@H array([ 21.443999999999999, 22.297999999999998,
12.428000000000001])
:62@H array([ 19.741 , 25.588999999999999, 9.939
])
:63@H array([ 20.506 , 25.143999999999998, 5.449
])
:64@H array([ 23.056000000000001, 28.931999999999999, 5.432
])
:65@H array([ 22.021999999999998, 29.120000000000001, 7.984
])
:66@H array([ 21.366 , 31.809000000000001, 11.721
])
:67@H array([ 25.561 , 32.128999999999998, 12.991
])
:68@H array([ 25.206 , 32.252000000000002,
17.539000000000001])
:69@H array([ 28.521000000000001, 35.298000000000002,
17.664999999999999])
:70@H array([ 29.952000000000002, 33.57 ,
21.399000000000001])
:71@H array([ 32.558999999999997, 36.808999999999997, 23.128
])
:72@H array([ 35.366 , 33.695 ,
24.873000000000001])
:73@H array([ 36.682000000000002, 36.220999999999997,
27.748999999999999])
:74@H array([ 40.899000000000001, 34.396999999999998,
28.248999999999999])
:75@H array([ 40.203000000000003, 35.409999999999997,
32.143000000000001])
:76@H array([ 41.088000000000001, 37.984999999999999, 34.619
])
relax> dipole_pair.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:2@N' and
'#1UBQ_H_mol1:2@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:3@N' and
'#1UBQ_H_mol1:3@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:4@N' and
'#1UBQ_H_mol1:4@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:5@N' and
'#1UBQ_H_mol1:5@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:6@N' and
'#1UBQ_H_mol1:6@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:7@N' and
'#1UBQ_H_mol1:7@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:8@N' and
'#1UBQ_H_mol1:8@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:9@N' and
'#1UBQ_H_mol1:9@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:10@N' and
'#1UBQ_H_mol1:10@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:11@N' and
'#1UBQ_H_mol1:11@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:12@N' and
'#1UBQ_H_mol1:12@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:13@N' and
'#1UBQ_H_mol1:13@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:14@N' and
'#1UBQ_H_mol1:14@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:15@N' and
'#1UBQ_H_mol1:15@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:16@N' and
'#1UBQ_H_mol1:16@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:17@N' and
'#1UBQ_H_mol1:17@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:18@N' and
'#1UBQ_H_mol1:18@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:20@N' and
'#1UBQ_H_mol1:20@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:21@N' and
'#1UBQ_H_mol1:21@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:22@N' and
'#1UBQ_H_mol1:22@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:23@N' and
'#1UBQ_H_mol1:23@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:24@N' and
'#1UBQ_H_mol1:24@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:25@N' and
'#1UBQ_H_mol1:25@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:26@N' and
'#1UBQ_H_mol1:26@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:27@N' and
'#1UBQ_H_mol1:27@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:28@N' and
'#1UBQ_H_mol1:28@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:29@N' and
'#1UBQ_H_mol1:29@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:30@N' and
'#1UBQ_H_mol1:30@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:31@N' and
'#1UBQ_H_mol1:31@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:32@N' and
'#1UBQ_H_mol1:32@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:33@N' and
'#1UBQ_H_mol1:33@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:34@N' and
'#1UBQ_H_mol1:34@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:35@N' and
'#1UBQ_H_mol1:35@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:36@N' and
'#1UBQ_H_mol1:36@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:39@N' and
'#1UBQ_H_mol1:39@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:40@N' and
'#1UBQ_H_mol1:40@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:41@N' and
'#1UBQ_H_mol1:41@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:42@N' and
'#1UBQ_H_mol1:42@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:43@N' and
'#1UBQ_H_mol1:43@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:44@N' and
'#1UBQ_H_mol1:44@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:45@N' and
'#1UBQ_H_mol1:45@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:46@N' and
'#1UBQ_H_mol1:46@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:47@N' and
'#1UBQ_H_mol1:47@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:48@N' and
'#1UBQ_H_mol1:48@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:49@N' and
'#1UBQ_H_mol1:49@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:50@N' and
'#1UBQ_H_mol1:50@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:51@N' and
'#1UBQ_H_mol1:51@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:52@N' and
'#1UBQ_H_mol1:52@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:53@N' and
'#1UBQ_H_mol1:53@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:54@N' and
'#1UBQ_H_mol1:54@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:55@N' and
'#1UBQ_H_mol1:55@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:56@N' and
'#1UBQ_H_mol1:56@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:57@N' and
'#1UBQ_H_mol1:57@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:58@N' and
'#1UBQ_H_mol1:58@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:59@N' and
'#1UBQ_H_mol1:59@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:60@N' and
'#1UBQ_H_mol1:60@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:61@N' and
'#1UBQ_H_mol1:61@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:62@N' and
'#1UBQ_H_mol1:62@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:63@N' and
'#1UBQ_H_mol1:63@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:64@N' and
'#1UBQ_H_mol1:64@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:65@N' and
'#1UBQ_H_mol1:65@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:66@N' and
'#1UBQ_H_mol1:66@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:67@N' and
'#1UBQ_H_mol1:67@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:68@N' and
'#1UBQ_H_mol1:68@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:69@N' and
'#1UBQ_H_mol1:69@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:70@N' and
'#1UBQ_H_mol1:70@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:71@N' and
'#1UBQ_H_mol1:71@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:72@N' and
'#1UBQ_H_mol1:72@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:73@N' and
'#1UBQ_H_mol1:73@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:74@N' and
'#1UBQ_H_mol1:74@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:75@N' and
'#1UBQ_H_mol1:75@H'.
Calculated 1 N-H unit vector between the spins '#1UBQ_H_mol1:76@N' and
'#1UBQ_H_mol1:76@H'.
relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
relax> model_free.select_model(model='m9', spin_id=None)
relax> grid_search(lower=None, upper=None, inc=11, constraints=True,
verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' has been deselected because of
missing relaxation data.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' has been deselected because of an
absence of relaxation mechanisms.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' has been deselected because of an
absence of relaxation mechanisms.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 50151.8970808
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (50151.8970808 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 39368.8507304
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (39368.8507304 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 56601.1034575
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (56601.1034575 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 59274.9805621
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (59274.9805621 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 28414.0155138
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (28414.0155138 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 19305.5948627
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (19305.5948627 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 7842.60210321
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (7842.60210321 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 3781.50346
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (3781.50346 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 8627.42017245
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (8627.42017245 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 10580.3222373
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (10580.3222373 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 5974.295794
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (5974.295794 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 43201.419259
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (43201.419259 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 64378.1351041
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (64378.1351041 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 9706.92131356
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (9706.92131356 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31901.7385104
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (31901.7385104 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 36688.1973052
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (36688.1973052 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 29236.1209506
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (29236.1209506 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 14693.498675
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (14693.498675 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 11828.2190024
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (11828.2190024 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 53114.7383169
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (53114.7383169 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 5759.44183844
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (5759.44183844 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 10148.3670477
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (10148.3670477 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31761.3352403
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (31761.3352403 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 20772.3551267
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (20772.3551267 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 121008.481134
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (121008.481134 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 30461.8326521
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (30461.8326521 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 32400.4209806
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (32400.4209806 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 24333.8242869
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (24333.8242869 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 8798.89588779
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (8798.89588779 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 187644.355656
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (187644.355656 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 137816.720218
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (137816.720218 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 32646.8484152
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (32646.8484152 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 24011.8195926
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (24011.8195926 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 330155.066455
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (330155.066455 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 321956.630084
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (321956.630084 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 251712.346799
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (251712.346799 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 8831.5121545
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (8831.5121545 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 38269.266056
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (38269.266056 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 32403.1713618
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (32403.1713618 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 20021.0394765
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (20021.0394765 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 4017.78153016
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (4017.78153016 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34188.66636
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (34188.66636 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 10760.4528135
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (10760.4528135 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 13882.3769403
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (13882.3769403 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34693.8810857
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (34693.8810857 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 24771.7040471
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (24771.7040471 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 13907.8737731
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (13907.8737731 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34656.1926498
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (34656.1926498 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 19247.1541153
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (19247.1541153 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 93372.9276299
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (93372.9276299 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 46779.8084327
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (46779.8084327 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 11364.0394357
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 58140.4279745
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (58140.4279745 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 134805.767675
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (134805.767675 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 38168.4771989
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (38168.4771989 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 23523.7453892
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (23523.7453892 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 69675.4374584
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (69675.4374584 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 73515.1462716
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (73515.1462716 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 30221.2801489
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (30221.2801489 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31667.0677788
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (31667.0677788 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 18861.9203426
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (18861.9203426 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 103952.95882
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (103952.95882 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 11806.1465463
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (11806.1465463 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 28732.6724056
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (28732.6724056 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 7082.46739167
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (7082.46739167 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 14487.6561193
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (14487.6561193 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 31145.5361701
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (31145.5361701 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 34838.3527053
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (34838.3527053 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 48787.609766
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (48787.609766 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Grid search
~~~~~~~~~~~
Searching through 11 grid nodes.
k: 0 xk: [ 0] fk: 155028.445788
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (155028.445788 <
None).
relax> minimise(min_algor='newton', line_search=None, hessian_mod=None,
hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Only the model-free parameters for single spins will be used.
Fitting to spin '#1UBQ_H_mol1:2@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 50151.897080832183
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 50151.8970808
Parameter values: [0.0016863324011631756]
Function value: 50151.753383618874
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.001686332401163])
fk: 50168.474521782147
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.0016863] fk: 50152.1799412
Parameter values: [8.9150566426456166e-06]
Function value: 50151.897072842119
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 8.915056642645617e-06])
fk: 50151.984712085832
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.9151e-06] fk: 50151.8970967
Parameter values: [2.3627867994750886e-08]
Function value: 50151.897080832081
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.362786799475089e-08])
fk: 50151.897313084082
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.3628e-08] fk: 50151.8970808
Parameter values: [3.1352404997304095e-11]
Function value: 50151.89708083219
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 3.135240499730409e-11])
fk: 50151.897081140371
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.1352e-11] fk: 50151.8970808
Parameter values: [2.0815046455195716e-14]
Function value: 50151.89708083219
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.0815046455195716e-14]
Function value: 50151.897080832394
Iterations: 7
Function calls: 19
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:2@N', the
optimised chi-squared value is lower than the current value (50151.8970808 <
None).
Fitting to spin '#1UBQ_H_mol1:3@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 39368.850730357837
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 39368.8507304
Parameter values: [0.033382124900109368]
Function value: 39312.729138895622
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.033382124900109])
fk: 39590.832074754391
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.033382] fk: 39479.8835427
Parameter values: [0.00012037105442416155]
Function value: 39368.849276195258
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000120371054424])
fk: 39369.649713663115
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012037] fk: 39368.853623
Parameter values: [2.1741217672070724e-07]
Function value: 39368.850730348364
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.174121767207072e-07])
fk: 39368.85217345861
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.1741e-07] fk: 39368.8507304
Parameter values: [1.9652058545203816e-10]
Function value: 39368.850730357823
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.965205854520382e-10])
fk: 39368.850731662256
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9652e-10] fk: 39368.8507304
Parameter values: [1.9652057374379486e-10]
Function value: 39368.850730357823
Iterations: 1
Function calls: 27
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.9652057374379486e-10]
Function value: 39368.850731662256
Iterations: 7
Function calls: 51
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:3@N', the
optimised chi-squared value is lower than the current value (39368.8507317 <
None).
Fitting to spin '#1UBQ_H_mol1:4@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 56601.103457486766
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 56601.1034575
Parameter values: [-0.01278115475105325]
Function value: 56592.835933908071
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.012781154751053])
fk: 56456.856490559025
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.012781] fk: 56617.3396214
Parameter values: [-7.7476426509926269e-05]
Function value: 56601.102853566241
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ -7.747642650992627e-05])
fk: 56600.2284652218
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -7.7476e-05] fk: 56601.1046543
Parameter values: [-2.3553604008695215e-07]
Function value: 56601.103457475612
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -2.355360400869522e-07])
fk: 56601.10079741216
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.3554e-07] fk: 56601.1034575
Parameter values: [-3.5857153801753352e-10]
Function value: 56601.103457486766
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -3.585715380175335e-10])
fk: 56601.103453437165
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -3.5857e-10] fk: 56601.1034575
Parameter values: [-2.7314647521090267e-13]
Function value: 56601.103457486759
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -2.731464752109027e-13])
fk: 56601.103457483674
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.7315e-13] fk: 56601.1034575
Parameter values: [-1.3234291376534631e-13]
Function value: 56601.10345748673
Iterations: 3
Function calls: 26
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 6 xk: array([ -1.323429137653463e-13])
fk: 56601.103457485238
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.3234e-13] fk: 56601.1034575
Parameter values: [-1.3233988565838557e-13]
Function value: 56601.10345748673
Iterations: 1
Function calls: 19
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-1.3233988565838557e-13]
Function value: 56601.103457485238
Iterations: 11
Function calls: 64
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:4@N', the
optimised chi-squared value is lower than the current value (56601.1034575 <
None).
Fitting to spin '#1UBQ_H_mol1:5@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 59274.980562088771
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 59274.9805621
Parameter values: [-0.017188820285500974]
Function value: 59260.028388208237
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.017188820285501])
fk: 59073.367408212864
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.017189] fk: 59304.3467196
Parameter values: [-0.00010373838209199598]
Function value: 59274.979479389258
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000103738382092])
fk: 59273.762705362496
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00010374] fk: 59274.9827079
Parameter values: [-3.1398968987765325e-07]
Function value: 59274.980562069024
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -3.139896898776532e-07])
fk: 59274.976875926615
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -3.1399e-07] fk: 59274.9805621
Parameter values: [-4.759036707901043e-10]
Function value: 59274.980562088764
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -4.759036707901043e-10])
fk: 59274.980556501774
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.759e-10] fk: 59274.9805621
Parameter values: [-4.7590321727720499e-10]
Function value: 59274.980562088764
Iterations: 1
Function calls: 23
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-4.7590321727720499e-10]
Function value: 59274.980556501774
Iterations: 6
Function calls: 37
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:5@N', the
optimised chi-squared value is lower than the current value (59274.9805565 <
None).
Fitting to spin '#1UBQ_H_mol1:6@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 28414.01551377392
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 28414.0155138
Parameter values: [0.044925194668674562]
Function value: 28312.499615562399
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.044925194668675])
fk: 28660.837906448229
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.044925] fk: 28585.0070519
Parameter values: [0.00013365566933229434]
Function value: 28414.01372205963
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000133655669332])
fk: 28414.748041672829
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013366] fk: 28414.0190812
Parameter values: [1.9911377972033507e-07]
Function value: 28414.015513765964
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.991137797203351e-07])
fk: 28414.016605050761
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9911e-07] fk: 28414.0155138
Parameter values: [1.4842561808639828e-10]
Function value: 28414.015513773917
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.484256180863983e-10])
fk: 28414.015514587387
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4843e-10] fk: 28414.0155138
Parameter values: [5.5342141534717627e-14]
Function value: 28414.015513773902
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.534214153471763e-14])
fk: 28414.015513774204
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.5342e-14] fk: 28414.0155138
Parameter values: [4.1509175296680535e-14]
Function value: 28414.015513773902
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [4.1509175296680535e-14]
Function value: 28414.015513774131
Iterations: 9
Function calls: 33
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:6@N', the
optimised chi-squared value is lower than the current value (28414.0155138 <
None).
Fitting to spin '#1UBQ_H_mol1:7@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 19305.594862655678
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 19305.5948627
Parameter values: [0.063968797994827242]
Function value: 19100.215266524829
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.063968797994827])
fk: 19535.302890627951
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.063969] fk: 19502.8467027
Parameter values: [0.00012158415109065658]
Function value: 19305.59338157003
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000121584151091])
fk: 19306.029985610308
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012158] fk: 19305.5978164
Parameter values: [1.1565613403010516e-07]
Function value: 19305.594862653001
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.156561340301052e-07])
fk: 19305.595276560889
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.1566e-07] fk: 19305.5948627
Parameter values: [5.5034748621493601e-11]
Function value: 19305.594862655682
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 5.503474862149360e-11])
fk: 19305.594862852638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.5035e-11] fk: 19305.5948627
Parameter values: [1.3097299933298538e-14]
Function value: 19305.594862655675
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 1.309729993329854e-14])
fk: 19305.594862655722
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.3097e-14] fk: 19305.5948627
Parameter values: [1.1460333245405265e-14]
Function value: 19305.594862655675
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.1460333245405265e-14]
Function value: 19305.594862655715
Iterations: 9
Function calls: 34
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:7@N', the
optimised chi-squared value is lower than the current value (19305.5948627 <
None).
Fitting to spin '#1UBQ_H_mol1:8@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 7842.6021032058434
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 7842.60210321
Parameter values: [0.087271303925419957]
Function value: 7461.2997152172302
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.08727130392542])
fk: 7953.1987300292785
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.087271] fk: 7949.14823744
Parameter values: [5.5923377051498144e-05]
Function value: 7842.6017902629001
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.592337705149814e-05])
fk: 7842.6726606874854
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.5923e-05] fk: 7842.60272849
Parameter values: [1.7923568841192884e-08]
Function value: 7842.6021032057788
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.792356884119288e-08])
fk: 7842.6021258196106
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.7924e-08] fk: 7842.60210321
Parameter values: [2.8727322046699831e-12]
Function value: 7842.6021032058461
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.872732204669983e-12])
fk: 7842.6021032094704
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.8727e-12] fk: 7842.60210321
Parameter values: [2.3034264857151231e-16]
Function value: 7842.6021032058434
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 2.303426485715123e-16])
fk: 7842.6021032058434
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.3034e-16] fk: 7842.60210321
Parameter values: [-6.0749923703254731e-21]
Function value: 7842.6021032058434
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-6.0749923703254731e-21]
Function value: 7842.6021032058434
Iterations: 10
Function calls: 43
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:8@N', the
optimised chi-squared value is lower than the current value (7842.60210321 <
None).
Fitting to spin '#1UBQ_H_mol1:9@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 3781.5034600036065
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 3781.50346
Parameter values: [0.094576257894786714]
Function value: 3334.0266654497827
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.094576257894787])
fk: 3832.5558165285897
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.094576] fk: 3831.82039207
Parameter values: [2.5725323981237985e-05]
Function value: 3781.5033938063712
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 2.572532398123798e-05])
fk: 3781.5172803794267
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.5725e-05] fk: 3781.50359234
Parameter values: [3.4991990942012912e-09]
Function value: 3781.5034600036042
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.499199094201291e-09])
fk: 3781.5034618834738
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.4992e-09] fk: 3781.50346
Parameter values: [2.3799956644794383e-13]
Function value: 3781.503460003607
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 2.379995664479438e-13])
fk: 3781.5034600037347
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.38e-13] fk: 3781.50346
Parameter values: [8.1027029401624745e-18]
Function value: 3781.5034600036065
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.102702940162475e-18])
fk: 3781.5034600036065
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.1027e-18] fk: 3781.50346
Parameter values: [2.6534939189065985e-21]
Function value: 3781.5034600036065
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.6534939189065985e-21]
Function value: 3781.5034600036065
Iterations: 10
Function calls: 42
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:9@N', the
optimised chi-squared value is lower than the current value (3781.50346 <
None).
Fitting to spin '#1UBQ_H_mol1:10@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 8627.4201724469203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 8627.42017245
Parameter values: [0.087957226561828722]
Function value: 8240.1489134588301
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.087957226561829])
fk: 8732.8974938546744
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.087957] fk: 8729.27178405
Parameter values: [5.0855967220246427e-05]
Function value: 8627.4199136643565
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.085596722024643e-05])
fk: 8627.4808997205364
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.0856e-05] fk: 8627.42068956
Parameter values: [1.4706451156989769e-08]
Function value: 8627.4201724468767
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.470645115698977e-08])
fk: 8627.420190007897
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4706e-08] fk: 8627.42017245
Parameter values: [2.1267018962436199e-12]
Function value: 8627.4201724469222
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 2.126701896243620e-12])
fk: 8627.4201724494615
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.1267e-12] fk: 8627.42017245
Parameter values: [1.539484123217275e-16]
Function value: 8627.4201724469203
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.539484123217275e-16])
fk: 8627.4201724469203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5395e-16] fk: 8627.42017245
Parameter values: [-2.0631340880827155e-20]
Function value: 8627.4201724469203
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-2.0631340880827155e-20]
Function value: 8627.4201724469203
Iterations: 11
Function calls: 45
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:10@N', the
optimised chi-squared value is lower than the current value (8627.42017245 <
None).
Fitting to spin '#1UBQ_H_mol1:11@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 10580.322237325872
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 10580.3222373
Parameter values: [0.087448221807968282]
Function value: 10197.498962949659
Iterations: 3
Function calls: 8
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.087448221807968])
fk: 10689.621606160563
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.087448] fk: 10685.6829278
Parameter values: [5.2993473936388709e-05]
Function value: 10580.321956324757
Iterations: 3
Function calls: 24
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 5.299347393638871e-05])
fk: 10580.388191726977
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.2993e-05] fk: 10580.3227988
Parameter values: [1.6061844338292907e-08]
Function value: 10580.32223732582
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.606184433829291e-08])
fk: 10580.322257316006
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6062e-08] fk: 10580.3222373
Parameter values: [2.4344691021451412e-12]
Function value: 10580.32223732587
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 2.434469102145141e-12])
fk: 10580.322237328901
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.4345e-12] fk: 10580.3222373
Parameter values: [1.2173268298126917e-12]
Function value: 10580.32223732587
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.2173268298126917e-12]
Function value: 10580.322237327386
Iterations: 10
Function calls: 44
Gradient calls: 15
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:11@N', the
optimised chi-squared value is lower than the current value (10580.3222373 <
None).
Fitting to spin '#1UBQ_H_mol1:12@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 5974.2957939991638
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 5974.295794
Parameter values: [0.090917603744947312]
Function value: 5560.613871918109
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.090917603744947])
fk: 6056.4893758314192
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.090918] fk: 6054.42712779
Parameter values: [4.1929465808858077e-05]
Function value: 5974.295618110038
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.192946580885808e-05])
fk: 5974.3335243043512
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.1929e-05] fk: 5974.29614553
Parameter values: [9.6707651788872462e-09]
Function value: 5974.2957939991447
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.670765178887246e-09])
fk: 5974.2958027014001
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.6708e-09] fk: 5974.295794
Parameter values: [1.1153788679191536e-12]
Function value: 5974.2957939991629
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.115378867919154e-12])
fk: 5974.295794000167
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.1154e-12] fk: 5974.295794
Parameter values: [9.7596455042750315e-13]
Function value: 5974.2957939991629
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [9.7596455042750315e-13]
Function value: 5974.2957940000415
Iterations: 8
Function calls: 40
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:12@N', the
optimised chi-squared value is lower than the current value (5974.295794 <
None).
Fitting to spin '#1UBQ_H_mol1:13@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 43201.419258976217
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 43201.419259
Parameter values: [0.013322861453427997]
Function value: 43192.462234148239
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.013322861453428])
fk: 43316.815916817155
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.013323] fk: 43219.0870297
Parameter values: [6.1334445012157027e-05]
Function value: 43201.418881044941
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 6.133444501215703e-05])
fk: 43201.950134272331
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.1334e-05] fk: 43201.4200096
Parameter values: [1.4150839505718351e-07]
Function value: 43201.419258972201
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.415083950571835e-07])
fk: 43201.420483786605
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4151e-07] fk: 43201.419259
Parameter values: [1.6342980169920115e-10]
Function value: 43201.419258976239
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.634298016992011e-10])
fk: 43201.419260390787
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6343e-10] fk: 43201.419259
Parameter values: [9.4427894329996819e-14]
Function value: 43201.419258976239
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [9.4427894329996819e-14]
Function value: 43201.419258977054
Iterations: 6
Function calls: 17
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:13@N', the
optimised chi-squared value is lower than the current value (43201.419259 <
None).
Fitting to spin '#1UBQ_H_mol1:14@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 64378.135104137735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 64378.1351041
Parameter values: [-0.028332950255302441]
Function value: 64337.454749297154
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.028332950255302])
fk: 64013.987443235659
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.028333] fk: 64457.8681598
Parameter values: [-0.00019020576832578726]
Function value: 64378.131461862868
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000190205768326])
fk: 64375.686877298955
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00019021] fk: 64378.1423153
Parameter values: [-6.4059830463472503e-07]
Function value: 64378.135104055378
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -6.405983046347250e-07])
fk: 64378.126858617172
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.406e-07] fk: 64378.1351043
Parameter values: [-1.0805623743531391e-09]
Function value: 64378.13510413772
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -1.080562374353139e-09])
fk: 64378.13509022916
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.0806e-09] fk: 64378.1351041
Parameter values: [-9.4560609214499943e-10]
Function value: 64378.13510413772
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-9.4560609214499943e-10]
Function value: 64378.135091966265
Iterations: 7
Function calls: 22
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:14@N', the
optimised chi-squared value is lower than the current value (64378.135092 <
None).
Fitting to spin '#1UBQ_H_mol1:15@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 9706.9213135565624
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 9706.92131356
Parameter values: [0.082737729157171758]
Function value: 9364.0273030285371
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.082737729157172])
fk: 9849.1280032959803
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.082738] fk: 9841.67835343
Parameter values: [7.4556416130877948e-05]
Function value: 9706.9207571892912
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 7.455641613087795e-05])
fk: 9707.048902628203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.4556e-05] fk: 9706.92242479
Parameter values: [3.3607187884191338e-08]
Function value: 9706.921313556335
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.360718788419134e-08])
fk: 9706.9213710686217
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.3607e-08] fk: 9706.92131356
Parameter values: [7.5761264712235347e-12]
Function value: 9706.9213135565624
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 7.576126471223535e-12])
fk: 9706.9213135695281
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.5761e-12] fk: 9706.92131356
Parameter values: [8.5426632185555896e-16]
Function value: 9706.9213135565606
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 8.542663218555590e-16])
fk: 9706.9213135565624
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.5427e-16] fk: 9706.92131356
Parameter values: [6.4070697753152995e-16]
Function value: 9706.9213135565606
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.4070697753152995e-16]
Function value: 9706.9213135565624
Iterations: 9
Function calls: 33
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:15@N', the
optimised chi-squared value is lower than the current value (9706.92131356 <
None).
Fitting to spin '#1UBQ_H_mol1:16@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 31901.738510402007
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 31901.7385104
Parameter values: [0.036228233111844858]
Function value: 31835.688878323639
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.036228233111845])
fk: 32132.346965721779
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.036228] fk: 32030.6760094
Parameter values: [0.00011703968235746934]
Function value: 31901.73713613355
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000117039682357])
fk: 31902.48214903882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011704] fk: 31901.7412456
Parameter values: [1.8936129163927326e-07]
Function value: 31901.738510394815
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.893612916392733e-07])
fk: 31901.739713545503
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.8936e-07] fk: 31901.7385104
Parameter values: [1.5331009719065775e-10]
Function value: 31901.73851040201
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.533100971906577e-10])
fk: 31901.738511376097
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5331e-10] fk: 31901.7385104
Parameter values: [6.2086482041699067e-14]
Function value: 31901.738510402
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 6.208648204169907e-14])
fk: 31901.738510402392
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.2086e-14] fk: 31901.7385104
Parameter values: [3.0807108670107041e-14]
Function value: 31901.738510401992
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 3.080710867010704e-14])
fk: 31901.738510402189
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.0807e-14] fk: 31901.7385104
Parameter values: [1.9256416882199672e-14]
Function value: 31901.738510401992
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.9256416882199672e-14]
Function value: 31901.738510402116
Iterations: 11
Function calls: 48
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:16@N', the
optimised chi-squared value is lower than the current value (31901.7385104 <
None).
Fitting to spin '#1UBQ_H_mol1:17@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 36688.197305194226
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 36688.1973052
Parameter values: [0.03560486621900899]
Function value: 36624.36713945504
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.035604866219009])
fk: 36917.030476721455
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.035605] fk: 36813.3621454
Parameter values: [0.00012450132953265714]
Function value: 36688.195749696926
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000124501329533])
fk: 36688.995927615935
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.0001245] fk: 36688.2003999
Parameter values: [2.1805627995974083e-07]
Function value: 36688.197305184694
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.180562799597408e-07])
fk: 36688.198703921858
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.1806e-07] fk: 36688.1973052
Parameter values: [1.9112332937996002e-10]
Function value: 36688.197305194219
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.911233293799600e-10])
fk: 36688.197306420181
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9112e-10] fk: 36688.1973052
Parameter values: [8.3794517804711143e-14]
Function value: 36688.197305194211
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 8.379451780471114e-14])
fk: 36688.19730519475
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.3795e-14] fk: 36688.1973052
Parameter values: [7.3322490833916074e-14]
Function value: 36688.197305194211
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [7.3322490833916074e-14]
Function value: 36688.197305194684
Iterations: 10
Function calls: 37
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:17@N', the
optimised chi-squared value is lower than the current value (36688.1973052 <
None).
Fitting to spin '#1UBQ_H_mol1:18@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 29236.120950577286
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 29236.1209506
Parameter values: [0.04016508819007919]
Function value: 29154.935411533326
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.040165088190079])
fk: 29475.924577968275
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.040165] fk: 29386.4191612
Parameter values: [0.0001299955335972991]
Function value: 29236.119255206297
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000129995533597])
fk: 29236.895392451268
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013] fk: 29236.1243249
Parameter values: [2.1070823752673048e-07]
Function value: 29236.120950568402
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.107082375267305e-07])
fk: 29236.122205852178
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.1071e-07] fk: 29236.1209506
Parameter values: [1.7090576653858948e-10]
Function value: 29236.120950577293
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.709057665385895e-10])
fk: 29236.120951595447
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.7091e-10] fk: 29236.1209506
Parameter values: [6.9339139299741138e-14]
Function value: 29236.120950577293
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.9339139299741138e-14]
Function value: 29236.120950577708
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:18@N', the
optimised chi-squared value is lower than the current value (29236.1209506 <
None).
Fitting to spin '#1UBQ_H_mol1:20@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 14693.498674951747
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 14693.498675
Parameter values: [0.073201491378529202]
Function value: 14424.795886530035
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.073201491378529])
fk: 14888.887883313282
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.073201] fk: 14870.9338817
Parameter values: [0.00010638281101004181]
Function value: 14693.497541574372
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.00010638281101])
fk: 14693.781499911925
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00010638] fk: 14693.5009368
Parameter values: [7.7358615871827088e-08]
Function value: 14693.498674950542
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.735861587182709e-08])
fk: 14693.498880612973
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.7359e-08] fk: 14693.498675
Parameter values: [2.813674426991317e-11]
Function value: 14693.49867495175
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.813674426991317e-11])
fk: 14693.498675026553
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.8137e-11] fk: 14693.498675
Parameter values: [5.1178484826755547e-15]
Function value: 14693.498674951743
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 5.117848482675555e-15])
fk: 14693.498674951756
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.1178e-15] fk: 14693.498675
Parameter values: [2.3992306423590901e-15]
Function value: 14693.498674951739
Iterations: 2
Function calls: 10
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 2.399230642359090e-15])
fk: 14693.498674951747
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.3992e-15] fk: 14693.498675
Parameter values: [2.3957165299790266e-15]
Function value: 14693.498674951739
Iterations: 1
Function calls: 13
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.3957165299790266e-15]
Function value: 14693.498674951747
Iterations: 10
Function calls: 49
Gradient calls: 17
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:20@N', the
optimised chi-squared value is lower than the current value (14693.498675 <
None).
Fitting to spin '#1UBQ_H_mol1:21@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 11828.219002439513
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 11828.2190024
Parameter values: [0.083609074286416826]
Function value: 11478.068668585245
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.083609074286417])
fk: 11964.635546297835
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.083609] fk: 11957.9189852
Parameter values: [7.4861225946777632e-05]
Function value: 11828.218441516967
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 7.486122594677763e-05])
fk: 11828.340585575985
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.4861e-05] fk: 11828.2201228
Parameter values: [3.3529334254317066e-08]
Function value: 11828.219002439286
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.352933425431707e-08])
fk: 11828.219056894734
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.3529e-08] fk: 11828.2190024
Parameter values: [7.5103499402441335e-12]
Function value: 11828.219002439513
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 7.510349940244133e-12])
fk: 11828.219002451711
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.5103e-12] fk: 11828.2190024
Parameter values: [8.4128028947766767e-16]
Function value: 11828.219002439511
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.412802894776677e-16])
fk: 11828.219002439513
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.4128e-16] fk: 11828.2190024
Parameter values: [6.3097141928219694e-16]
Function value: 11828.219002439511
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.3097141928219694e-16]
Function value: 11828.219002439513
Iterations: 10
Function calls: 44
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:21@N', the
optimised chi-squared value is lower than the current value (11828.2190024 <
None).
Fitting to spin '#1UBQ_H_mol1:22@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 53114.738316871983
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 53114.7383169
Parameter values: [-0.0043364433950094788]
Function value: 53113.78787201563
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.004336443395009])
fk: 53069.483200999624
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0043364] fk: 53116.6085832
Parameter values: [-2.3412455086749967e-05]
Function value: 53114.73826176014
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ -2.341245508674997e-05])
fk: 53114.493929716344
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.3412e-05] fk: 53114.7384262
Parameter values: [-6.3372990307062742e-08]
Function value: 53114.738316871175
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -6.337299030706274e-08])
fk: 53114.737655362391
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.3373e-08] fk: 53114.7383169
Parameter values: [-8.5885456926863865e-11]
Function value: 53114.738316872012
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -8.588545692686386e-11])
fk: 53114.738315975512
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -8.5885e-11] fk: 53114.7383169
Parameter values: [-5.8236876275746942e-14]
Function value: 53114.738316872004
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -5.823687627574694e-14])
fk: 53114.738316871393
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -5.8237e-14] fk: 53114.7383169
Parameter values: [-1.9976418167770199e-17]
Function value: 53114.738316871983
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 6 xk: array([ -1.997641816777020e-17])
fk: 53114.738316871983
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.9976e-17] fk: 53114.7383169
Parameter values: [-8.4595907537717246e-20]
Function value: 53114.738316871983
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-8.4595907537717246e-20]
Function value: 53114.738316871983
Iterations: 8
Function calls: 23
Gradient calls: 15
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:22@N', the
optimised chi-squared value is lower than the current value (53114.7383169 <
None).
Fitting to spin '#1UBQ_H_mol1:23@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 5759.4418384437258
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 5759.44183844
Parameter values: [0.088511713002035627]
Function value: 5367.1710194184325
Iterations: 3
Function calls: 7
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.088511713002036])
fk: 5860.5719825110518
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.088512] fk: 5857.27246406
Parameter values: [6.2619926292822696e-05]
Function value: 5759.4414460405915
Iterations: 3
Function calls: 22
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 6.261992629282270e-05])
fk: 5759.5129934835795
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.262e-05] fk: 5759.44262242
Parameter values: [2.2158890749116923e-08]
Function value: 5759.4418384436285
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.215889074911692e-08])
fk: 5759.441863622782
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.2159e-08] fk: 5759.44183844
Parameter values: [3.9213024485217427e-12]
Function value: 5759.441838443724
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 3.921302448521743e-12])
fk: 5759.4418384481796
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.9213e-12] fk: 5759.44183844
Parameter values: [3.8906699838994129e-12]
Function value: 5759.441838443724
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [3.8906699838994129e-12]
Function value: 5759.4418384481451
Iterations: 9
Function calls: 45
Gradient calls: 14
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:23@N', the
optimised chi-squared value is lower than the current value (5759.44183845 <
None).
Fitting to spin '#1UBQ_H_mol1:25@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 10148.36704768798
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 10148.3670477
Parameter values: [0.085996182700494708]
Function value: 9777.8727636303975
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.085996182700495])
fk: 10268.067418682502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.085996] fk: 10263.1647462
Parameter values: [8.4468622397065179e-05]
Function value: 10148.366333491653
Iterations: 2
Function calls: 11
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.446862239706518e-05])
fk: 10148.483908312395
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.4469e-05] fk: 10148.368474
Parameter values: [4.1504481780672148e-08]
Function value: 10148.367047687632
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 4.150448178067215e-08])
fk: 10148.367105108242
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.1504e-08] fk: 10148.3670477
Parameter values: [1.0199321677317241e-11]
Function value: 10148.367047687982
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.019932167731724e-11])
fk: 10148.367047702091
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.0199e-11] fk: 10148.3670477
Parameter values: [1.2533160541601388e-15]
Function value: 10148.36704768798
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 1.253316054160139e-15])
fk: 10148.367047687982
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.2533e-15] fk: 10148.3670477
Parameter values: [6.6734928808868254e-20]
Function value: 10148.36704768798
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.6734928808868254e-20]
Function value: 10148.36704768798
Iterations: 8
Function calls: 28
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:25@N', the
optimised chi-squared value is lower than the current value (10148.3670477 <
None).
Fitting to spin '#1UBQ_H_mol1:26@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 31761.33524028596
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 31761.3352403
Parameter values: [0.036228233111844858]
Function value: 31695.285608207592
Iterations: 2
Function calls: 6
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.036228233111845])
fk: 31991.943695605733
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.036228] fk: 31890.2727393
Parameter values: [0.00011703968235746934]
Function value: 31761.333866017503
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000117039682357])
fk: 31762.078878922774
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011704] fk: 31761.3379755
Parameter values: [1.8936129163927326e-07]
Function value: 31761.335240278768
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.893612916392733e-07])
fk: 31761.336443429456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.8936e-07] fk: 31761.3352403
Parameter values: [1.5331009719065775e-10]
Function value: 31761.335240285964
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.533100971906577e-10])
fk: 31761.335241260051
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5331e-10] fk: 31761.3352403
Parameter values: [6.2086482041699067e-14]
Function value: 31761.335240285949
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 6.208648204169907e-14])
fk: 31761.335240286342
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.2086e-14] fk: 31761.3352403
Parameter values: [3.0807108670107041e-14]
Function value: 31761.335240285945
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 3.080710867010704e-14])
fk: 31761.335240286142
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.0807e-14] fk: 31761.3352403
Parameter values: [1.9256416882199672e-14]
Function value: 31761.335240285945
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.9256416882199672e-14]
Function value: 31761.335240286069
Iterations: 11
Function calls: 48
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:26@N', the
optimised chi-squared value is lower than the current value (31761.3352403 <
None).
Fitting to spin '#1UBQ_H_mol1:27@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 20772.355126671464
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 20772.3551267
Parameter values: [0.062896597783685074]
Function value: 20573.742931616514
Iterations: 3
Function calls: 7
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.062896597783685])
fk: 21004.909808815231
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.062897] fk: 20970.4932474
Parameter values: [0.00012900962472491961]
Function value: 20772.353458902311
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000129009624725])
fk: 20772.830464153576
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012901] fk: 20772.3584519
Parameter values: [1.3244412595871135e-07]
Function value: 20772.355126667961
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.324441259587114e-07])
fk: 20772.355614659908
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.3244e-07] fk: 20772.3551267
Parameter values: [6.8019945480969701e-11]
Function value: 20772.35512667146
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 6.801994548096970e-11])
fk: 20772.355126922077
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.802e-11] fk: 20772.3551267
Parameter values: [5.1019326906269529e-11]
Function value: 20772.35512667146
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [5.1019326906269529e-11]
Function value: 20772.355126859442
Iterations: 9
Function calls: 32
Gradient calls: 14
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:27@N', the
optimised chi-squared value is lower than the current value (20772.3551269 <
None).
Fitting to spin '#1UBQ_H_mol1:28@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 121008.48113405341
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 121008.481134
Parameter values: [-0.14913336106680303]
Function value: 119865.742717277
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.149133361066803])
fk: 117262.37113745489
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.14913] fk: 123201.856625
Parameter values: [-0.002030560976577972]
Function value: 121008.06312475985
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.002030560976578])
fk: 120957.06275887729
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0020306] fk: 121009.300078
Parameter values: [-1.3918550198251025e-05]
Function value: 121008.48109504077
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -1.391855019825102e-05])
fk: 121008.12864628338
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.3919e-05] fk: 121008.481211
Parameter values: [-4.7866642808178176e-08]
Function value: 121008.48113405249
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -4.786664280817818e-08])
fk: 121008.4799218281
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.7867e-08] fk: 121008.481134
Parameter values: [-8.2449754405263451e-11]
Function value: 121008.48113405339
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -8.244975440526345e-11])
fk: 121008.48113196535
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -8.245e-11] fk: 121008.481134
Parameter values: [-4.1250356474958938e-11]
Function value: 121008.48113405338
Iterations: 2
Function calls: 18
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ -4.125035647495894e-11])
fk: 121008.48113300871
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.125e-11] fk: 121008.481134
Parameter values: [-4.1249766808613801e-11]
Function value: 121008.48113405336
Iterations: 2
Function calls: 41
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ -4.124976680861380e-11])
fk: 121008.48113300871
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.125e-11] fk: 121008.481134
Parameter values: [-5.1683721353075523e-12]
Function value: 121008.48113405336
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-5.1683721353075523e-12]
Function value: 121008.48113392247
Iterations: 12
Function calls: 82
Gradient calls: 20
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:28@N', the
optimised chi-squared value is lower than the current value (121008.481134 <
None).
Fitting to spin '#1UBQ_H_mol1:29@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 30461.832652067402
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 30461.8326521
Parameter values: [0.043320960444686245]
Function value: 30367.433685697441
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.043320960444686])
fk: 30706.808009451801
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.043321] fk: 30626.4951713
Parameter values: [0.00012972881033455549]
Function value: 30461.830964056044
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000129728810335])
fk: 30462.564571536863
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012973] fk: 30461.8360129
Parameter values: [1.9453401683925818e-07]
Function value: 30461.83265205982
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.945340168392582e-07])
fk: 30461.833749605044
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9453e-07] fk: 30461.8326521
Parameter values: [1.4596556936347155e-10]
Function value: 30461.832652067376
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.459655693634715e-10])
fk: 30461.832652890898
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4597e-10] fk: 30461.8326521
Parameter values: [1.459655606665109e-10]
Function value: 30461.832652067376
Iterations: 1
Function calls: 27
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.459655606665109e-10]
Function value: 30461.832652890898
Iterations: 8
Function calls: 52
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:29@N', the
optimised chi-squared value is lower than the current value (30461.8326529 <
None).
Fitting to spin '#1UBQ_H_mol1:30@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 32400.420980594445
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 32400.4209806
Parameter values: [0.032979334881585151]
Function value: 32345.646192197797
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.032979334881585])
fk: 32621.057714552062
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.032979] fk: 32508.7916716
Parameter values: [0.00011872503804731538]
Function value: 32400.419565938253
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.000118725038047])
fk: 32401.213859476404
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011873] fk: 32400.4237946
Parameter values: [2.1408940603241775e-07]
Function value: 32400.420980585273
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.140894060324177e-07])
fk: 32400.422410333991
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.1409e-07] fk: 32400.4209806
Parameter values: [1.9320118286792785e-10]
Function value: 32400.420980594463
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.932011828679279e-10])
fk: 32400.420981884705
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.932e-10] fk: 32400.4209806
Parameter values: [8.7215013379851232e-14]
Function value: 32400.420980594459
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 8.721501337985123e-14])
fk: 32400.420980595041
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.7215e-14] fk: 32400.4209806
Parameter values: [2.041382914506241e-17]
Function value: 32400.420980594445
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 2.041382914506241e-17])
fk: 32400.420980594445
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.0414e-17] fk: 32400.4209806
Parameter values: [-4.7491440570442104e-20]
Function value: 32400.420980594445
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-4.7491440570442104e-20]
Function value: 32400.420980594445
Iterations: 9
Function calls: 25
Gradient calls: 16
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:30@N', the
optimised chi-squared value is lower than the current value (32400.4209806 <
None).
Fitting to spin '#1UBQ_H_mol1:31@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 24333.824286905299
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 24333.8242869
Parameter values: [0.054327304975895253]
Function value: 24185.523591447683
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.054327304975895])
fk: 24581.223837909438
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.054327] fk: 24529.0739611
Parameter values: [0.000133653130663762]
Function value: 24333.822496183933
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000133653130664])
fk: 24334.431139735581
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013365] fk: 24333.8278551
Parameter values: [1.6460561959064394e-07]
Function value: 24333.824286899875
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.646056195906439e-07])
fk: 24333.825034292669
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6461e-07] fk: 24333.8242869
Parameter values: [1.0142562585161634e-10]
Function value: 24333.824286905307
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.014256258516163e-10])
fk: 24333.824287365827
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.0143e-10] fk: 24333.8242869
Parameter values: [3.1257503756024588e-14]
Function value: 24333.824286905307
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [3.1257503756024588e-14]
Function value: 24333.824286905448
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:31@N', the
optimised chi-squared value is lower than the current value (24333.8242869 <
None).
Fitting to spin '#1UBQ_H_mol1:32@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 8798.8958877918449
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 8798.89588779
Parameter values: [0.084395545707490985]
Function value: 8442.158360841051
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.084395545707491])
fk: 8929.9834111527016
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.084396] fk: 8923.89593631
Parameter values: [7.1876201907105849e-05]
Function value: 8798.8953707326473
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 7.187620190710585e-05])
fk: 8799.0070130045442
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.1876e-05] fk: 8798.89692059
Parameter values: [3.062003574464203e-08]
Function value: 8798.8958877916593
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.062003574464203e-08])
fk: 8798.8959351321955
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.062e-08] fk: 8798.89588779
Parameter values: [6.5236220694353218e-12]
Function value: 8798.8958877918431
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 6.523622069435322e-12])
fk: 8798.8958878019293
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.5236e-12] fk: 8798.89588779
Parameter values: [6.9504111524148624e-16]
Function value: 8798.8958877918431
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.9504111524148624e-16]
Function value: 8798.8958877918449
Iterations: 9
Function calls: 39
Gradient calls: 14
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:32@N', the
optimised chi-squared value is lower than the current value (8798.89588779 <
None).
Fitting to spin '#1UBQ_H_mol1:33@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 187644.35565559106
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 187644.355656
Parameter values: [-0.26480338197160963]
Function value: 183998.8110876948
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.26480338197161])
fk: 177844.7357127986
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.2648] fk: 194516.935753
Parameter values: [-0.0051654093129436252]
Function value: 187641.63442840846
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.005165409312944])
fk: 187450.53040440849
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0051654] fk: 187649.638864
Parameter values: [-5.0875952353265398e-05]
Function value: 187644.35513276909
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -5.087595235326540e-05])
fk: 187642.44608412503
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -5.0876e-05] fk: 187644.356686
Parameter values: [-2.5178764221547918e-07]
Function value: 187644.3556555656
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -2.517876422154792e-07])
fk: 187644.34620500068
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.5179e-07] fk: 187644.355656
Parameter values: [-6.2460042665479531e-10]
Function value: 187644.35565559106
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -6.246004266547953e-10])
fk: 187644.35563214732
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.246e-10] fk: 187644.355656
Parameter values: [-7.756732364141638e-13]
Function value: 187644.35565559103
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 6 xk: array([ -7.756732364141638e-13])
fk: 187644.35565556193
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -7.7567e-13] fk: 187644.355656
Parameter values: [-5.8187552497325172e-13]
Function value: 187644.35565559103
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-5.8187552497325172e-13]
Function value: 187644.3556555692
Iterations: 10
Function calls: 32
Gradient calls: 17
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:33@N', the
optimised chi-squared value is lower than the current value (187644.355656 <
None).
Fitting to spin '#1UBQ_H_mol1:34@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 137816.72021846243
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 137816.720218
Parameter values: [-0.16936438250607794]
Function value: 136340.47048502753
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.169364382506078])
fk: 133212.61195688351
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.16936] fk: 140643.114594
Parameter values: [-0.0024460827865837587]
Function value: 137816.11311818159
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.002446082786584])
fk: 137749.62602814502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0024461] fk: 137817.908114
Parameter values: [-1.779253382666211e-05]
Function value: 137816.72015468363
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -1.779253382666211e-05])
fk: 137816.23211947788
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.7793e-05] fk: 137816.720345
Parameter values: [-6.4946662347373371e-08]
Function value: 137816.72021846069
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ -6.494666234737337e-08])
fk: 137816.71843679203
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.4947e-08] fk: 137816.720218
Parameter values: [-1.1875153547346876e-10]
Function value: 137816.72021846237
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -1.187515354734688e-10])
fk: 137816.7202152047
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.1875e-10] fk: 137816.720218
Parameter values: [-1.0866508463666642e-13]
Function value: 137816.72021846237
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-1.0866508463666642e-13]
Function value: 137816.72021845941
Iterations: 8
Function calls: 22
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:34@N', the
optimised chi-squared value is lower than the current value (137816.720218 <
None).
Fitting to spin '#1UBQ_H_mol1:35@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 32646.848415245782
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 32646.8484152
Parameter values: [0.04594522639579416]
Function value: 32540.682571813941
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.045945226395794])
fk: 32894.586644343843
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.045945] fk: 32821.5386806
Parameter values: [0.0001340400562832994]
Function value: 32646.846613315178
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000134040056283])
fk: 32647.569367131135
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013404] fk: 32646.8520033
Parameter values: [1.9580905740319279e-07]
Function value: 32646.84841523811
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.958090574031928e-07])
fk: 32646.849468422617
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9581e-07] fk: 32646.8484153
Parameter values: [1.4312591831307942e-10]
Function value: 32646.848415245782
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.431259183130794e-10])
fk: 32646.848416015597
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4313e-10] fk: 32646.8484152
Parameter values: [5.232910138142485e-14]
Function value: 32646.848415245779
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 5.232910138142485e-14])
fk: 32646.848415246059
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.2329e-14] fk: 32646.8484152
Parameter values: [5.1920354263866343e-14]
Function value: 32646.848415245779
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [5.1920354263866343e-14]
Function value: 32646.848415246059
Iterations: 8
Function calls: 36
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:35@N', the
optimised chi-squared value is lower than the current value (32646.8484152 <
None).
Fitting to spin '#1UBQ_H_mol1:36@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 24011.819592648942
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 24011.8195926
Parameter values: [0.053041215153934063]
Function value: 23870.474017424458
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.053041215153934])
fk: 24260.217643713502
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.053041] fk: 24205.0894569
Parameter values: [0.00012733956667543289]
Function value: 24011.817967210118
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000127339566675])
fk: 24012.414316804981
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012734] fk: 24011.8228318
Parameter values: [1.5303998257863239e-07]
Function value: 24011.819592644246
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.530399825786324e-07])
fk: 24011.820307399114
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5304e-07] fk: 24011.8195927
Parameter values: [9.201899860741285e-11]
Function value: 24011.819592648946
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 9.201899860741285e-11])
fk: 24011.819593078708
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.2019e-11] fk: 24011.8195926
Parameter values: [4.0273877782900693e-11]
Function value: 24011.819592648939
Iterations: 2
Function calls: 9
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 4.027387778290069e-11])
fk: 24011.819592837033
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.0274e-11] fk: 24011.8195926
Parameter values: [-2.0120072038599627e-11]
Function value: 24011.819592648935
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ -2.012007203859963e-11])
fk: 24011.819592554966
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.012e-11] fk: 24011.8195926
Parameter values: [-1.5130362657542328e-15]
Function value: 24011.819592648935
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-1.5130362657542328e-15]
Function value: 24011.819592648928
Iterations: 11
Function calls: 40
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:36@N', the
optimised chi-squared value is lower than the current value (24011.8195926 <
None).
Fitting to spin '#1UBQ_H_mol1:39@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 330155.06645520107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 330155.066455
Parameter values: [-0.54981668169756093]
Function value: 313936.18229817675
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.549816681697561])
fk: 293323.09630755527
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.54982] fk: 359280.939819
Parameter values: [-0.019371359342047145]
Function value: 330116.17112316424
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.019371359342047])
fk: 328819.86292212637
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.019371] fk: 330228.745992
Parameter values: [-0.00034736902839385339]
Function value: 330155.04188149469
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([-0.000347369028394])
fk: 330131.09932745609
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00034737] fk: 330155.114281
Parameter values: [-3.1427045975381701e-06]
Function value: 330155.06645121449
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ -3.142704597538170e-06])
fk: 330154.84961671324
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -3.1427e-06] fk: 330155.066463
Parameter values: [-1.4280882815089868e-08]
Function value: 330155.06645520095
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -1.428088281508987e-08])
fk: 330155.06546985696
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.4281e-08] fk: 330155.066455
Parameter values: [-3.2521044536791785e-11]
Function value: 330155.06645520101
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ -3.252104453679179e-11])
fk: 330155.06645295717
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -3.2521e-11] fk: 330155.066455
Parameter values: [-2.8460547790538706e-11]
Function value: 330155.06645520101
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-2.8460547790538706e-11]
Function value: 330155.06645323732
Iterations: 9
Function calls: 28
Gradient calls: 16
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:39@N', the
optimised chi-squared value is lower than the current value (330155.066453 <
None).
Fitting to spin '#1UBQ_H_mol1:40@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 321956.63008391554
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 321956.630084
Parameter values: [-0.52849844167225601]
Function value: 306994.72942534904
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.528498441672256])
fk: 287744.21486612636
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.5285] fk: 348891.319853
Parameter values: [-0.018203492342286687]
Function value: 321922.31130143837
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.018203492342287])
fk: 320745.08793108078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.018203] fk: 322021.721441
Parameter values: [-0.00031899233892507609]
Function value: 321956.60936970357
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([-0.000318992338925])
fk: 321935.37904476933
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00031899] fk: 321956.670423
Parameter values: [-2.8196667556080469e-06]
Function value: 321956.63008070696
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -2.819666755608047e-06])
fk: 321956.44223657326
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.8197e-06] fk: 321956.63009
Parameter values: [-1.2517252154667147e-08]
Function value: 321956.63008391537
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -1.251725215466715e-08])
fk: 321956.62925001094
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.2517e-08] fk: 321956.630084
Parameter values: [-2.7845522138661313e-11]
Function value: 321956.63008391554
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ -2.784552213866131e-11])
fk: 321956.63008206047
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.7846e-11] fk: 321956.630084
Parameter values: [-3.1006997335384848e-14]
Function value: 321956.63008391554
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-3.1006997335384848e-14]
Function value: 321956.63008391351
Iterations: 11
Function calls: 29
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:40@N', the
optimised chi-squared value is lower than the current value (321956.630084 <
None).
Fitting to spin '#1UBQ_H_mol1:41@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 251712.34679890063
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 251712.346799
Parameter values: [-0.38538835823603057]
Function value: 243891.87413400973
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.385388358236031])
fk: 232611.78121845628
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.38539] fk: 266170.502134
Parameter values: [-0.0099657419322286001]
Function value: 251702.1515593894
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.009965741932229])
fk: 251208.49444665457
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0099657] fk: 251731.946363
Parameter values: [-0.00013053966830563202]
Function value: 251712.34334554468
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([-0.000130539668306])
fk: 251705.74350896606
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00013054] fk: 251712.35357
Parameter values: [-8.6059557728411149e-07]
Function value: 251712.34679860243
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -8.605955772841115e-07])
fk: 251712.30326576732
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -8.606e-07] fk: 251712.346799
Parameter values: [-2.8461622090396741e-09]
Function value: 251712.34679890063
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -2.846162209039674e-09])
fk: 251712.34665492782
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.8462e-09] fk: 251712.346799
Parameter values: [-4.7142131715404833e-12]
Function value: 251712.34679890057
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ -4.714213171540483e-12])
fk: 251712.3467986621
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.7142e-12] fk: 251712.346799
Parameter values: [-2.3590601505595775e-12]
Function value: 251712.34679890057
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-2.3590601505595775e-12]
Function value: 251712.34679878125
Iterations: 10
Function calls: 28
Gradient calls: 17
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:41@N', the
optimised chi-squared value is lower than the current value (251712.346799 <
None).
Fitting to spin '#1UBQ_H_mol1:42@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 8831.5121544971953
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 8831.5121545
Parameter values: [0.08258656919258911]
Function value: 8489.8704779879481
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.082586569192589])
fk: 8974.709099363723
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.082587] fk: 8967.12841005
Parameter values: [7.4352601885744989e-05]
Function value: 8831.511601168093
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 7.435260188574499e-05])
fk: 8831.6405217259799
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.4353e-05] fk: 8831.51325966
Parameter values: [3.3484858056161354e-08]
Function value: 8831.5121544969697
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.348485805616135e-08])
fk: 8831.5122123074343
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.3485e-08] fk: 8831.5121545
Parameter values: [7.5416877112893083e-12]
Function value: 8831.5121544971953
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 7.541687711289308e-12])
fk: 8831.5121545102156
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.5417e-12] fk: 8831.5121545
Parameter values: [8.4957870927268684e-16]
Function value: 8831.5121544971935
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 8.495787092726868e-16])
fk: 8831.5121544971953
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.4958e-16] fk: 8831.5121545
Parameter values: [6.3719168349310804e-16]
Function value: 8831.5121544971935
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.3719168349310804e-16]
Function value: 8831.5121544971953
Iterations: 10
Function calls: 35
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:42@N', the
optimised chi-squared value is lower than the current value (8831.5121545 <
None).
Fitting to spin '#1UBQ_H_mol1:43@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 38269.266055989625
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 38269.266056
Parameter values: [0.023235520459399667]
Function value: 38242.055654722957
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.0232355204594])
fk: 38447.416388765989
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.023236] fk: 38323.0390664
Parameter values: [9.2561100038458105e-05]
Function value: 38269.265195807267
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 9.256110003845811e-05])
fk: 38269.974879518559
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.2561e-05] fk: 38269.2677661
Parameter values: [1.8473130800975165e-07]
Function value: 38269.266055982785
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.847313080097516e-07])
fk: 38269.267470636449
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.8473e-07] fk: 38269.266056
Parameter values: [1.8452537683349836e-10]
Function value: 38269.266055989632
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.845253768334984e-10])
fk: 38269.266057402703
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.8453e-10] fk: 38269.266056
Parameter values: [9.2206410322085693e-14]
Function value: 38269.266055989625
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 9.220641032208569e-14])
fk: 38269.266055990331
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.2206e-14] fk: 38269.266056
Parameter values: [2.3175289457286351e-17]
Function value: 38269.266055989625
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.3175289457286351e-17]
Function value: 38269.266055989625
Iterations: 9
Function calls: 24
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:43@N', the
optimised chi-squared value is lower than the current value (38269.266056 <
None).
Fitting to spin '#1UBQ_H_mol1:44@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 32403.171361844241
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 32403.1713618
Parameter values: [0.036533827417778289]
Function value: 32335.995080125373
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.036533827417778])
fk: 32634.597327013555
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.036534] fk: 32533.8984505
Parameter values: [0.00012010979019074939]
Function value: 32403.169914449558
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000120109790191])
fk: 32403.930762680695
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012011] fk: 32403.1742424
Parameter values: [1.9776349828732329e-07]
Function value: 32403.171361836397
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.977634982873233e-07])
fk: 32403.172612207141
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9776e-07] fk: 32403.1713619
Parameter values: [1.6294519093088447e-10]
Function value: 32403.171361844234
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.629451909308845e-10])
fk: 32403.171362874458
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6295e-10] fk: 32403.1713618
Parameter values: [1.4258516478146053e-10]
Function value: 32403.171361844226
Iterations: 2
Function calls: 27
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.425851647814605e-10])
fk: 32403.171362745725
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4259e-10] fk: 32403.1713618
Parameter values: [1.4258511380054275e-10]
Function value: 32403.171361844226
Iterations: 1
Function calls: 25
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.4258511380054275e-10]
Function value: 32403.171362745725
Iterations: 10
Function calls: 78
Gradient calls: 16
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:44@N', the
optimised chi-squared value is lower than the current value (32403.1713627 <
None).
Fitting to spin '#1UBQ_H_mol1:45@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 20021.039476493526
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 20021.0394765
Parameter values: [0.068157170513156992]
Function value: 19787.982678019795
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.068157170513157])
fk: 20237.284388533386
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.068157] fk: 20211.9352438
Parameter values: [0.00011524443757282132]
Function value: 20021.03814611601
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000115244437573])
fk: 20021.403788885462
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011524] fk: 20021.0421305
Parameter values: [9.7513718694126048e-08]
Function value: 20021.039476491616
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.751371869412605e-08])
fk: 20021.039784753404
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.7514e-08] fk: 20021.0394765
Parameter values: [4.1272926495431678e-11]
Function value: 20021.039476493526
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 4.127292649543168e-11])
fk: 20021.039476623999
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.1273e-11] fk: 20021.0394765
Parameter values: [8.7363689367468731e-15]
Function value: 20021.039476493526
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [8.7363689367468731e-15]
Function value: 20021.039476493555
Iterations: 8
Function calls: 28
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:45@N', the
optimised chi-squared value is lower than the current value (20021.0394765 <
None).
Fitting to spin '#1UBQ_H_mol1:46@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 4017.7815301622936
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 4017.78153016
Parameter values: [0.092664732653738549]
Function value: 3588.1171340463447
Iterations: 3
Function calls: 7
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 1 xk: array([ 0.092664732653739])
fk: 4085.4268266942886
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.092665] fk: 4084.08167302
Parameter values: [3.5249432833470672e-05]
Function value: 4017.7814058627591
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 3.524943283347067e-05])
fk: 4017.8071380118713
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.5249e-05] fk: 4017.78177862
Parameter values: [6.7056735111140921e-09]
Function value: 4017.7815301622868
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.705673511114092e-09])
fk: 4017.7815350337942
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.7057e-09] fk: 4017.78153016
Parameter values: [6.3788724522499848e-13]
Function value: 4017.7815301622945
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 6.378872452249985e-13])
fk: 4017.7815301627579
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.3789e-13] fk: 4017.78153016
Parameter values: [3.0403585679857893e-17]
Function value: 4017.7815301622936
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 3.040358567985789e-17])
fk: 4017.7815301622936
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.0404e-17] fk: 4017.78153016
Parameter values: [-6.9201305124567134e-21]
Function value: 4017.7815301622936
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-6.9201305124567134e-21]
Function value: 4017.7815301622936
Iterations: 12
Function calls: 46
Gradient calls: 18
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:46@N', the
optimised chi-squared value is lower than the current value (4017.78153016 <
None).
Fitting to spin '#1UBQ_H_mol1:47@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 34188.666360002811
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 34188.66636
Parameter values: [0.030236733113233227]
Function value: 34142.614519109062
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.030236733113233])
fk: 34399.268848773347
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.030237] fk: 34279.7535235
Parameter values: [0.00011164839409048832]
Function value: 34188.665108846573
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.00011164839409])
fk: 34189.442757981626
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011165] fk: 34188.6688485
Parameter values: [2.0651074388477097e-07]
Function value: 34188.666359994269
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.065107438847710e-07])
fk: 34188.667796060836
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.0651e-07] fk: 34188.66636
Parameter values: [1.9116336324109347e-10]
Function value: 34188.666360002811
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.911633632410935e-10])
fk: 34188.666361332143
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9116e-10] fk: 34188.66636
Parameter values: [8.8519308578410344e-14]
Function value: 34188.666360002811
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [8.8519308578410344e-14]
Function value: 34188.66636000343
Iterations: 6
Function calls: 17
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:47@N', the
optimised chi-squared value is lower than the current value (34188.66636 <
None).
Fitting to spin '#1UBQ_H_mol1:48@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 10760.452813546677
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 10760.4528135
Parameter values: [0.07888002959435382]
Function value: 10448.647818783827
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.078880029594354])
fk: 10926.345161287059
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.07888] fk: 10915.1938325
Parameter values: [8.8900840739029874e-05]
Function value: 10760.452022318981
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.890084073902987e-05])
fk: 10760.638990295576
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.8901e-05] fk: 10760.4543933
Parameter values: [5.0125587754999766e-08]
Function value: 10760.45281354617
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.012558775499977e-08])
fk: 10760.452918519519
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.0126e-08] fk: 10760.4528135
Parameter values: [1.4135317426129851e-11]
Function value: 10760.452813546672
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.413531742612985e-11])
fk: 10760.452813576274
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4135e-11] fk: 10760.4528135
Parameter values: [7.0686553568655058e-12]
Function value: 10760.452813546672
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [7.0686553568655058e-12]
Function value: 10760.452813561475
Iterations: 8
Function calls: 29
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:48@N', the
optimised chi-squared value is lower than the current value (10760.4528136 <
None).
Fitting to spin '#1UBQ_H_mol1:49@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 13882.376940291642
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 13882.3769403
Parameter values: [0.076926271568611218]
Function value: 13585.807217064939
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.076926271568611])
fk: 14059.187369878666
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.076926] fk: 14045.8774463
Parameter values: [8.9223529502677743e-05]
Function value: 13882.376143283405
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.922352950267774e-05])
fk: 13882.581219148527
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.9224e-05] fk: 13882.3785315
Parameter values: [5.1773324334476668e-08]
Function value: 13882.376940291113
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 5.177332433447667e-08])
fk: 13882.37705882706
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.1773e-08] fk: 13882.3769403
Parameter values: [1.5025491843768424e-11]
Function value: 13882.376940291646
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.502549184376842e-11])
fk: 13882.376940326047
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5025e-11] fk: 13882.3769403
Parameter values: [2.1805241929441474e-15]
Function value: 13882.376940291646
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.1805241929441474e-15]
Function value: 13882.376940291651
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:49@N', the
optimised chi-squared value is lower than the current value (13882.3769403 <
None).
Fitting to spin '#1UBQ_H_mol1:50@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 34693.881085712492
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 34693.8810857
Parameter values: [0.033867316861906069]
Function value: 34636.133627399904
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.033867316861906])
fk: 34917.457038447727
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.033867] fk: 34808.118744
Parameter values: [0.00011702330869022481]
Function value: 34693.87971151869
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.00011702330869])
fk: 34694.652248612554
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011702] fk: 34693.8838199
Parameter values: [2.025279315976986e-07]
Function value: 34693.881085704277
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.025279315976986e-07])
fk: 34693.882420327529
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.0253e-07] fk: 34693.8810857
Parameter values: [1.7540559869890263e-10]
Function value: 34693.881085712499
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.754055986989026e-10])
fk: 34693.881086868387
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.7541e-10] fk: 34693.8810857
Parameter values: [4.3865588094990894e-11]
Function value: 34693.881085712477
Iterations: 3
Function calls: 19
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 5 xk: array([ 4.386558809499089e-11])
fk: 34693.881086001544
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.3866e-11] fk: 34693.8810857
Parameter values: [4.3833480855749871e-11]
Function value: 34693.881085712477
Iterations: 1
Function calls: 14
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [4.3833480855749871e-11]
Function value: 34693.881086001333
Iterations: 11
Function calls: 59
Gradient calls: 17
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:50@N', the
optimised chi-squared value is lower than the current value (34693.881086 <
None).
Fitting to spin '#1UBQ_H_mol1:51@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 24771.70404712098
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 24771.7040471
Parameter values: [0.054972139028374369]
Function value: 24619.90282553036
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.054972139028374])
fk: 25018.527412346357
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.054972] fk: 24967.8397058
Parameter values: [0.00012784292990174195]
Function value: 24771.702408929734
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000127842929902])
fk: 24772.276423915646
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012784] fk: 24771.7073121
Parameter values: [1.4882849463715214e-07]
Function value: 24771.704047116546
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.488284946371521e-07])
fk: 24771.704713449657
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4883e-07] fk: 24771.7040471
Parameter values: [8.6679885554340163e-11]
Function value: 24771.704047120984
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 8.667988555434016e-11])
fk: 24771.704047509062
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.668e-11] fk: 24771.7040471
Parameter values: [2.5249337008829341e-14]
Function value: 24771.704047120984
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.5249337008829341e-14]
Function value: 24771.704047121097
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:51@N', the
optimised chi-squared value is lower than the current value (24771.7040471 <
None).
Fitting to spin '#1UBQ_H_mol1:52@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 13907.873773058216
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 13907.8737731
Parameter values: [0.074604320757417256]
Function value: 13628.854945895864
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.074604320757417])
fk: 14096.607919686256
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.074604] fk: 14080.4844066
Parameter values: [9.7533339983002596e-05]
Function value: 13907.872820537701
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 9.753333998300260e-05])
fk: 13908.119561804227
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.7533e-05] fk: 13907.8756744
Parameter values: [6.3796403397916495e-08]
Function value: 13907.873773057398
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 6.379640339791649e-08])
fk: 13907.873933827428
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.3796e-08] fk: 13907.8737731
Parameter values: [2.0871389287044282e-11]
Function value: 13907.873773058216
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 2.087138928704428e-11])
fk: 13907.873773110812
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.0871e-11] fk: 13907.8737731
Parameter values: [3.4148508253322703e-15]
Function value: 13907.873773058212
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 3.414850825332270e-15])
fk: 13907.873773058222
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.4149e-15] fk: 13907.8737731
Parameter values: [2.5411956575557732e-15]
Function value: 13907.873773058211
Iterations: 2
Function calls: 14
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 2.541195657555773e-15])
fk: 13907.873773058218
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.5412e-15] fk: 13907.8737731
Parameter values: [2.5337510840503282e-15]
Function value: 13907.873773058211
Iterations: 1
Function calls: 12
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.5337510840503282e-15]
Function value: 13907.873773058218
Iterations: 11
Function calls: 54
Gradient calls: 18
Hessian calls: 11
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:52@N', the
optimised chi-squared value is lower than the current value (13907.8737731 <
None).
Fitting to spin '#1UBQ_H_mol1:54@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 34656.192649823795
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 34656.1926498
Parameter values: [0.030495125550053456]
Function value: 34609.349078851759
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.030495125550053])
fk: 34867.802700236622
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.030495] fk: 34748.8419812
Parameter values: [0.00011301962362024465]
Function value: 34656.191367728628
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.00011301962362])
fk: 34656.975631860107
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011302] fk: 34656.1951998
Parameter values: [2.0982286831017715e-07]
Function value: 34656.192649814977
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.098228683101771e-07])
fk: 34656.194103434565
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.0982e-07] fk: 34656.1926498
Parameter values: [1.9495084071013042e-10]
Function value: 34656.192649823803
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.949508407101304e-10])
fk: 34656.19265117438
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9495e-10] fk: 34656.1926498
Parameter values: [9.0608516063132293e-14]
Function value: 34656.192649823795
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ 9.060851606313229e-14])
fk: 34656.192649824421
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.0609e-14] fk: 34656.1926498
Parameter values: [2.1167620144176106e-17]
Function value: 34656.192649823795
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.1167620144176106e-17]
Function value: 34656.192649823795
Iterations: 7
Function calls: 20
Gradient calls: 13
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:54@N', the
optimised chi-squared value is lower than the current value (34656.1926498 <
None).
Fitting to spin '#1UBQ_H_mol1:55@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 19247.154115349695
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 19247.1541153
Parameter values: [0.064574249584944732]
Function value: 19037.855667711574
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.064574249584945])
fk: 19475.106478088084
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.064574] fk: 19443.7318833
Parameter values: [0.00012469433162991782]
Function value: 19247.152557473761
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.00012469433163])
fk: 19247.592741633176
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012469] fk: 19247.1572221
Parameter values: [1.2051013656061752e-07]
Function value: 19247.154115346784
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.205101365606175e-07])
fk: 19247.154539254698
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.2051e-07] fk: 19247.1541154
Parameter values: [5.8261325097948702e-11]
Function value: 19247.154115349691
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 5.826132509794870e-11])
fk: 19247.154115554629
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.8261e-11] fk: 19247.1541153
Parameter values: [2.9137705954587193e-11]
Function value: 19247.154115349691
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [2.9137705954587193e-11]
Function value: 19247.154115452184
Iterations: 6
Function calls: 25
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:55@N', the
optimised chi-squared value is lower than the current value (19247.1541155 <
None).
Fitting to spin '#1UBQ_H_mol1:56@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 93372.927629879196
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 93372.9276299
Parameter values: [-0.089949621647347003]
Function value: 92959.878116221735
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.089949621647347])
fk: 91655.835178023219
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.08995] fk: 94173.5182814
Parameter values: [-0.00093545308083468892]
Function value: 93372.839203015756
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000935453080835])
fk: 93354.982799891775
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00093545] fk: 93373.1017248
Parameter values: [-4.8896621232586736e-06]
Function value: 93372.92762507232
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -4.889662123258674e-06])
fk: 93372.833826533635
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.8897e-06] fk: 93372.9276394
Parameter values: [-1.2812746122520631e-08]
Function value: 93372.927629879152
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -1.281274612252063e-08])
fk: 93372.927384079245
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.2813e-08] fk: 93372.9276299
Parameter values: [-1.6809120358569018e-11]
Function value: 93372.92762987921
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -1.680912035856902e-11])
fk: 93372.92762955674
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.6809e-11] fk: 93372.9276299
Parameter values: [-8.4100765844180665e-12]
Function value: 93372.92762987921
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-8.4100765844180665e-12]
Function value: 93372.927629717873
Iterations: 8
Function calls: 23
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:56@N', the
optimised chi-squared value is lower than the current value (93372.9276297 <
None).
Fitting to spin '#1UBQ_H_mol1:57@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 46779.808432721002
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 46779.8084327
Parameter values: [0.015516617671579686]
Function value: 46767.662754411824
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.01551661767158])
fk: 46910.790659929327
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.015517] fk: 46803.777568
Parameter values: [6.8913271343791493e-05]
Function value: 46779.807955698518
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 6.891327134379149e-05])
fk: 46780.389683419664
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.8913e-05] fk: 46779.8093804
Parameter values: [1.5337132058584804e-07]
Function value: 46779.80843271628
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.533713205858480e-07])
fk: 46779.809726330503
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5337e-07] fk: 46779.8084327
Parameter values: [1.7085944874272951e-10]
Function value: 46779.808432720987
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.708594487427295e-10])
fk: 46779.8084341621
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.7086e-10] fk: 46779.8084327
Parameter values: [8.5477173728444834e-11]
Function value: 46779.80843272098
Iterations: 2
Function calls: 25
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 8.547717372844483e-11])
fk: 46779.80843344194
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.5477e-11] fk: 46779.8084327
Parameter values: [8.5477158451032636e-11]
Function value: 46779.80843272098
Iterations: 1
Function calls: 26
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [8.5477158451032636e-11]
Function value: 46779.80843344194
Iterations: 7
Function calls: 63
Gradient calls: 13
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:57@N', the
optimised chi-squared value is lower than the current value (46779.8084334 <
None).
Fitting to spin '#1UBQ_H_mol1:58@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 11364.039435651424
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 11364.0394357
Parameter values: [0.090314588347178079]
Function value: 10955.792152585489
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.090314588347178])
fk: 11451.101792641259
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.090315] fk: 11448.7566127
Parameter values: [4.5489065239588157e-05]
Function value: 11364.039228621645
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.548906523958816e-05])
fk: 11364.083079728394
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.5489e-05] fk: 11364.0398494
Parameter values: [1.1458704180342561e-08]
Function value: 11364.039435651397
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.145870418034256e-08])
fk: 11364.039446645349
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.1459e-08] fk: 11364.0394357
Parameter values: [1.4434065932930829e-12]
Function value: 11364.039435651424
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.443406593293083e-12])
fk: 11364.039435652809
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.4434e-12] fk: 11364.0394357
Parameter values: [9.0905938866565118e-17]
Function value: 11364.039435651424
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [9.0905938866565118e-17]
Function value: 11364.039435651424
Iterations: 8
Function calls: 37
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:58@N', the
optimised chi-squared value is lower than the current value (11364.0394357 <
None).
Fitting to spin '#1UBQ_H_mol1:59@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 58140.427974508078
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 58140.4279745
Parameter values: [-0.01161568894333221]
Function value: 58133.602583157815
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.011615688943332])
fk: 58010.699482243079
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.011616] fk: 58153.8412176
Parameter values: [-6.7768615000685095e-05]
Function value: 58140.427512554423
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ -6.776861500068510e-05])
fk: 58139.670649230698
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.7769e-05] fk: 58140.4288903
Parameter values: [-1.9826725296619066e-07]
Function value: 58140.427974500191
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -1.982672529661907e-07])
fk: 58140.425758831465
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.9827e-07] fk: 58140.4279745
Parameter values: [-2.9045518240350974e-10]
Function value: 58140.427974508064
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -2.904551824035097e-10])
fk: 58140.427971262172
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -2.9046e-10] fk: 58140.4279745
Parameter values: [-2.5417489836486909e-10]
Function value: 58140.427974508064
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-2.5417489836486909e-10]
Function value: 58140.42797166761
Iterations: 6
Function calls: 20
Gradient calls: 11
Hessian calls: 6
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:59@N', the
optimised chi-squared value is lower than the current value (58140.4279717 <
None).
Fitting to spin '#1UBQ_H_mol1:60@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 134805.76767458854
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 134805.767675
Parameter values: [-0.16612134950030846]
Function value: 133385.96656888741
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.166121349500308])
fk: 130344.93793589417
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.16612] fk: 137525.411983
Parameter values: [-0.0023726547994505631]
Function value: 134805.19656859591
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.002372654799451])
fk: 134741.49220980337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0023727] fk: 134806.885416
Parameter values: [-1.7065783620894004e-05]
Function value: 134805.76761591836
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -1.706578362089400e-05])
fk: 134805.30530249074
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.7066e-05] fk: 134805.767791
Parameter values: [-6.1596013662894137e-08]
Function value: 134805.76767458703
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ -6.159601366289414e-08])
fk: 134805.76600573439
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -6.1596e-08] fk: 134805.767675
Parameter values: [-1.1136108268643589e-10]
Function value: 134805.76767458851
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -1.113610826864359e-10])
fk: 134805.76767157135
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.1136e-10] fk: 134805.767675
Parameter values: [-5.5730920189101707e-11]
Function value: 134805.76767458851
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-5.5730920189101707e-11]
Function value: 134805.76767307858
Iterations: 7
Function calls: 21
Gradient calls: 13
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:60@N', the
optimised chi-squared value is lower than the current value (134805.767673 <
None).
Fitting to spin '#1UBQ_H_mol1:61@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 38168.477198869463
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 38168.4771989
Parameter values: [0.026511991171959345]
Function value: 38133.060447650161
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.026511991171959])
fk: 38363.036075574651
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.026512] fk: 38238.493299
Parameter values: [0.00010237454628605341]
Function value: 38168.476146751986
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([ 0.000102374546286])
fk: 38169.227428853337
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00010237] fk: 38168.4792909
Parameter values: [1.9803910281292062e-07]
Function value: 38168.477198861598
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.980391028129206e-07])
fk: 38168.478650148856
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9804e-07] fk: 38168.4771989
Parameter values: [1.9173446079002008e-10]
Function value: 38168.477198869463
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.917344607900201e-10])
fk: 38168.477200274538
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9173e-10] fk: 38168.4771989
Parameter values: [9.286052090809996e-14]
Function value: 38168.477198869456
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 9.286052090809996e-14])
fk: 38168.47719887014
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.2861e-14] fk: 38168.4771989
Parameter values: [4.6441494151989349e-14]
Function value: 38168.477198869456
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [4.6441494151989349e-14]
Function value: 38168.477198869798
Iterations: 8
Function calls: 23
Gradient calls: 14
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:61@N', the
optimised chi-squared value is lower than the current value (38168.4771989 <
None).
Fitting to spin '#1UBQ_H_mol1:62@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 23523.745389202821
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 23523.7453892
Parameter values: [0.061112556008381475]
Function value: 23336.303187451627
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.061112556008381])
fk: 23760.691522441564
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.061113] fk: 23722.8856899
Parameter values: [0.00011513974944761876]
Function value: 23523.744060984191
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000115139749448])
fk: 23524.190484323783
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00011514] fk: 23523.7480381
Parameter values: [1.0856739753488723e-07]
Function value: 23523.745389200456
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.085673975348872e-07])
fk: 23523.745808888874
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.0857e-07] fk: 23523.7453892
Parameter values: [5.120924590733939e-11]
Function value: 23523.745389202828
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 5.120924590733939e-11])
fk: 23523.745389400785
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 5.1209e-11] fk: 23523.7453892
Parameter values: [1.208071525403244e-14]
Function value: 23523.745389202824
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.208071525403244e-14])
fk: 23523.745389202872
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.2081e-14] fk: 23523.7453892
Parameter values: [1.0664442715141431e-18]
Function value: 23523.745389202821
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 1.066444271514143e-18])
fk: 23523.745389202821
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.0664e-18] fk: 23523.7453892
Parameter values: [6.930344355706609e-22]
Function value: 23523.745389202821
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.930344355706609e-22]
Function value: 23523.745389202821
Iterations: 12
Function calls: 38
Gradient calls: 19
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:62@N', the
optimised chi-squared value is lower than the current value (23523.7453892 <
None).
Fitting to spin '#1UBQ_H_mol1:63@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 69675.437458435248
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 69675.4374584
Parameter values: [-0.0385571033177479]
Function value: 69599.994311444767
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([-0.038557103317748])
fk: 69140.090767454516
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.038557] fk: 69822.9918439
Parameter values: [-0.00028591370907431884]
Function value: 69675.429222699648
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000285913709074])
fk: 69671.459510501925
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00028591] fk: 69675.4537467
Parameter values: [-1.0640175112979692e-06]
Function value: 69675.437458207991
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -1.064017511297969e-06])
fk: 69675.422654419701
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.064e-06] fk: 69675.4374589
Parameter values: [-1.9835421498200061e-09]
Function value: 69675.437458435234
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -1.983542149820006e-09])
fk: 69675.437430837585
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.9835e-09] fk: 69675.4374584
Parameter values: [-1.850586738122553e-12]
Function value: 69675.437458435234
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
Parameter values: [-1.850586738122553e-12]
Function value: 69675.437458409491
Iterations: 8
Function calls: 21
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:63@N', the
optimised chi-squared value is lower than the current value (69675.4374584 <
None).
Fitting to spin '#1UBQ_H_mol1:64@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 73515.146271587801
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 73515.1462716
Parameter values: [-0.034454441429934285]
Function value: 73454.930989311615
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.034454441429934])
fk: 73051.031148299837
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.034454] fk: 73632.9972694
Parameter values: [-0.00024776839922770189]
Function value: 73515.140088203974
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000247768399228])
fk: 73511.802593113796
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.00024777] fk: 73515.158505
Parameter values: [-8.9408947317629961e-07]
Function value: 73515.146271427395
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -8.940894731762996e-07])
fk: 73515.134205532013
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -8.9409e-07] fk: 73515.1462719
Parameter values: [-1.6161078921939862e-09]
Function value: 73515.146271587801
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ -1.616107892193986e-09])
fk: 73515.146249777856
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.6161e-09] fk: 73515.1462716
Parameter values: [-1.2124463982385073e-09]
Function value: 73515.146271587815
Iterations: 1
Function calls: 5
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 5 xk: array([ -1.212446398238507e-09])
fk: 73515.146255225423
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.2124e-09] fk: 73515.1462716
Parameter values: [6.0521759425466854e-10]
Function value: 73515.14627158783
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 6 xk: array([ 6.052175942546685e-10])
fk: 73515.146279755456
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.0522e-10] fk: 73515.1462716
Parameter values: [2.270421985217096e-10]
Function value: 73515.146271587815
Iterations: 2
Function calls: 8
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 7 xk: array([ 2.270421985217096e-10])
fk: 73515.146274651837
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.2704e-10] fk: 73515.1462716
Parameter values: [5.6801216969293839e-11]
Function value: 73515.146271587815
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [5.6801216969293839e-11]
Function value: 73515.146272354366
Iterations: 10
Function calls: 34
Gradient calls: 18
Hessian calls: 10
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:64@N', the
optimised chi-squared value is lower than the current value (73515.1462724 <
None).
Fitting to spin '#1UBQ_H_mol1:65@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 30221.280148914542
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 30221.2801489
Parameter values: [0.048765301185657597]
Function value: 30101.73585110635
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.048765301185658])
fk: 30470.48613297653
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.048765] fk: 30404.8612739
Parameter values: [0.00013120837927960496]
Function value: 30221.278422706113
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.00013120837928])
fk: 30221.948943321662
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013121] fk: 30221.2835874
Parameter values: [1.7675303805588199e-07]
Function value: 30221.280148908285
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.767530380558820e-07])
fk: 30221.281049852605
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.7675e-07] fk: 30221.2801489
Parameter values: [1.1913375657184149e-10]
Function value: 30221.280148914535
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.191337565718415e-10])
fk: 30221.280149521779
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.1913e-10] fk: 30221.2801489
Parameter values: [4.0162910538048332e-14]
Function value: 30221.280148914531
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 4.016291053804833e-14])
fk: 30221.280148914735
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.0163e-14] fk: 30221.2801489
Parameter values: [1.9771072365251494e-14]
Function value: 30221.280148914528
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 6 xk: array([ 1.977107236525149e-14])
fk: 30221.28014891463
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9771e-14] fk: 30221.2801489
Parameter values: [1.6064501171393127e-14]
Function value: 30221.280148914528
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.6064501171393127e-14]
Function value: 30221.280148914611
Iterations: 12
Function calls: 48
Gradient calls: 19
Hessian calls: 12
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:65@N', the
optimised chi-squared value is lower than the current value (30221.2801489 <
None).
Fitting to spin '#1UBQ_H_mol1:66@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 31667.067778758421
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 31667.0677788
Parameter values: [0.037972061108019275]
Function value: 31594.505455806284
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.037972061108019])
fk: 31902.132195646918
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.037972] fk: 31805.9455656
Parameter values: [0.00012296795969068963]
Function value: 31667.066261733809
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000122967959691])
fk: 31667.827494530837
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00012297] fk: 31667.0707981
Parameter values: [1.994314022151823e-07]
Function value: 31667.067778750457
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.994314022151823e-07])
fk: 31667.069010869651
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.9943e-07] fk: 31667.0677788
Parameter values: [1.6185176386046174e-10]
Function value: 31667.067778758417
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.618517638604617e-10])
fk: 31667.067779758356
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6185e-10] fk: 31667.0677788
Parameter values: [1.4162850630862609e-10]
Function value: 31667.067778758417
Iterations: 1
Function calls: 6
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.4162850630862609e-10]
Function value: 31667.067779633417
Iterations: 8
Function calls: 31
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:66@N', the
optimised chi-squared value is lower than the current value (31667.0677796 <
None).
Fitting to spin '#1UBQ_H_mol1:67@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 18861.920342601159
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 18861.9203426
Parameter values: [0.061565160298898025]
Function value: 18671.630844544427
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([ 0.061565160298898])
fk: 19097.768999401957
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.061565] fk: 19060.8380768
Parameter values: [0.00012579585948336962]
Function value: 18861.918756901279
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000125795859483])
fk: 18862.400668810882
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.0001258] fk: 18861.9235043
Parameter values: [1.2865053782988621e-07]
Function value: 18861.920342597849
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.286505378298862e-07])
fk: 18861.920833824075
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.2865e-07] fk: 18861.9203426
Parameter values: [6.5818654612764745e-11]
Function value: 18861.920342601159
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 6.581865461276474e-11])
fk: 18861.920342852474
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.5819e-11] fk: 18861.9203426
Parameter values: [1.6841391586017367e-14]
Function value: 18861.920342601152
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ 1.684139158601737e-14])
fk: 18861.920342601217
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.6841e-14] fk: 18861.9203426
Parameter values: [1.6709834780140178e-14]
Function value: 18861.920342601152
Iterations: 1
Function calls: 10
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.6709834780140178e-14]
Function value: 18861.920342601217
Iterations: 9
Function calls: 38
Gradient calls: 15
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:67@N', the
optimised chi-squared value is lower than the current value (18861.9203426 <
None).
Fitting to spin '#1UBQ_H_mol1:68@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 103952.95881971213
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 103952.95882
Parameter values: [-0.090050528289041365]
Function value: 103539.3139368751
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 1 xk: array([-0.090050528289041])
fk: 102233.35377172791
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.090051] fk: 104755.678584
Parameter values: [-0.00090039566652502789]
Function value: 103952.87692967584
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 2 xk: array([-0.000900395666525])
fk: 103935.68379123099
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -0.0009004] fk: 103953.120143
Parameter values: [-4.5240478030038507e-06]
Function value: 103952.95881559806
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ -4.524047803003851e-06])
fk: 103952.87201705055
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -4.524e-06] fk: 103952.958828
Parameter values: [-1.139418877345045e-08]
Function value: 103952.95881971209
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ -1.139418877345045e-08])
fk: 103952.9586010924
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.1394e-08] fk: 103952.95882
Parameter values: [-1.4366693684354689e-11]
Function value: 103952.95881971215
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 5 xk: array([ -1.436669368435469e-11])
fk: 103952.95881943649
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -1.4367e-11] fk: 103952.95882
Parameter values: [-9.0635085711832715e-15]
Function value: 103952.95881971213
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 6 xk: array([ -9.063508571183272e-15])
fk: 103952.95881971196
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ -9.0635e-15] fk: 103952.95882
Parameter values: [-2.6851905473205003e-18]
Function value: 103952.95881971213
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [-2.6851905473205003e-18]
Function value: 103952.95881971213
Iterations: 8
Function calls: 23
Gradient calls: 15
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:68@N', the
optimised chi-squared value is lower than the current value (103952.95882 <
None).
Fitting to spin '#1UBQ_H_mol1:69@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 11806.146546342896
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 11806.1465463
Parameter values: [0.083651018229731061]
Function value: 11455.686051728248
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.083651018229731])
fk: 11942.321591482018
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.083651] fk: 11935.6393614
Parameter values: [6.9976672138815331e-05]
Function value: 11806.146056259458
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 6.997667213881533e-05])
fk: 11806.259971319709
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.9977e-05] fk: 11806.1475253
Parameter values: [2.9281075948915701e-08]
Function value: 11806.146546342721
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 2.928107594891570e-08])
fk: 11806.146593804329
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 2.9281e-08] fk: 11806.1465463
Parameter values: [6.1274770089932505e-12]
Function value: 11806.146546342894
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 6.127477008993251e-12])
fk: 11806.146546352826
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 6.1275e-12] fk: 11806.1465463
Parameter values: [6.4122725762245613e-16]
Function value: 11806.146546342894
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.4122725762245613e-16]
Function value: 11806.146546342896
Iterations: 8
Function calls: 28
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:69@N', the
optimised chi-squared value is lower than the current value (11806.1465463 <
None).
Fitting to spin '#1UBQ_H_mol1:70@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 28732.672405598099
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 28732.6724056
Parameter values: [0.048891519730188085]
Function value: 28612.475599748344
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.048891519730188])
fk: 28981.871761973856
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.048892] fk: 28916.5698431
Parameter values: [0.0001382355167343606]
Function value: 28732.670489274096
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 0.000138235516734])
fk: 28733.375079086247
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.00013824] fk: 28732.676222
Parameter values: [1.9569969230659695e-07]
Function value: 28732.672405590427
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.956996923065969e-07])
fk: 28732.673400363627
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.957e-07] fk: 28732.6724056
Parameter values: [1.3862391772410123e-10]
Function value: 28732.672405598099
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.386239177241012e-10])
fk: 28732.672406302743
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.3862e-10] fk: 28732.6724056
Parameter values: [6.9336516153095203e-11]
Function value: 28732.672405598099
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.9336516153095203e-11]
Function value: 28732.672405950547
Iterations: 7
Function calls: 27
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:70@N', the
optimised chi-squared value is lower than the current value (28732.672406 <
None).
Fitting to spin '#1UBQ_H_mol1:71@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 7082.4673916693573
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 7082.46739167
Parameter values: [0.091068353230409696]
Function value: 6667.4146880917679
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.09106835323041])
fk: 7163.4259723909308
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.091068] fk: 7161.43161454
Parameter values: [4.1757768539085142e-05]
Function value: 7082.4672172182427
Iterations: 3
Function calls: 23
Gradient calls: 4
Hessian calls: 3
Warning: None
k: 2 xk: array([ 4.175776853908514e-05])
fk: 7082.5043394109671
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.1758e-05] fk: 7082.46774033
Parameter values: [9.5758352757833293e-09]
Function value: 7082.46739166934
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.575835275783329e-09])
fk: 7082.4674001421463
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.5758e-09] fk: 7082.46739167
Parameter values: [1.0980848625287539e-12]
Function value: 7082.4673916693573
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 1.098084862528754e-12])
fk: 7082.4673916703287
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.0981e-12] fk: 7082.46739167
Parameter values: [6.2932070852738958e-17]
Function value: 7082.4673916693573
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [6.2932070852738958e-17]
Function value: 7082.4673916693573
Iterations: 9
Function calls: 39
Gradient calls: 14
Hessian calls: 9
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:71@N', the
optimised chi-squared value is lower than the current value (7082.46739167 <
None).
Fitting to spin '#1UBQ_H_mol1:72@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 14487.656119301671
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 14487.6561193
Parameter values: [0.081059057437684837]
Function value: 14158.51745048221
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.081059057437685])
fk: 14640.579485224764
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.081059] fk: 14631.6105026
Parameter values: [7.5199882294770199e-05]
Function value: 14487.655553274333
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 7.519988229477020e-05])
fk: 14487.797423437227
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.52e-05] fk: 14487.6572498
Parameter values: [3.4898300226352246e-08]
Function value: 14487.656119301426
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.489830022635225e-08])
fk: 14487.656184876983
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.4898e-08] fk: 14487.6561193
Parameter values: [8.0995737469751662e-12]
Function value: 14487.656119301673
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 8.099573746975166e-12])
fk: 14487.656119316893
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.0996e-12] fk: 14487.6561193
Parameter values: [4.0502569080944191e-12]
Function value: 14487.656119301673
Iterations: 1
Function calls: 4
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [4.0502569080944191e-12]
Function value: 14487.656119309284
Iterations: 8
Function calls: 29
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:72@N', the
optimised chi-squared value is lower than the current value (14487.6561193 <
None).
Fitting to spin '#1UBQ_H_mol1:73@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 31145.536170070463
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 31145.5361701
Parameter values: [0.078148209812104893]
Function value: 30839.605760849936
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.078148209812105])
fk: 31315.730724129149
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.078148] fk: 31303.7932058
Parameter values: [7.3288531494028822e-05]
Function value: 31145.535632445386
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 7.328853149402882e-05])
fk: 31145.695243885839
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.3289e-05] fk: 31145.5372438
Parameter values: [3.4381648933464576e-08]
Function value: 31145.536170070227
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 3.438164893346458e-08])
fk: 31145.536244696093
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.4382e-08] fk: 31145.5361701
Parameter values: [8.0665768052208723e-12]
Function value: 31145.53617007046
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 8.066576805220872e-12])
fk: 31145.536170087969
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.0666e-12] fk: 31145.5361701
Parameter values: [9.4639004056796563e-16]
Function value: 31145.53617007046
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [9.4639004056796563e-16]
Function value: 31145.536170070463
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:73@N', the
optimised chi-squared value is lower than the current value (31145.5361701 <
None).
Fitting to spin '#1UBQ_H_mol1:74@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 34838.352705323967
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 34838.3527053
Parameter values: [0.087137390340192328]
Function value: 34458.306134897226
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.087137390340192])
fk: 34950.033798534198
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.087137] fk: 34945.8976304
Parameter values: [4.5918256264973478e-05]
Function value: 34838.352494364168
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 4.591825626497348e-05])
fk: 34838.411346376204
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.5918e-05] fk: 34838.3531269
Parameter values: [1.2101819579229283e-08]
Function value: 34838.352705323938
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 1.210181957922928e-08])
fk: 34838.352720778865
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.2102e-08] fk: 34838.3527053
Parameter values: [1.5949354143156952e-12]
Function value: 34838.352705323967
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 4 xk: array([ 1.594935414315695e-12])
fk: 34838.352705326004
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 1.5949e-12] fk: 34838.3527053
Parameter values: [1.0513818092080923e-16]
Function value: 34838.352705323967
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.0513818092080923e-16]
Function value: 34838.352705323967
Iterations: 7
Function calls: 26
Gradient calls: 12
Hessian calls: 7
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:74@N', the
optimised chi-squared value is lower than the current value (34838.3527053 <
None).
Fitting to spin '#1UBQ_H_mol1:75@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 48787.60976603139
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 48787.609766
Parameter values: [0.089392147502415253]
Function value: 48387.736813751566
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.089392147502415])
fk: 48882.11048702104
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.089392] fk: 48879.2973237
Parameter values: [3.6358705422030041e-05]
Function value: 48787.609633782049
Iterations: 2
Function calls: 12
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 3.635870542203004e-05])
fk: 48787.648070364921
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 3.6359e-05] fk: 48787.6100304
Parameter values: [7.3956404030229217e-09]
Function value: 48787.609766031383
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 7.395640403022922e-09])
fk: 48787.609773822776
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.3956e-09] fk: 48787.609766
Parameter values: [7.5224173022663796e-13]
Function value: 48787.60976603139
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 7.522417302266380e-13])
fk: 48787.609766032183
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 7.5224e-13] fk: 48787.609766
Parameter values: [3.8200145557775623e-17]
Function value: 48787.60976603139
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [3.8200145557775623e-17]
Function value: 48787.60976603139
Iterations: 8
Function calls: 28
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:75@N', the
optimised chi-squared value is lower than the current value (48787.609766 <
None).
Fitting to spin '#1UBQ_H_mol1:76@N'
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Method of Multipliers
~~~~~~~~~~~~~~~~~~~~~
k: 0 xk: array([ 0.])
fk: 155028.44578782615
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0] fk: 155028.445788
Parameter values: [0.041144390076256601]
Function value: 154943.44626595682
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 1 xk: array([ 0.041144390076257])
fk: 155270.24712498204
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 0.041144] fk: 155183.647554
Parameter values: [8.6459183900513409e-05]
Function value: 155028.44503873299
Iterations: 2
Function calls: 13
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 2 xk: array([ 8.645918390051341e-05])
fk: 155028.95315201415
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 8.6459e-05] fk: 155028.447281
Parameter values: [9.0936489290406055e-08]
Function value: 155028.44578782449
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
k: 3 xk: array([ 9.093648929040605e-08])
fk: 155028.44632146263
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 9.0936e-08] fk: 155028.445788
Parameter values: [4.7847989466791969e-11]
Function value: 155028.44578782615
Iterations: 2
Function calls: 5
Gradient calls: 3
Hessian calls: 2
Warning: None
k: 4 xk: array([ 4.784798946679197e-11])
fk: 155028.44578810694
Entering sub-algorithm.
Newton minimisation
~~~~~~~~~~~~~~~~~~~
Line search: Backtracking line search.
Hessian modification: The Gill, Murray, and Wright modified Cholesky
algorithm.
k: 0 xk: [ 4.7848e-11] fk: 155028.445788
Parameter values: [1.2591529237398408e-14]
Function value: 155028.44578782615
Iterations: 1
Function calls: 3
Gradient calls: 2
Hessian calls: 1
Warning: None
Parameter values: [1.2591529237398408e-14]
Function value: 155028.44578782623
Iterations: 8
Function calls: 29
Gradient calls: 13
Hessian calls: 8
Warning: None
Storing the optimisation results for the spin '#1UBQ_H_mol1:76@N', the
optimised chi-squared value is lower than the current value (155028.445788 <
None).
relax> results.write(file='results', dir='pipe_name', compress_type=1,
force=True)
Opening the file 'm9\\results.bz2' for writing.
relax> state.save(state='save', dir=None, compress_type=1, force=True)
Opening the file 'save.bz2' for writing.
Attachment:
results.bz2
Description: BZip2 compressed data