nwout file for Id=44101 bylaska@archive.emsl.pnl.gov:chemdb2/10/19/nwchemarrows.out-552609-2017-9-7-11:38:35 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 76940 ######################## # # NWChemJobId: 59b1771649db98c41c4b6f87 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Sep 7 09:42:44 2017 # - adding tag osmiles:CO:osmiles to input deck. # # - pubchem_synonyms = ['methanol', 'methyl alcohol', 'wood alcohol', 'carbinol', 'Wood spirit', 'Wood naphtha', 'Methylol', 'Methyl hydroxide', 'Pyroxylic spirit', '67-56-1', 'Colonial Spirit', 'Columbian Spirit', 'Monohydroxymethane', 'Methylalkohol', # # - queue_number = 76940 # - mformula = C1H4O1 # - name = CO # - smiles = CO # - csmiles = CO # - InChI = InChI=1S/CH4O/c1-2/h2H,1H3 # - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N # - pubchem_cid = 887 # - pubchem_smiles = CO # - pubchem_iupac = methanol # - pubchem_synonym0 = methanol # - theory = pspw # - pspw4 = True # - paw = False # - xc = lda # - basis = default # - basisHZ = default # - theory_property = pspw # - property_pspw4 = True # - property_paw = False # - xc_property = lda # - basis_property = default # - basisHZ_property = default # - type = ovb # - solvation_type = # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # O ___________ H # # # # # # / # / # / # / # / # / # | # / # / # / # / # H ____________________ # |\__ # | \__ # | \_ # | \__ # | \__ # | \__ # | # | # | # | H # | # | # | # # # # # # H # # # # # title "swnc: ovb theory=pspw xc=lda formula=C1H4O1 charge=0 mult=1 machinejob:Shirky " #vtag= osmiles:CO:osmiles echo start pspw-lda-C1H4O1-76940 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -0.665651 0.026359 -0.020101 O 0.758045 0.049341 -0.037647 H -1.065589 0.174899 0.986879 H -1.065604 -0.905527 -0.429553 H -0.999119 0.849343 -0.647853 H 1.087266 -0.667661 0.509307 end nwpw cutoff 50.0 mult 1 xc vosko lmbfgs end nwpw simulation_cell fcc 38.0 boundary_conditions aperiodic end end driver; maxiter 50; clear; end task pspw optimize ignore task pspw freq numerical ### Generating HOMO and LUMO Gaussian cube files ### nwpw virtual 8 dplot orbital 1 homo-restricted.cube density total density.cube end end task pspw energy ignore task pspw pspw_dplot nwpw dplot vectors pspw-lda-C1H4O1-76940.emovecs orbital 1 lumo-restricted.cube end end task pspw pspw_dplot ######################### END NWCHEM INPUT DECK - NWJOB 76940 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow6 program = /home/bylaska/bin/nwchem date = Thu Sep 7 10:22:02 2017 compiled = Thu_Mar_02_15:15:38_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29081 ga revision = 10752 input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = pspw-lda-C1H4O1-76940. data base = /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovb theory=pspw xc=lda formula=C1H4O1 charge=0 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.66717367 0.02614033 -0.01993422 2 O 8.0000 0.75652233 0.04912233 -0.03748022 3 H 1.0000 -1.06711167 0.17468033 0.98704578 4 H 1.0000 -1.06712667 -0.90574567 -0.42938622 5 H 1.0000 -1.00064167 0.84912433 -0.64768622 6 H 1.0000 1.08574333 -0.66787967 0.50947378 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.2567129953 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.42399 2 Stretch 1 3 1.09363 3 Stretch 1 4 1.09363 4 Stretch 1 5 1.08746 5 Stretch 2 6 0.96002 6 Bend 1 2 6 108.89211 7 Bend 2 1 3 112.01048 8 Bend 2 1 4 112.01043 9 Bend 2 1 5 106.69384 10 Bend 3 1 4 109.07037 11 Bend 3 1 5 108.45717 12 Bend 4 1 5 108.45717 13 Torsion 3 1 2 6 61.45991 14 Torsion 4 1 2 6 -61.46424 15 Torsion 5 1 2 6 179.99785 XYZ format geometry ------------------- 6 geometry C -0.66717367 0.02614033 -0.01993422 O 0.75652233 0.04912233 -0.03748022 H -1.06711167 0.17468033 0.98704578 H -1.06712667 -0.90574567 -0.42938622 H -1.00064167 0.84912433 -0.64768622 H 1.08574333 -0.66787967 0.50947378 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.69095 | 1.42399 3 H | 1 C | 2.06666 | 1.09363 4 H | 1 C | 2.06666 | 1.09363 5 H | 1 C | 2.05501 | 1.08746 6 H | 2 O | 1.81417 | 0.96002 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 112.01 2 O | 1 C | 4 H | 112.01 2 O | 1 C | 5 H | 106.69 3 H | 1 C | 4 H | 109.07 3 H | 1 C | 5 H | 108.46 4 H | 1 C | 5 H | 108.46 1 C | 2 O | 6 H | 108.89 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovb theory=pspw xc=lda formula=C1H4O1 charge=0 mult=1 machinejob:Shirky maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.66717367 0.02614033 -0.01993422 2 O 8.0000 0.75652233 0.04912233 -0.03748022 3 H 1.0000 -1.06711167 0.17468033 0.98704578 4 H 1.0000 -1.06712667 -0.90574567 -0.42938622 5 H 1.0000 -1.00064167 0.84912433 -0.64768622 6 H 1.0000 1.08574333 -0.66787967 0.50947378 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.2567129953 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:22:03 2017 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for C Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for O Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: Generating 1d pseudopotential for H Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp random planewave guess, initial psi:pspw-lda-C1H4O1-76940.movecs - spin, nalpha, nbeta: 1 7 0 input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs Warning - Gram-Schmidt being performed on psi: 7.0000000000000000 4.8798882529643279 7.0000000000000018 2.1201117470356721 number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 25.000 fft= 50x 50x 50( 34894 waves 1090 per task) wavefnc cutoff= 12.500 fft= 50x 50x 50( 14406 waves 450 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:22:09 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.2235416590E+02 -0.39313E+00 0.29227E+01 - 10 steepest descent iterations performed 20 -0.2331104158E+02 -0.62303E-02 0.45386E-01 30 -0.2332267931E+02 -0.76123E-04 0.31911E-03 40 -0.2332281101E+02 -0.64757E-06 0.20401E-05 50 -0.2332281183E+02 -0.78518E-07 0.29203E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:22:12 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2332281183E+02 ( -0.38871E+01/ion) total orbital energy: -0.6888547505E+01 ( -0.98408E+00/electron) hartree energy : 0.4366013902E+02 ( 0.62372E+01/electron) exc-corr energy : -0.6377693212E+01 ( -0.91110E+00/electron) ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion) kinetic (planewave) : 0.1544319105E+02 ( 0.22062E+01/electron) V_local (planewave) : -0.1008605489E+03 ( -0.14409E+02/electron) V_nl (planewave) : -0.4413965572E+00 ( -0.63057E-01/electron) V_Coul (planewave) : 0.8732027803E+02 ( 0.12474E+02/electron) V_xc. (planewave) : -0.8350071106E+01 ( -0.11929E+01/electron) Virial Coefficient : -0.1446057261E+01 orbital energies: -0.2223055E+00 ( -6.049eV) -0.3020142E+00 ( -8.218eV) -0.3896095E+00 ( -10.602eV) -0.3933772E+00 ( -10.704eV) -0.4702393E+00 ( -12.796eV) -0.6314309E+00 ( -17.182eV) -0.1035297E+01 ( -28.172eV) Total PSPW energy : -0.2332281183E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0060, 0.0031, -0.0027 ) spin down ( -0.0060, 0.0031, -0.0027 ) total ( -0.0060, 0.0031, -0.0027 ) ionic ( -0.0241, -0.0203, 0.0155 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.2531, -0.3274, 0.2544 ) au |mu| = 0.4858 au, 1.2346 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.518580E+01 main loop : 0.409272E+01 epilogue : 0.936821E-01 total : 0.937220E+01 cputime/step: 0.332742E-01 ( 123 evalulations, 44 linesearches) Time spent doing total step percent total time : 0.940386E+01 0.764542E-01 100.0 % i/o time : 0.358673E+01 0.291604E-01 38.1 % FFTs : 0.120675E+01 0.981099E-02 12.8 % dot products : 0.166867E+00 0.135664E-02 1.8 % geodesic : 0.235850E+00 0.191748E-02 2.5 % fmf_dgemm : 0.102150E+00 0.830485E-03 1.1 % m_diagonalize : 0.574754E-02 0.467279E-04 0.1 % exchange correlation : 0.372839E+00 0.303121E-02 4.0 % local pseudopotentials : 0.130172E-01 0.105831E-03 0.1 % non-local pseudopotentials : 0.159773E+00 0.129897E-02 1.7 % structure factors : 0.704698E-02 0.572925E-04 0.1 % phase factors : 0.238409E-04 0.193828E-06 0.0 % masking and packing : 0.411486E+00 0.334542E-02 4.4 % queue fft : 0.119663E+01 0.972867E-02 12.7 % queue fft (serial) : 0.302295E+00 0.245768E-02 3.2 % queue fft (message passing): 0.879841E+00 0.715318E-02 9.4 % non-local psp FFM : 0.827418E-01 0.672698E-03 0.9 % non-local psp FMF : 0.641987E-01 0.521941E-03 0.7 % non-local psp FFM A : 0.336737E-02 0.273770E-04 0.0 % non-local psp FFM B : 0.179107E-01 0.145616E-03 0.2 % >>> JOB COMPLETED AT Thu Sep 7 10:22:13 2017 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:22:13 2017 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp pseudopotential is not correctly formatted:O.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid nfft : 50 50 50 ngrid: 72 72 72 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-lda-C1H4O1-76940.movecs new_filename: pspw-lda-C1H4O1-76940.movecs converting : 50x 50x 50 --> 72x 72x 72 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 50.000 fft= 72x 72x 72( 101771 waves 3180 per task) wavefnc cutoff= 25.000 fft= 72x 72x 72( 40966 waves 1280 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:22:38 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2392467385E+02 -0.25483E-03 0.68095E-01 20 -0.2392518986E+02 -0.54344E-05 0.26432E-04 30 -0.2392520162E+02 -0.10948E-06 0.14165E-06 40 -0.2392520170E+02 -0.71493E-07 0.86670E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:22:44 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2392520170E+02 ( -0.39875E+01/ion) total orbital energy: -0.6666431428E+01 ( -0.95235E+00/electron) hartree energy : 0.4453095607E+02 ( 0.63616E+01/electron) exc-corr energy : -0.6521784463E+01 ( -0.93168E+00/electron) ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion) kinetic (planewave) : 0.1725298534E+02 ( 0.24647E+01/electron) V_local (planewave) : -0.1029227793E+03 ( -0.14703E+02/electron) V_nl (planewave) : -0.1518076162E+01 ( -0.21687E+00/electron) V_Coul (planewave) : 0.8906191214E+02 ( 0.12723E+02/electron) V_xc. (planewave) : -0.8540473464E+01 ( -0.12201E+01/electron) Virial Coefficient : -0.1386392922E+01 orbital energies: -0.2345548E+00 ( -6.383eV) -0.2962416E+00 ( -8.061eV) -0.3857598E+00 ( -10.497eV) -0.3953677E+00 ( -10.759eV) -0.4651433E+00 ( -12.657eV) -0.6199585E+00 ( -16.870eV) -0.9361900E+00 ( -25.475eV) Total PSPW energy : -0.2392520170E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0009, 0.0101, -0.0077 ) spin down ( 0.0009, 0.0101, -0.0077 ) total ( 0.0009, 0.0101, -0.0077 ) ionic ( -0.0241, -0.0203, 0.0155 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3502, -0.4264, 0.3252 ) au |mu| = 0.6405 au, 1.6279 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.255676E+02 main loop : 0.562837E+01 epilogue : 0.206158E+00 total : 0.314021E+02 cputime/step: 0.792728E-01 ( 71 evalulations, 31 linesearches) Time spent doing total step percent total time : 0.314353E+02 0.442750E+00 100.0 % i/o time : 0.851566E+01 0.119939E+00 27.1 % FFTs : 0.221421E+01 0.311861E-01 7.0 % dot products : 0.175823E+00 0.247638E-02 0.6 % geodesic : 0.300628E+00 0.423419E-02 1.0 % fmf_dgemm : 0.210793E+00 0.296891E-02 0.7 % m_diagonalize : 0.391744E-02 0.551752E-04 0.0 % exchange correlation : 0.629603E+00 0.886765E-02 2.0 % local pseudopotentials : 0.370243E-01 0.521468E-03 0.1 % non-local pseudopotentials : 0.281710E+00 0.396775E-02 0.9 % structure factors : 0.103766E-01 0.146150E-03 0.0 % phase factors : 0.309944E-04 0.436541E-06 0.0 % masking and packing : 0.409981E+00 0.577438E-02 1.3 % queue fft : 0.163517E+01 0.230306E-01 5.2 % queue fft (serial) : 0.533697E+00 0.751685E-02 1.7 % queue fft (message passing): 0.107872E+01 0.151933E-01 3.4 % non-local psp FFM : 0.137919E+00 0.194252E-02 0.4 % non-local psp FMF : 0.130239E+00 0.183435E-02 0.4 % non-local psp FFM A : 0.476352E-02 0.670918E-04 0.0 % non-local psp FFM B : 0.232012E-01 0.326778E-03 0.1 % >>> JOB COMPLETED AT Thu Sep 7 10:22:44 2017 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:22:44 2017 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp pseudopotential is not correctly formatted:O.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid nfft : 72 72 72 ngrid: 90 90 90 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-lda-C1H4O1-76940.movecs new_filename: pspw-lda-C1H4O1-76940.movecs converting : 72x 72x 72 --> 90x 90x 90 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 75.000 fft= 90x 90x 90( 192337 waves 6010 per task) wavefnc cutoff= 37.500 fft= 90x 90x 90( 75079 waves 2346 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:23:19 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2394808319E+02 -0.74995E-06 0.36657E-03 20 -0.2394808454E+02 -0.74268E-07 0.55030E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:23:24 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2394808454E+02 ( -0.39913E+01/ion) total orbital energy: -0.6661864848E+01 ( -0.95169E+00/electron) hartree energy : 0.4455994206E+02 ( 0.63657E+01/electron) exc-corr energy : -0.6526576076E+01 ( -0.93237E+00/electron) ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion) kinetic (planewave) : 0.1732790866E+02 ( 0.24754E+01/electron) V_local (planewave) : -0.1029950946E+03 ( -0.14714E+02/electron) V_nl (planewave) : -0.1567761421E+01 ( -0.22397E+00/electron) V_Coul (planewave) : 0.8911988412E+02 ( 0.12731E+02/electron) V_xc. (planewave) : -0.8546801641E+01 ( -0.12210E+01/electron) Virial Coefficient : -0.1384458677E+01 orbital energies: -0.2351605E+00 ( -6.399eV) -0.2960969E+00 ( -8.057eV) -0.3858971E+00 ( -10.501eV) -0.3956641E+00 ( -10.767eV) -0.4650966E+00 ( -12.656eV) -0.6193988E+00 ( -16.855eV) -0.9336184E+00 ( -25.405eV) Total PSPW energy : -0.2394808454E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0010, 0.0102, -0.0078 ) spin down ( 0.0010, 0.0102, -0.0078 ) total ( 0.0010, 0.0102, -0.0078 ) ionic ( -0.0241, -0.0203, 0.0155 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3523, -0.4276, 0.3263 ) au |mu| = 0.6430 au, 1.6342 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.348884E+02 main loop : 0.542730E+01 epilogue : 0.347336E+00 total : 0.406630E+02 cputime/step: 0.146684E+00 ( 37 evalulations, 16 linesearches) Time spent doing total step percent total time : 0.406965E+02 0.109990E+01 100.0 % i/o time : 0.162324E+02 0.438714E+00 39.9 % FFTs : 0.240736E+01 0.650637E-01 5.9 % dot products : 0.137543E+00 0.371737E-02 0.3 % geodesic : 0.239937E+00 0.648478E-02 0.6 % fmf_dgemm : 0.189161E+00 0.511247E-02 0.5 % m_diagonalize : 0.226735E-02 0.612798E-04 0.0 % exchange correlation : 0.633760E+00 0.171286E-01 1.6 % local pseudopotentials : 0.709419E-01 0.191735E-02 0.2 % non-local pseudopotentials : 0.226147E+00 0.611207E-02 0.6 % structure factors : 0.107286E-01 0.289961E-03 0.0 % phase factors : 0.369539E-04 0.998754E-06 0.0 % masking and packing : 0.305820E+00 0.826541E-02 0.8 % queue fft : 0.130208E+01 0.351914E-01 3.2 % queue fft (serial) : 0.540705E+00 0.146136E-01 1.3 % queue fft (message passing): 0.736167E+00 0.198964E-01 1.8 % non-local psp FFM : 0.113342E+00 0.306331E-02 0.3 % non-local psp FMF : 0.100334E+00 0.271173E-02 0.2 % non-local psp FFM A : 0.521525E-02 0.140953E-03 0.0 % non-local psp FFM B : 0.253747E-01 0.685802E-03 0.1 % >>> JOB COMPLETED AT Thu Sep 7 10:23:25 2017 <<< **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:23:25 2017 <<< ================ input data ======================== pseudopotential is not correctly formatted:C.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/C.vpp pseudopotential is not correctly formatted:O.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/O.vpp pseudopotential is not correctly formatted:H.vpp Generated formatted_filename: /home/bylaska/Projects/Work/RUNARROWS/H.vpp Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid nfft : 90 90 90 ngrid: 100 100 100 Error reading psi - bad grid Grid is being converted: ------------------------ To turn off automatic grid conversion: set nwpw:psi_nogrid .false. old_filename: pspw-lda-C1H4O1-76940.movecs new_filename: pspw-lda-C1H4O1-76940.movecs converting : 90x 90x 90 --> 100x100x100 converting .... psi: 1 spin: 1 converting .... psi: 2 spin: 1 converting .... psi: 3 spin: 1 converting .... psi: 4 spin: 1 converting .... psi: 5 spin: 1 converting .... psi: 6 spin: 1 converting .... psi: 7 spin: 1 input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:24:07 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2395971045E+02 -0.30680E-06 0.26060E-03 20 -0.2395971103E+02 -0.88468E-07 0.11342E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:24:14 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2395971103E+02 ( -0.39933E+01/ion) total orbital energy: -0.6659320308E+01 ( -0.95133E+00/electron) hartree energy : 0.4457526939E+02 ( 0.63679E+01/electron) exc-corr energy : -0.6530167621E+01 ( -0.93288E+00/electron) ion-ion energy : 0.2525349680E+02 ( 0.42089E+01/ion) kinetic (planewave) : 0.1736400120E+02 ( 0.24806E+01/electron) V_local (planewave) : -0.1030327668E+03 ( -0.14719E+02/electron) V_nl (planewave) : -0.1589544041E+01 ( -0.22708E+00/electron) V_Coul (planewave) : 0.8915053877E+02 ( 0.12736E+02/electron) V_xc. (planewave) : -0.8551549489E+01 ( -0.12216E+01/electron) Virial Coefficient : -0.1383513007E+01 orbital energies: -0.2354149E+00 ( -6.406eV) -0.2961139E+00 ( -8.058eV) -0.3859320E+00 ( -10.502eV) -0.3957057E+00 ( -10.768eV) -0.4651563E+00 ( -12.658eV) -0.6192255E+00 ( -16.850eV) -0.9321119E+00 ( -25.364eV) Total PSPW energy : -0.2395971103E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( 0.0012, 0.0104, -0.0079 ) spin down ( 0.0012, 0.0104, -0.0079 ) total ( 0.0012, 0.0104, -0.0079 ) ionic ( -0.0241, -0.0203, 0.0155 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3543, -0.4294, 0.3276 ) au |mu| = 0.6459 au, 1.6417 Debye Translation force removed: ( -0.00034 -0.00189 0.00145) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.012569 0.001323 -0.001026 ) 2 O ( -0.009288 -0.002562 0.001972 ) 3 H ( 0.000480 0.001918 -0.002571 ) 4 H ( 0.000462 0.002978 -0.001184 ) 5 H ( 0.000882 0.000811 -0.000628 ) 6 H ( -0.002959 0.006844 -0.005231 ) C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== |F| = 0.190603E-01 |F|/nion = 0.317671E-02 max|Fatom|= 0.126804E-01 ( 0.652eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.417755E+02 main loop : 0.775044E+01 epilogue : 0.461318E+00 total : 0.499873E+02 cputime/step: 0.227954E+00 ( 34 evalulations, 14 linesearches) Time spent doing total step percent total time : 0.500199E+02 0.147117E+01 100.0 % i/o time : 0.216812E+02 0.637682E+00 43.3 % FFTs : 0.337289E+01 0.992026E-01 6.7 % dot products : 0.500576E+00 0.147228E-01 1.0 % geodesic : 0.327047E+00 0.961902E-02 0.7 % fmf_dgemm : 0.265511E+00 0.780915E-02 0.5 % m_diagonalize : 0.191235E-02 0.562455E-04 0.0 % exchange correlation : 0.795998E+00 0.234117E-01 1.6 % local pseudopotentials : 0.231271E+00 0.680208E-02 0.5 % non-local pseudopotentials : 0.615518E+00 0.181035E-01 1.2 % structure factors : 0.160849E-01 0.473085E-03 0.0 % phase factors : 0.407686E-04 0.119908E-05 0.0 % masking and packing : 0.407452E+00 0.119839E-01 0.8 % queue fft : 0.162806E+01 0.478841E-01 3.3 % queue fft (serial) : 0.643111E+00 0.189150E-01 1.3 % queue fft (message passing): 0.945574E+00 0.278110E-01 1.9 % non-local psp FFM : 0.443333E+00 0.130392E-01 0.9 % non-local psp FMF : 0.147019E+00 0.432409E-02 0.3 % non-local psp FFM A : 0.809463E-02 0.238077E-03 0.0 % non-local psp FFM B : 0.375254E-01 0.110369E-02 0.1 % >>> JOB COMPLETED AT Thu Sep 7 10:24:15 2017 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -23.95971103 0.0D+00 0.01293 0.00385 0.00000 0.00000 132.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.42399 0.01293 2 Stretch 1 3 1.09363 0.00107 3 Stretch 1 4 1.09363 0.00106 4 Stretch 1 5 1.08746 0.00145 5 Stretch 2 6 0.96002 0.00703 6 Bend 1 2 6 108.89211 0.00090 7 Bend 2 1 3 112.01048 -0.00021 8 Bend 2 1 4 112.01043 -0.00023 9 Bend 2 1 5 106.69384 0.00017 10 Bend 3 1 4 109.07037 0.00005 11 Bend 3 1 5 108.45717 0.00012 12 Bend 4 1 5 108.45717 0.00012 13 Torsion 3 1 2 6 61.45991 -0.00013 14 Torsion 4 1 2 6 -61.46424 0.00013 15 Torsion 5 1 2 6 179.99785 0.00000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:24:15 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:24:36 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2395994681E+02 -0.29252E-04 0.19065E-02 20 -0.2396001365E+02 -0.11553E-05 0.31166E-05 30 -0.2396001729E+02 -0.93952E-07 0.79334E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:24:49 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396001729E+02 ( -0.39933E+01/ion) total orbital energy: -0.6691701800E+01 ( -0.95596E+00/electron) hartree energy : 0.4477762237E+02 ( 0.63968E+01/electron) exc-corr energy : -0.6546766657E+01 ( -0.93525E+00/electron) ion-ion energy : 0.2548263796E+02 ( 0.42471E+01/ion) kinetic (planewave) : 0.1743453133E+02 ( 0.24906E+01/electron) V_local (planewave) : -0.1034986723E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1609369980E+01 ( -0.22991E+00/electron) V_Coul (planewave) : 0.8955524474E+02 ( 0.12794E+02/electron) V_xc. (planewave) : -0.8573435570E+01 ( -0.12248E+01/electron) Virial Coefficient : -0.1383818852E+01 orbital energies: -0.2352319E+00 ( -6.401eV) -0.2957266E+00 ( -8.047eV) -0.3879424E+00 ( -10.557eV) -0.3979908E+00 ( -10.830eV) -0.4691283E+00 ( -12.766eV) -0.6198536E+00 ( -16.867eV) -0.9399774E+00 ( -25.578eV) Total PSPW energy : -0.2396001729E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0042, 0.0099, -0.0076 ) spin down ( -0.0042, 0.0099, -0.0076 ) total ( -0.0042, 0.0099, -0.0076 ) ionic ( -0.0282, -0.0207, 0.0158 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3357, -0.4292, 0.3274 ) au |mu| = 0.6357 au, 1.6156 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205351E+02 main loop : 0.139911E+02 epilogue : 0.457058E+00 total : 0.349833E+02 cputime/step: 0.205752E+00 ( 68 evalulations, 30 linesearches) Time spent doing total step percent total time : 0.350162E+02 0.514945E+00 100.0 % i/o time : 0.840095E+00 0.123543E-01 2.4 % FFTs : 0.624345E+01 0.918155E-01 17.8 % dot products : 0.344772E+00 0.507018E-02 1.0 % geodesic : 0.703275E+00 0.103423E-01 2.0 % fmf_dgemm : 0.561754E+00 0.826108E-02 1.6 % m_diagonalize : 0.406621E-02 0.597972E-04 0.0 % exchange correlation : 0.159608E+01 0.234718E-01 4.6 % local pseudopotentials : 0.968399E-01 0.142412E-02 0.3 % non-local pseudopotentials : 0.592682E+00 0.871591E-02 1.7 % structure factors : 0.294402E-01 0.432944E-03 0.1 % phase factors : 0.391006E-04 0.575010E-06 0.0 % masking and packing : 0.797741E+00 0.117315E-01 2.3 % queue fft : 0.327227E+01 0.481217E-01 9.3 % queue fft (serial) : 0.129114E+01 0.189873E-01 3.7 % queue fft (message passing): 0.190166E+01 0.279656E-01 5.4 % non-local psp FFM : 0.263995E+00 0.388229E-02 0.8 % non-local psp FMF : 0.294457E+00 0.433025E-02 0.8 % non-local psp FFM A : 0.160639E-01 0.236234E-03 0.0 % non-local psp FFM B : 0.756004E-01 0.111177E-02 0.2 % >>> JOB COMPLETED AT Thu Sep 7 10:24:50 2017 <<< Line search: step= 1.00 grad=-6.3D-04 hess= 3.2D-04 energy= -23.960017 mode=accept new step= 1.00 predicted energy= -23.960017 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.65917735 0.02417953 -0.01846767 2 O 8.0000 0.74566910 0.04971639 -0.03788863 3 H 1.0000 -1.05955345 0.17308139 0.98649456 4 H 1.0000 -1.05968554 -0.90563469 -0.42773040 5 H 1.0000 -0.99270602 0.84530933 -0.64479024 6 H 1.0000 1.06566525 -0.66120996 0.50441505 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.6431055724 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0680131965 -0.0106686821 0.0084544244 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:24:50 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:25:11 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396001733E+02 -0.40889E-07 0.10893E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:25:12 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396001733E+02 ( -0.39933E+01/ion) total orbital energy: -0.6691704781E+01 ( -0.95596E+00/electron) hartree energy : 0.4477761930E+02 ( 0.63968E+01/electron) exc-corr energy : -0.6546766239E+01 ( -0.93525E+00/electron) ion-ion energy : 0.2548263796E+02 ( 0.42471E+01/ion) kinetic (planewave) : 0.1743452939E+02 ( 0.24906E+01/electron) V_local (planewave) : -0.1034986685E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1609369225E+01 ( -0.22991E+00/electron) V_Coul (planewave) : 0.8955523860E+02 ( 0.12794E+02/electron) V_xc. (planewave) : -0.8573435021E+01 ( -0.12248E+01/electron) Virial Coefficient : -0.1383819066E+01 orbital energies: -0.2352319E+00 ( -6.401eV) -0.2957268E+00 ( -8.047eV) -0.3879427E+00 ( -10.557eV) -0.3979910E+00 ( -10.830eV) -0.4691285E+00 ( -12.766eV) -0.6198539E+00 ( -16.867eV) -0.9399776E+00 ( -25.578eV) Total PSPW energy : -0.2396001733E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0042, 0.0099, -0.0076 ) spin down ( -0.0042, 0.0099, -0.0076 ) total ( -0.0042, 0.0099, -0.0076 ) ionic ( -0.0282, -0.0207, 0.0158 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3357, -0.4292, 0.3274 ) au |mu| = 0.6357 au, 1.6156 Debye Translation force removed: ( 0.00021 0.00026 -0.00018) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.003537 0.000472 -0.000370 ) 2 O ( -0.002345 -0.000114 0.000101 ) 3 H ( -0.001194 -0.000112 0.000233 ) 4 H ( -0.001177 -0.000267 0.000029 ) 5 H ( -0.001434 -0.000339 0.000246 ) 6 H ( 0.001336 -0.001199 0.000900 ) C.O.M. ( -0.000000 -0.000000 0.000000 ) =============================================== |F| = 0.525479E-02 |F|/nion = 0.875798E-03 max|Fatom|= 0.358792E-02 ( 0.184eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205259E+02 main loop : 0.139475E+01 epilogue : 0.458408E+00 total : 0.223790E+02 cputime/step: 0.278949E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.224116E+02 0.448232E+01 100.0 % i/o time : 0.841070E+00 0.168214E+00 3.8 % FFTs : 0.531936E+00 0.106387E+00 2.4 % dot products : 0.456646E-01 0.913292E-02 0.2 % geodesic : 0.225174E-01 0.450349E-02 0.1 % fmf_dgemm : 0.198367E-01 0.396733E-02 0.1 % m_diagonalize : 0.244856E-03 0.489712E-04 0.0 % exchange correlation : 0.117228E+00 0.234456E-01 0.5 % local pseudopotentials : 0.231404E+00 0.462808E-01 1.0 % non-local pseudopotentials : 0.497644E-01 0.995288E-02 0.2 % structure factors : 0.391765E-02 0.783530E-03 0.0 % phase factors : 0.421991E-04 0.843982E-05 0.0 % masking and packing : 0.734926E-01 0.146985E-01 0.3 % queue fft : 0.239906E+00 0.479811E-01 1.1 % queue fft (serial) : 0.945352E-01 0.189070E-01 0.4 % queue fft (message passing): 0.139465E+00 0.278929E-01 0.6 % non-local psp FFM : 0.175538E-01 0.351076E-02 0.1 % non-local psp FMF : 0.215335E-01 0.430670E-02 0.1 % non-local psp FFM A : 0.114272E-02 0.228543E-03 0.0 % non-local psp FFM B : 0.510645E-02 0.102129E-02 0.0 % >>> JOB COMPLETED AT Thu Sep 7 10:25:13 2017 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -23.96001733 -3.1D-04 0.00161 0.00064 0.01309 0.03786 190.3 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40521 0.00059 2 Stretch 1 3 1.09198 -0.00042 3 Stretch 1 4 1.09200 -0.00042 4 Stretch 1 5 1.08525 -0.00028 5 Stretch 2 6 0.94969 -0.00161 6 Bend 1 2 6 108.38284 -0.00103 7 Bend 2 1 3 112.13542 -0.00042 8 Bend 2 1 4 112.14583 -0.00042 9 Bend 2 1 5 106.59002 -0.00072 10 Bend 3 1 4 109.05949 0.00045 11 Bend 3 1 5 108.37747 0.00058 12 Bend 4 1 5 108.37519 0.00058 13 Torsion 3 1 2 6 61.55179 -0.00002 14 Torsion 4 1 2 6 -61.55260 0.00002 15 Torsion 5 1 2 6 179.99806 -0.00000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:25:13 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:25:33 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396005107E+02 -0.17079E-05 0.59743E-04 20 -0.2396005509E+02 -0.67335E-07 0.19361E-06 30 -0.2396005514E+02 -0.50351E-07 0.81888E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:25:43 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396005514E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692368106E+01 ( -0.95605E+00/electron) hartree energy : 0.4477905893E+02 ( 0.63970E+01/electron) exc-corr energy : -0.6546654833E+01 ( -0.93524E+00/electron) ion-ion energy : 0.2548473724E+02 ( 0.42475E+01/ion) kinetic (planewave) : 0.1743602032E+02 ( 0.24909E+01/electron) V_local (planewave) : -0.1035025866E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1610630161E+01 ( -0.23009E+00/electron) V_Coul (planewave) : 0.8955811787E+02 ( 0.12794E+02/electron) V_xc. (planewave) : -0.8573289500E+01 ( -0.12248E+01/electron) Virial Coefficient : -0.1383824289E+01 orbital energies: -0.2352305E+00 ( -6.401eV) -0.2949116E+00 ( -8.025eV) -0.3883411E+00 ( -10.567eV) -0.3976881E+00 ( -10.822eV) -0.4697538E+00 ( -12.783eV) -0.6200546E+00 ( -16.873eV) -0.9402043E+00 ( -25.584eV) Total PSPW energy : -0.2396005514E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0038, 0.0089, -0.0068 ) spin down ( -0.0038, 0.0089, -0.0068 ) total ( -0.0038, 0.0089, -0.0068 ) ionic ( -0.0274, -0.0217, 0.0166 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3297, -0.4286, 0.3269 ) au |mu| = 0.6319 au, 1.6060 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205273E+02 main loop : 0.991753E+01 epilogue : 0.453434E+00 total : 0.308983E+02 cputime/step: 0.206615E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step percent total time : 0.309306E+02 0.644388E+00 100.0 % i/o time : 0.836987E+00 0.174372E-01 2.7 % FFTs : 0.439719E+01 0.916082E-01 14.2 % dot products : 0.242744E+00 0.505717E-02 0.8 % geodesic : 0.478240E+00 0.996334E-02 1.5 % fmf_dgemm : 0.387367E+00 0.807015E-02 1.3 % m_diagonalize : 0.291180E-02 0.606624E-04 0.0 % exchange correlation : 0.112648E+01 0.234682E-01 3.6 % local pseudopotentials : 0.969422E-01 0.201963E-02 0.3 % non-local pseudopotentials : 0.423746E+00 0.882804E-02 1.4 % structure factors : 0.208785E-01 0.434968E-03 0.1 % phase factors : 0.400543E-04 0.834465E-06 0.0 % masking and packing : 0.562199E+00 0.117125E-01 1.8 % queue fft : 0.233326E+01 0.486095E-01 7.5 % queue fft (serial) : 0.911116E+00 0.189816E-01 2.9 % queue fft (message passing): 0.136534E+01 0.284447E-01 4.4 % non-local psp FFM : 0.191878E+00 0.399747E-02 0.6 % non-local psp FMF : 0.207797E+00 0.432910E-02 0.7 % non-local psp FFM A : 0.108621E-01 0.226295E-03 0.0 % non-local psp FFM B : 0.530183E-01 0.110455E-02 0.2 % >>> JOB COMPLETED AT Thu Sep 7 10:25:44 2017 <<< Line search: step= 1.00 grad=-5.7D-05 hess= 2.0D-05 energy= -23.960055 mode=downhill new step= 1.46 predicted energy= -23.960059 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.65577706 0.02459723 -0.01876815 2 O 8.0000 0.74546914 0.04731134 -0.03602788 3 H 1.0000 -1.06403453 0.17445961 0.98363801 4 H 1.0000 -1.06410665 -0.90252096 -0.42827546 5 H 1.0000 -0.99689844 0.84399180 -0.64379788 6 H 1.0000 1.07555954 -0.66239702 0.50526404 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.6623731329 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0385301952 -0.0385361960 0.0302294626 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:25:44 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:26:04 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396005853E+02 -0.37198E-06 0.12896E-04 20 -0.2396005935E+02 -0.87934E-07 0.35899E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:26:11 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396005935E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692756423E+01 ( -0.95611E+00/electron) hartree energy : 0.4477970973E+02 ( 0.63971E+01/electron) exc-corr energy : -0.6546606016E+01 ( -0.93523E+00/electron) ion-ion energy : 0.2548578710E+02 ( 0.42476E+01/ion) kinetic (planewave) : 0.1743669809E+02 ( 0.24910E+01/electron) V_local (planewave) : -0.1035044627E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1611185508E+01 ( -0.23017E+00/electron) V_Coul (planewave) : 0.8955941947E+02 ( 0.12794E+02/electron) V_xc. (planewave) : -0.8573225722E+01 ( -0.12247E+01/electron) Virial Coefficient : -0.1383831640E+01 orbital energies: -0.2352353E+00 ( -6.401eV) -0.2945380E+00 ( -8.015eV) -0.3885214E+00 ( -10.572eV) -0.3975543E+00 ( -10.818eV) -0.4700560E+00 ( -12.791eV) -0.6201487E+00 ( -16.875eV) -0.9403245E+00 ( -25.588eV) Total PSPW energy : -0.2396005935E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0036, 0.0084, -0.0064 ) spin down ( -0.0036, 0.0084, -0.0064 ) total ( -0.0036, 0.0084, -0.0064 ) ionic ( -0.0270, -0.0222, 0.0170 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3267, -0.4283, 0.3266 ) au |mu| = 0.6299 au, 1.6010 Debye Translation force removed: ( 0.00030 -0.00005 0.00005) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.000263 -0.000191 0.000134 ) 2 O ( 0.000046 0.000091 -0.000054 ) 3 H ( -0.000538 0.000068 0.000187 ) 4 H ( -0.000525 -0.000174 -0.000131 ) 5 H ( -0.000372 0.000229 -0.000187 ) 6 H ( -0.000505 0.000297 -0.000240 ) C.O.M. ( -0.000000 0.000000 -0.000000 ) =============================================== |F| = 0.118949E-02 |F|/nion = 0.198249E-03 max|Fatom|= 0.632892E-03 ( 0.033eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205300E+02 main loop : 0.721121E+01 epilogue : 0.484631E+00 total : 0.282259E+02 cputime/step: 0.212094E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step percent total time : 0.282584E+02 0.831129E+00 100.0 % i/o time : 0.866329E+00 0.254803E-01 3.1 % FFTs : 0.312780E+01 0.919940E-01 11.1 % dot products : 0.191007E+00 0.561786E-02 0.7 % geodesic : 0.339900E+00 0.999706E-02 1.2 % fmf_dgemm : 0.276230E+00 0.812441E-02 1.0 % m_diagonalize : 0.213909E-02 0.629143E-04 0.0 % exchange correlation : 0.797915E+00 0.234681E-01 2.8 % local pseudopotentials : 0.231376E+00 0.680517E-02 0.8 % non-local pseudopotentials : 0.301858E+00 0.887817E-02 1.1 % structure factors : 0.161576E-01 0.475224E-03 0.1 % phase factors : 0.388622E-04 0.114301E-05 0.0 % masking and packing : 0.417862E+00 0.122900E-01 1.5 % queue fft : 0.161809E+01 0.475908E-01 5.7 % queue fft (serial) : 0.645817E+00 0.189946E-01 2.3 % queue fft (message passing): 0.932309E+00 0.274209E-01 3.3 % non-local psp FFM : 0.129369E+00 0.380498E-02 0.5 % non-local psp FMF : 0.147253E+00 0.433096E-02 0.5 % non-local psp FFM A : 0.794062E-02 0.233548E-03 0.0 % non-local psp FFM B : 0.374739E-01 0.110217E-02 0.1 % >>> JOB COMPLETED AT Thu Sep 7 10:26:12 2017 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -23.96005935 -4.2D-05 0.00033 0.00017 0.00631 0.01868 249.7 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40154 -0.00007 2 Stretch 1 3 1.09268 -0.00031 3 Stretch 1 4 1.09269 -0.00031 4 Stretch 1 5 1.08556 -0.00025 5 Stretch 2 6 0.95165 0.00033 6 Bend 1 2 6 109.12908 0.00015 7 Bend 2 1 3 112.49647 -0.00012 8 Bend 2 1 4 112.50408 -0.00011 9 Bend 2 1 5 107.14841 0.00007 10 Bend 3 1 4 108.69639 0.00008 11 Bend 3 1 5 107.89470 0.00005 12 Bend 4 1 5 107.89244 0.00004 13 Torsion 3 1 2 6 61.58961 -0.00004 14 Torsion 4 1 2 6 -61.58077 0.00003 15 Torsion 5 1 2 6 -179.99638 -0.00000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:26:12 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:26:33 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396006046E+02 -0.10398E-06 0.53125E-05 20 -0.2396006053E+02 -0.70577E-07 0.89575E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:26:38 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396006053E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692972012E+01 ( -0.95614E+00/electron) hartree energy : 0.4477683834E+02 ( 0.63967E+01/electron) exc-corr energy : -0.6546335575E+01 ( -0.93519E+00/electron) ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion) kinetic (planewave) : 0.1743556130E+02 ( 0.24908E+01/electron) V_local (planewave) : -0.1034985604E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1610779940E+01 ( -0.23011E+00/electron) V_Coul (planewave) : 0.8955367669E+02 ( 0.12793E+02/electron) V_xc. (planewave) : -0.8572869655E+01 ( -0.12247E+01/electron) Virial Coefficient : -0.1383869031E+01 orbital energies: -0.2353068E+00 ( -6.403eV) -0.2946337E+00 ( -8.017eV) -0.3884278E+00 ( -10.570eV) -0.3974067E+00 ( -10.814eV) -0.4701314E+00 ( -12.793eV) -0.6200988E+00 ( -16.874eV) -0.9404808E+00 ( -25.592eV) Total PSPW energy : -0.2396006053E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0031, 0.0085, -0.0064 ) spin down ( -0.0031, 0.0085, -0.0064 ) total ( -0.0031, 0.0085, -0.0064 ) ionic ( -0.0263, -0.0221, 0.0170 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3260, -0.4285, 0.3268 ) au |mu| = 0.6298 au, 1.6008 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205294E+02 main loop : 0.563126E+01 epilogue : 0.454428E+00 total : 0.266151E+02 cputime/step: 0.208565E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step percent total time : 0.266483E+02 0.986976E+00 100.0 % i/o time : 0.837901E+00 0.310334E-01 3.1 % FFTs : 0.249527E+01 0.924175E-01 9.4 % dot products : 0.131215E+00 0.485981E-02 0.5 % geodesic : 0.253144E+00 0.937571E-02 0.9 % fmf_dgemm : 0.206244E+00 0.763867E-02 0.8 % m_diagonalize : 0.155663E-02 0.576529E-04 0.0 % exchange correlation : 0.634480E+00 0.234992E-01 2.4 % local pseudopotentials : 0.962589E-01 0.356514E-02 0.4 % non-local pseudopotentials : 0.234904E+00 0.870015E-02 0.9 % structure factors : 0.120125E-01 0.444908E-03 0.0 % phase factors : 0.390996E-04 0.144814E-05 0.0 % masking and packing : 0.320651E+00 0.118760E-01 1.2 % queue fft : 0.128951E+01 0.477598E-01 4.8 % queue fft (serial) : 0.511064E+00 0.189283E-01 1.9 % queue fft (message passing): 0.746919E+00 0.276637E-01 2.8 % non-local psp FFM : 0.104606E+00 0.387428E-02 0.4 % non-local psp FMF : 0.116776E+00 0.432505E-02 0.4 % non-local psp FFM A : 0.613892E-02 0.227368E-03 0.0 % non-local psp FFM B : 0.291662E-01 0.108023E-02 0.1 % >>> JOB COMPLETED AT Thu Sep 7 10:26:39 2017 <<< Line search: step= 1.00 grad=-2.3D-06 hess= 1.1D-06 energy= -23.960061 mode=accept new step= 1.00 predicted energy= -23.960061 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.65518831 0.02430741 -0.01853887 2 O 8.0000 0.74604582 0.04752051 -0.03616777 3 H 1.0000 -1.06480614 0.17440322 0.98382227 4 H 1.0000 -1.06484981 -0.90271847 -0.42825371 5 H 1.0000 -0.99646854 0.84398308 -0.64379864 6 H 1.0000 1.07547897 -0.66205375 0.50496938 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.6586791703 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0253388721 -0.0385076326 0.0305454296 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:26:39 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:27:00 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396006056E+02 -0.29495E-07 0.42298E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:27:01 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396006056E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692975240E+01 ( -0.95614E+00/electron) hartree energy : 0.4477683464E+02 ( 0.63967E+01/electron) exc-corr energy : -0.6546333992E+01 ( -0.93519E+00/electron) ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion) kinetic (planewave) : 0.1743555552E+02 ( 0.24908E+01/electron) V_local (planewave) : -0.1034985539E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1610778612E+01 ( -0.23011E+00/electron) V_Coul (planewave) : 0.8955366928E+02 ( 0.12793E+02/electron) V_xc. (planewave) : -0.8572867567E+01 ( -0.12247E+01/electron) Virial Coefficient : -0.1383869343E+01 orbital energies: -0.2353079E+00 ( -6.403eV) -0.2946344E+00 ( -8.017eV) -0.3884278E+00 ( -10.570eV) -0.3974062E+00 ( -10.814eV) -0.4701315E+00 ( -12.793eV) -0.6200983E+00 ( -16.874eV) -0.9404817E+00 ( -25.592eV) Total PSPW energy : -0.2396006056E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0031, 0.0085, -0.0064 ) spin down ( -0.0031, 0.0085, -0.0064 ) total ( -0.0031, 0.0085, -0.0064 ) ionic ( -0.0263, -0.0221, 0.0170 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3260, -0.4285, 0.3268 ) au |mu| = 0.6298 au, 1.6008 Debye Translation force removed: ( -0.00005 0.00006 -0.00003) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.000166 -0.000049 0.000026 ) 2 O ( -0.000148 0.000062 -0.000032 ) 3 H ( 0.000069 -0.000051 0.000064 ) 4 H ( 0.000076 -0.000088 0.000014 ) 5 H ( -0.000007 0.000054 -0.000052 ) 6 H ( 0.000048 -0.000111 0.000073 ) C.O.M. ( 0.000000 -0.000000 -0.000000 ) =============================================== |F| = 0.329158E-03 |F|/nion = 0.548596E-04 max|Fatom|= 0.175451E-03 ( 0.009eV/Angstrom) output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.215387E+02 main loop : 0.137157E+01 epilogue : 0.454491E+00 total : 0.233647E+02 cputime/step: 0.274313E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.233983E+02 0.467965E+01 100.0 % i/o time : 0.838915E+00 0.167783E+00 3.6 % FFTs : 0.502733E+00 0.100547E+00 2.1 % dot products : 0.505660E-01 0.101132E-01 0.2 % geodesic : 0.224972E-01 0.449944E-02 0.1 % fmf_dgemm : 0.199323E-01 0.398645E-02 0.1 % m_diagonalize : 0.262021E-03 0.524042E-04 0.0 % exchange correlation : 0.117411E+00 0.234822E-01 0.5 % local pseudopotentials : 0.232634E+00 0.465268E-01 1.0 % non-local pseudopotentials : 0.524213E-01 0.104843E-01 0.2 % structure factors : 0.401755E-02 0.803509E-03 0.0 % phase factors : 0.402917E-04 0.805835E-05 0.0 % masking and packing : 0.725337E-01 0.145067E-01 0.3 % queue fft : 0.240918E+00 0.481836E-01 1.0 % queue fft (serial) : 0.947613E-01 0.189523E-01 0.4 % queue fft (message passing): 0.140428E+00 0.280855E-01 0.6 % non-local psp FFM : 0.202522E-01 0.405045E-02 0.1 % non-local psp FMF : 0.216327E-01 0.432653E-02 0.1 % non-local psp FFM A : 0.112722E-02 0.225444E-03 0.0 % non-local psp FFM B : 0.546146E-02 0.109229E-02 0.0 % >>> JOB COMPLETED AT Thu Sep 7 10:27:02 2017 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -23.96006056 -1.2D-06 0.00017 0.00006 0.00070 0.00146 299.9 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40154 0.00017 2 Stretch 1 3 1.09318 -0.00003 3 Stretch 1 4 1.09319 -0.00003 4 Stretch 1 5 1.08595 -0.00012 5 Stretch 2 6 0.95124 -0.00011 6 Bend 1 2 6 109.07076 0.00003 7 Bend 2 1 3 112.57429 0.00004 8 Bend 2 1 4 112.58100 0.00003 9 Bend 2 1 5 107.12497 -0.00001 10 Bend 3 1 4 108.64283 -0.00002 11 Bend 3 1 5 107.85112 -0.00002 12 Bend 4 1 5 107.84899 -0.00002 13 Torsion 3 1 2 6 61.61662 0.00001 14 Torsion 4 1 2 6 -61.60143 -0.00002 15 Torsion 5 1 2 6 -179.99302 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -23.96006056 -1.2D-06 0.00017 0.00006 0.00070 0.00146 299.9 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40154 0.00017 2 Stretch 1 3 1.09318 -0.00003 3 Stretch 1 4 1.09319 -0.00003 4 Stretch 1 5 1.08595 -0.00012 5 Stretch 2 6 0.95124 -0.00011 6 Bend 1 2 6 109.07076 0.00003 7 Bend 2 1 3 112.57429 0.00004 8 Bend 2 1 4 112.58100 0.00003 9 Bend 2 1 5 107.12497 -0.00001 10 Bend 3 1 4 108.64283 -0.00002 11 Bend 3 1 5 107.85112 -0.00002 12 Bend 4 1 5 107.84899 -0.00002 13 Torsion 3 1 2 6 61.61662 0.00001 14 Torsion 4 1 2 6 -61.60143 -0.00002 15 Torsion 5 1 2 6 -179.99302 -0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.65518831 0.02430741 -0.01853887 2 O 8.0000 0.74604582 0.04752051 -0.03616777 3 H 1.0000 -1.06480614 0.17440322 0.98382227 4 H 1.0000 -1.06484981 -0.90271847 -0.42825371 5 H 1.0000 -0.99646854 0.84398308 -0.64379864 6 H 1.0000 1.07547897 -0.66205375 0.50496938 Atomic Mass ----------- C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 40.6586791703 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0253388721 -0.0385076326 0.0305454296 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40154 -0.02245 2 Stretch 1 3 1.09318 -0.00045 3 Stretch 1 4 1.09319 -0.00044 4 Stretch 1 5 1.08595 -0.00151 5 Stretch 2 6 0.95124 -0.00878 6 Bend 1 2 6 109.07076 0.17865 7 Bend 2 1 3 112.57429 0.56381 8 Bend 2 1 4 112.58100 0.57057 9 Bend 2 1 5 107.12497 0.43113 10 Bend 3 1 4 108.64283 -0.42754 11 Bend 3 1 5 107.85112 -0.60605 12 Bend 4 1 5 107.84899 -0.60819 13 Torsion 3 1 2 6 61.61662 0.15671 14 Torsion 4 1 2 6 -61.60143 -0.13719 15 Torsion 5 1 2 6 -179.99302 0.00913 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.64852 | 1.40154 3 H | 1 C | 2.06581 | 1.09318 4 H | 1 C | 2.06583 | 1.09319 5 H | 1 C | 2.05215 | 1.08595 6 H | 2 O | 1.79758 | 0.95124 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 112.57 2 O | 1 C | 4 H | 112.58 2 O | 1 C | 5 H | 107.12 3 H | 1 C | 4 H | 108.64 3 H | 1 C | 5 H | 107.85 4 H | 1 C | 5 H | 107.85 1 C | 2 O | 6 H | 109.07 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== Task times cpu: 295.8s wall: 299.4s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:27:02 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:27:23 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396006057E+02 -0.14553E-07 0.13964E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:27:24 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396006057E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692978104E+01 ( -0.95614E+00/electron) hartree energy : 0.4477683135E+02 ( 0.63967E+01/electron) exc-corr energy : -0.6546332608E+01 ( -0.93519E+00/electron) ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion) kinetic (planewave) : 0.1743555012E+02 ( 0.24908E+01/electron) V_local (planewave) : -0.1034985483E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1610776865E+01 ( -0.23011E+00/electron) V_Coul (planewave) : 0.8955366270E+02 ( 0.12793E+02/electron) V_xc. (planewave) : -0.8572865743E+01 ( -0.12247E+01/electron) Virial Coefficient : -0.1383869626E+01 orbital energies: -0.2353088E+00 ( -6.403eV) -0.2946349E+00 ( -8.017eV) -0.3884278E+00 ( -10.570eV) -0.3974057E+00 ( -10.814eV) -0.4701315E+00 ( -12.793eV) -0.6200978E+00 ( -16.874eV) -0.9404825E+00 ( -25.592eV) Total PSPW energy : -0.2396006057E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0031, 0.0085, -0.0064 ) spin down ( -0.0031, 0.0085, -0.0064 ) total ( -0.0031, 0.0085, -0.0064 ) ionic ( -0.0263, -0.0221, 0.0170 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3260, -0.4285, 0.3268 ) au |mu| = 0.6298 au, 1.6008 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205381E+02 main loop : 0.118977E+01 epilogue : 0.458093E+00 total : 0.221860E+02 cputime/step: 0.237953E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.222186E+02 0.444372E+01 100.0 % i/o time : 0.838006E+00 0.167601E+00 3.8 % FFTs : 0.500879E+00 0.100176E+00 2.3 % dot products : 0.226228E-01 0.452455E-02 0.1 % geodesic : 0.224438E-01 0.448875E-02 0.1 % fmf_dgemm : 0.198405E-01 0.396809E-02 0.1 % m_diagonalize : 0.258923E-03 0.517845E-04 0.0 % exchange correlation : 0.117716E+00 0.235432E-01 0.5 % local pseudopotentials : 0.959952E-01 0.191990E-01 0.4 % non-local pseudopotentials : 0.442512E-01 0.885024E-02 0.2 % structure factors : 0.289889E-02 0.579778E-03 0.0 % phase factors : 0.419607E-04 0.839213E-05 0.0 % masking and packing : 0.738093E-01 0.147619E-01 0.3 % queue fft : 0.238252E+00 0.476505E-01 1.1 % queue fft (serial) : 0.950927E-01 0.190185E-01 0.4 % queue fft (message passing): 0.137349E+00 0.274698E-01 0.6 % non-local psp FFM : 0.196261E-01 0.392523E-02 0.1 % non-local psp FMF : 0.219672E-01 0.439343E-02 0.1 % non-local psp FFM A : 0.128696E-02 0.257392E-03 0.0 % non-local psp FFM B : 0.552869E-02 0.110574E-02 0.0 % >>> JOB COMPLETED AT Thu Sep 7 10:27:24 2017 <<< Saving state for pspw with suffix hess /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 322.3 date: Thu Sep 7 10:27:25 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003979E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003979E+02 == Timing == cputime in seconds prologue : 0.210848E+02 main loop : 0.100388E+02 epilogue : 0.702030E+00 total : 0.318257E+02 cputime/step: 0.209143E+00 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:27:57 2017 <<< atom: 1 xyz: 1(-) wall time: 354.8 date: Thu Sep 7 10:27:57 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003566E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003566E+02 == Timing == cputime in seconds prologue : 0.205273E+02 main loop : 0.100466E+02 epilogue : 0.463331E+00 total : 0.310372E+02 cputime/step: 0.209303E+00 ( 48 evalulations, 21 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:28:33 2017 <<< atom: 1 xyz: 2(+) wall time: 391.1 date: Thu Sep 7 10:28:33 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003341E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003341E+02 == Timing == cputime in seconds prologue : 0.205267E+02 main loop : 0.843552E+01 epilogue : 0.459610E+00 total : 0.294218E+02 cputime/step: 0.210888E+00 ( 40 evalulations, 18 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:29:05 2017 <<< atom: 1 xyz: 2(-) wall time: 422.6 date: Thu Sep 7 10:29:05 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003371E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003371E+02 == Timing == cputime in seconds prologue : 0.205237E+02 main loop : 0.844430E+01 epilogue : 0.454525E+00 total : 0.294226E+02 cputime/step: 0.211108E+00 ( 40 evalulations, 18 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:29:35 2017 <<< atom: 1 xyz: 3(+) wall time: 452.6 date: Thu Sep 7 10:29:35 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003413E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003413E+02 == Timing == cputime in seconds prologue : 0.205302E+02 main loop : 0.847995E+01 epilogue : 0.457659E+00 total : 0.294679E+02 cputime/step: 0.211999E+00 ( 40 evalulations, 18 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:30:05 2017 <<< atom: 1 xyz: 3(-) wall time: 482.8 date: Thu Sep 7 10:30:05 2017 Fixed ion positions: 2 3 4 5 6 Total PSPW energy : -0.2396003407E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003407E+02 == Timing == cputime in seconds prologue : 0.205308E+02 main loop : 0.846234E+01 epilogue : 0.461556E+00 total : 0.294547E+02 cputime/step: 0.211559E+00 ( 40 evalulations, 18 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:30:37 2017 <<< atom: 2 xyz: 1(+) wall time: 514.4 date: Thu Sep 7 10:30:37 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396003761E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396003761E+02 == Timing == cputime in seconds prologue : 0.205320E+02 main loop : 0.102392E+02 epilogue : 0.456258E+00 total : 0.312274E+02 cputime/step: 0.208962E+00 ( 49 evalulations, 21 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:31:09 2017 <<< atom: 2 xyz: 1(-) wall time: 546.8 date: Thu Sep 7 10:31:09 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396004202E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004202E+02 == Timing == cputime in seconds prologue : 0.218646E+02 main loop : 0.106702E+02 epilogue : 0.451442E+00 total : 0.329862E+02 cputime/step: 0.209219E+00 ( 51 evalulations, 22 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:31:44 2017 <<< atom: 2 xyz: 2(+) wall time: 581.9 date: Thu Sep 7 10:31:44 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396004555E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004555E+02 == Timing == cputime in seconds prologue : 0.205323E+02 main loop : 0.106526E+02 epilogue : 0.457665E+00 total : 0.316426E+02 cputime/step: 0.208875E+00 ( 51 evalulations, 22 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:32:17 2017 <<< atom: 2 xyz: 2(-) wall time: 614.6 date: Thu Sep 7 10:32:17 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396004352E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004352E+02 == Timing == cputime in seconds prologue : 0.205270E+02 main loop : 0.106555E+02 epilogue : 0.455107E+00 total : 0.316376E+02 cputime/step: 0.208931E+00 ( 51 evalulations, 22 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:32:51 2017 <<< atom: 2 xyz: 3(+) wall time: 648.6 date: Thu Sep 7 10:32:51 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396004984E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004984E+02 == Timing == cputime in seconds prologue : 0.205461E+02 main loop : 0.106381E+02 epilogue : 0.455246E+00 total : 0.316395E+02 cputime/step: 0.208591E+00 ( 51 evalulations, 22 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:33:24 2017 <<< atom: 2 xyz: 3(-) wall time: 681.6 date: Thu Sep 7 10:33:24 2017 Fixed ion positions: 3 4 5 6 Total PSPW energy : -0.2396005066E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005066E+02 == Timing == cputime in seconds prologue : 0.205323E+02 main loop : 0.106236E+02 epilogue : 0.458041E+00 total : 0.316139E+02 cputime/step: 0.208306E+00 ( 51 evalulations, 22 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:33:57 2017 <<< atom: 3 xyz: 1(+) wall time: 714.6 date: Thu Sep 7 10:33:57 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396005604E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005604E+02 == Timing == cputime in seconds prologue : 0.205282E+02 main loop : 0.680997E+01 epilogue : 0.452083E+00 total : 0.277903E+02 cputime/step: 0.212812E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:34:27 2017 <<< atom: 3 xyz: 1(-) wall time: 744.7 date: Thu Sep 7 10:34:27 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396005619E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005619E+02 == Timing == cputime in seconds prologue : 0.205307E+02 main loop : 0.721756E+01 epilogue : 0.451873E+00 total : 0.282001E+02 cputime/step: 0.212281E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:34:57 2017 <<< atom: 3 xyz: 2(+) wall time: 775.1 date: Thu Sep 7 10:34:57 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396005805E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005805E+02 == Timing == cputime in seconds prologue : 0.205403E+02 main loop : 0.682298E+01 epilogue : 0.457588E+00 total : 0.278208E+02 cputime/step: 0.213218E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:35:26 2017 <<< atom: 3 xyz: 2(-) wall time: 803.4 date: Thu Sep 7 10:35:26 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396005807E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005807E+02 == Timing == cputime in seconds prologue : 0.205479E+02 main loop : 0.682203E+01 epilogue : 0.459190E+00 total : 0.278291E+02 cputime/step: 0.213188E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:35:54 2017 <<< atom: 3 xyz: 3(+) wall time: 831.8 date: Thu Sep 7 10:35:54 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396004789E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004789E+02 == Timing == cputime in seconds prologue : 0.214981E+02 main loop : 0.763598E+01 epilogue : 0.461516E+00 total : 0.295956E+02 cputime/step: 0.212110E+00 ( 36 evalulations, 16 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:36:25 2017 <<< atom: 3 xyz: 3(-) wall time: 862.6 date: Thu Sep 7 10:36:25 2017 Fixed ion positions: 4 5 6 Total PSPW energy : -0.2396004679E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004679E+02 == Timing == cputime in seconds prologue : 0.205296E+02 main loop : 0.723152E+01 epilogue : 0.457731E+00 total : 0.282189E+02 cputime/step: 0.212692E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:36:54 2017 <<< atom: 4 xyz: 1(+) wall time: 892.2 date: Thu Sep 7 10:36:54 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396005616E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005616E+02 == Timing == cputime in seconds prologue : 0.205290E+02 main loop : 0.681619E+01 epilogue : 0.457619E+00 total : 0.278028E+02 cputime/step: 0.213006E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:37:23 2017 <<< atom: 4 xyz: 1(-) wall time: 920.8 date: Thu Sep 7 10:37:23 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396005608E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005608E+02 == Timing == cputime in seconds prologue : 0.205265E+02 main loop : 0.722380E+01 epilogue : 0.462346E+00 total : 0.282126E+02 cputime/step: 0.212465E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:37:55 2017 <<< atom: 4 xyz: 2(+) wall time: 953.1 date: Thu Sep 7 10:37:55 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396004843E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004843E+02 == Timing == cputime in seconds prologue : 0.205265E+02 main loop : 0.722021E+01 epilogue : 0.455622E+00 total : 0.282023E+02 cputime/step: 0.212359E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:38:25 2017 <<< atom: 4 xyz: 2(-) wall time: 983.0 date: Thu Sep 7 10:38:25 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396004942E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004942E+02 == Timing == cputime in seconds prologue : 0.205258E+02 main loop : 0.763433E+01 epilogue : 0.460241E+00 total : 0.286204E+02 cputime/step: 0.212065E+00 ( 36 evalulations, 16 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:38:56 2017 <<< atom: 4 xyz: 3(+) wall time: 1013.6 date: Thu Sep 7 10:38:56 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396005639E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005639E+02 == Timing == cputime in seconds prologue : 0.205263E+02 main loop : 0.681593E+01 epilogue : 0.458576E+00 total : 0.278008E+02 cputime/step: 0.212998E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:39:25 2017 <<< atom: 4 xyz: 3(-) wall time: 1043.0 date: Thu Sep 7 10:39:25 2017 Fixed ion positions: 5 6 Total PSPW energy : -0.2396005653E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005653E+02 == Timing == cputime in seconds prologue : 0.207532E+02 main loop : 0.681749E+01 epilogue : 0.463189E+00 total : 0.280339E+02 cputime/step: 0.213047E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:39:54 2017 <<< atom: 5 xyz: 1(+) wall time: 1071.7 date: Thu Sep 7 10:39:54 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005681E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005681E+02 == Timing == cputime in seconds prologue : 0.206698E+02 main loop : 0.725140E+01 epilogue : 0.458725E+00 total : 0.283799E+02 cputime/step: 0.213277E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:40:24 2017 <<< atom: 5 xyz: 1(-) wall time: 1101.6 date: Thu Sep 7 10:40:24 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005601E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005601E+02 == Timing == cputime in seconds prologue : 0.205260E+02 main loop : 0.885505E+01 epilogue : 0.452977E+00 total : 0.298340E+02 cputime/step: 0.276720E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:40:55 2017 <<< atom: 5 xyz: 2(+) wall time: 1132.8 date: Thu Sep 7 10:40:55 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005101E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005101E+02 == Timing == cputime in seconds prologue : 0.205270E+02 main loop : 0.725031E+01 epilogue : 0.461962E+00 total : 0.282393E+02 cputime/step: 0.213244E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:41:25 2017 <<< atom: 5 xyz: 2(-) wall time: 1163.2 date: Thu Sep 7 10:41:25 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005010E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005010E+02 == Timing == cputime in seconds prologue : 0.205257E+02 main loop : 0.724293E+01 epilogue : 0.461030E+00 total : 0.282297E+02 cputime/step: 0.213027E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:41:54 2017 <<< atom: 5 xyz: 3(+) wall time: 1192.1 date: Thu Sep 7 10:41:54 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005347E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005347E+02 == Timing == cputime in seconds prologue : 0.205270E+02 main loop : 0.683161E+01 epilogue : 0.551896E+00 total : 0.279105E+02 cputime/step: 0.213488E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:42:23 2017 <<< atom: 5 xyz: 3(-) wall time: 1220.5 date: Thu Sep 7 10:42:23 2017 Fixed ion positions: 6 Total PSPW energy : -0.2396005408E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005408E+02 == Timing == cputime in seconds prologue : 0.205393E+02 main loop : 0.683503E+01 epilogue : 0.456362E+00 total : 0.278307E+02 cputime/step: 0.213595E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:42:51 2017 <<< atom: 6 xyz: 1(+) wall time: 1248.9 date: Thu Sep 7 10:42:51 2017 Total PSPW energy : -0.2396005549E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005549E+02 == Timing == cputime in seconds prologue : 0.205242E+02 main loop : 0.643816E+01 epilogue : 0.458618E+00 total : 0.274210E+02 cputime/step: 0.214605E+00 ( 30 evalulations, 13 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:43:19 2017 <<< atom: 6 xyz: 1(-) wall time: 1276.9 date: Thu Sep 7 10:43:19 2017 Total PSPW energy : -0.2396005486E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005486E+02 == Timing == cputime in seconds prologue : 0.205232E+02 main loop : 0.602704E+01 epilogue : 0.463292E+00 total : 0.270136E+02 cputime/step: 0.215251E+00 ( 28 evalulations, 12 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:43:48 2017 <<< atom: 6 xyz: 2(+) wall time: 1306.0 date: Thu Sep 7 10:43:48 2017 Total PSPW energy : -0.2396004706E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004706E+02 == Timing == cputime in seconds prologue : 0.205243E+02 main loop : 0.684113E+01 epilogue : 0.458715E+00 total : 0.278242E+02 cputime/step: 0.213785E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:44:17 2017 <<< atom: 6 xyz: 2(-) wall time: 1334.7 date: Thu Sep 7 10:44:17 2017 Total PSPW energy : -0.2396004851E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396004851E+02 == Timing == cputime in seconds prologue : 0.205226E+02 main loop : 0.725724E+01 epilogue : 0.458549E+00 total : 0.282384E+02 cputime/step: 0.213448E+00 ( 34 evalulations, 15 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:44:46 2017 <<< atom: 6 xyz: 3(+) wall time: 1363.5 date: Thu Sep 7 10:44:46 2017 Total PSPW energy : -0.2396005355E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005355E+02 == Timing == cputime in seconds prologue : 0.205280E+02 main loop : 0.702175E+01 epilogue : 0.462224E+00 total : 0.280119E+02 cputime/step: 0.212780E+00 ( 33 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:45:15 2017 <<< atom: 6 xyz: 3(-) wall time: 1393.0 date: Thu Sep 7 10:45:15 2017 Total PSPW energy : -0.2396005257E+02 Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) : -0.2396005257E+02 == Timing == cputime in seconds prologue : 0.206754E+02 main loop : 0.684697E+01 epilogue : 0.458941E+00 total : 0.279813E+02 cputime/step: 0.213968E+00 ( 32 evalulations, 14 linesearches) >>> JOB COMPLETED AT Thu Sep 7 10:45:44 2017 <<< finite difference hessian delta = 1.00000000000000002E-002 1 2 3 4 5 6 7 8 1 0.4600 -0.0098 0.0075 -0.2572 0.0209 -0.0160 -0.0718 0.0098 2 -0.0098 0.5429 -0.0191 -0.0206 -0.0765 0.0155 0.0104 -0.0540 3 0.0075 -0.0191 0.5321 0.0157 0.0155 -0.0675 0.0680 -0.0314 4 -0.2572 -0.0206 0.0157 0.4180 -0.0974 0.0747 -0.0356 0.0003 5 0.0209 -0.0765 0.0155 -0.0974 0.3235 -0.2092 0.0035 -0.0055 6 -0.0160 0.0155 -0.0675 0.0747 -0.2092 0.2092 0.0266 0.0006 7 -0.0718 0.0104 0.0680 -0.0356 0.0035 0.0266 0.0918 -0.0121 8 0.0098 -0.0540 -0.0314 0.0003 -0.0055 0.0006 -0.0121 0.0528 9 0.0713 -0.0314 -0.2588 0.0127 -0.0004 -0.0023 -0.0820 0.0338 10 -0.0718 -0.0628 -0.0280 -0.0357 -0.0247 -0.0104 -0.0015 0.0083 11 -0.0663 -0.2282 -0.0790 -0.0112 -0.0023 -0.0012 0.0001 -0.0041 12 -0.0285 -0.0794 -0.0852 0.0006 0.0008 -0.0051 -0.0087 -0.0192 13 -0.0640 0.0495 -0.0377 -0.0345 0.0285 -0.0217 -0.0015 -0.0078 14 0.0552 -0.1974 0.1139 0.0056 -0.0036 0.0025 -0.0020 0.0012 15 -0.0422 0.1143 -0.1362 -0.0001 0.0018 -0.0046 -0.0081 0.0182 16 -0.0204 0.0304 -0.0232 -0.0811 0.0824 -0.0629 0.0020 0.0003 17 -0.0066 -0.0041 0.0016 0.1212 -0.2598 0.1980 -0.0020 -0.0007 18 0.0071 0.0016 -0.0040 -0.0916 0.1966 -0.1506 0.0022 -0.0007 9 10 11 12 13 14 15 16 1 0.0713 -0.0718 -0.0663 -0.0285 -0.0640 0.0552 -0.0422 -0.0204 2 -0.0314 -0.0628 -0.2282 -0.0794 0.0495 -0.1974 0.1143 0.0304 3 -0.2588 -0.0280 -0.0790 -0.0852 -0.0377 0.1139 -0.1362 -0.0232 4 0.0127 -0.0357 -0.0112 0.0006 -0.0345 0.0056 -0.0001 -0.0811 5 -0.0004 -0.0247 -0.0023 0.0008 0.0285 -0.0036 0.0018 0.0824 6 -0.0023 -0.0104 -0.0012 -0.0051 -0.0217 0.0025 -0.0046 -0.0629 7 -0.0820 -0.0015 0.0001 -0.0087 -0.0015 -0.0020 -0.0081 0.0020 8 0.0338 0.0083 -0.0041 -0.0192 -0.0078 0.0012 0.0182 0.0003 9 0.2675 0.0027 0.0024 -0.0068 0.0047 -0.0069 -0.0104 -0.0022 10 0.0027 0.0918 0.0760 0.0338 -0.0016 0.0070 0.0036 0.0020 11 0.0024 0.0760 0.2357 0.0864 -0.0066 -0.0152 -0.0124 0.0022 12 -0.0068 0.0338 0.0864 0.0848 0.0063 0.0150 0.0020 0.0002 13 0.0047 -0.0016 -0.0066 0.0063 0.0860 -0.0617 0.0475 -0.0016 14 -0.0069 0.0070 -0.0152 0.0150 -0.0617 0.2030 -0.1239 -0.0035 15 -0.0104 0.0036 -0.0124 0.0020 0.0475 -0.1239 0.1385 0.0027 16 -0.0022 0.0020 0.0022 0.0002 -0.0016 -0.0035 0.0027 0.1104 17 0.0031 -0.0026 -0.0033 -0.0014 -0.0033 0.0009 -0.0018 -0.1152 18 -0.0029 0.0016 0.0024 -0.0004 0.0028 -0.0019 -0.0001 0.0883 17 18 1 -0.0066 0.0071 2 -0.0041 0.0016 3 0.0016 -0.0040 4 0.1212 -0.0916 5 -0.2598 0.1966 6 0.1980 -0.1506 7 -0.0020 0.0022 8 -0.0007 -0.0007 9 0.0031 -0.0029 10 -0.0026 0.0016 11 -0.0033 0.0024 12 -0.0014 -0.0004 13 -0.0033 0.0028 14 0.0009 -0.0019 15 -0.0018 -0.0001 16 -0.1152 0.0883 17 0.2584 -0.1981 18 -0.1981 0.1528 finite difference derivative dipole; delta = 1.00000000000000002E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.7254 [ 3.4844] d_dipole_x/ = 0.0006 [ 0.0030] d_dipole_x/ = -0.0005 [ -0.0022] d_dipole_x/ = -0.9008 [ -4.3265] d_dipole_x/ = 0.0716 [ 0.3437] d_dipole_x/ = -0.0543 [ -0.2609] d_dipole_x/ = -0.0358 [ -0.1721] d_dipole_x/ = 0.0024 [ 0.0115] d_dipole_x/ = 0.0945 [ 0.4537] d_dipole_x/ = -0.0360 [ -0.1729] d_dipole_x/ = -0.0879 [ -0.4222] d_dipole_x/ = -0.0188 [ -0.0905] d_dipole_x/ = 0.0201 [ 0.0968] d_dipole_x/ = 0.0499 [ 0.2399] d_dipole_x/ = -0.0300 [ -0.1439] d_dipole_x/ = 0.3197 [ 1.5356] d_dipole_x/ = -0.0391 [ -0.1879] d_dipole_x/ = 0.0389 [ 0.1871] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0008 [ 0.0039] d_dipole_y/ = 0.1911 [ 0.9180] d_dipole_y/ = 0.0569 [ 0.2731] d_dipole_y/ = 0.0430 [ 0.2063] d_dipole_y/ = -0.3770 [ -1.8109] d_dipole_y/ = -0.1031 [ -0.4952] d_dipole_y/ = 0.0024 [ 0.0114] d_dipole_y/ = 0.0826 [ 0.3966] d_dipole_y/ = -0.0217 [ -0.1041] d_dipole_y/ = -0.0041 [ -0.0198] d_dipole_y/ = -0.0683 [ -0.3279] d_dipole_y/ = -0.0410 [ -0.1967] d_dipole_y/ = -0.0092 [ -0.0441] d_dipole_y/ = 0.0165 [ 0.0793] d_dipole_y/ = 0.0345 [ 0.1659] d_dipole_y/ = -0.0384 [ -0.1843] d_dipole_y/ = 0.2269 [ 1.0900] d_dipole_y/ = 0.0704 [ 0.3384] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0006 [ -0.0029] d_dipole_z/ = 0.0568 [ 0.2730] d_dipole_z/ = 0.2211 [ 1.0621] d_dipole_z/ = -0.0327 [ -0.1570] d_dipole_z/ = -0.1027 [ -0.4931] d_dipole_z/ = -0.4344 [ -2.0867] d_dipole_z/ = 0.0050 [ 0.0239] d_dipole_z/ = -0.0165 [ -0.0794] d_dipole_z/ = -0.0947 [ -0.4548] d_dipole_z/ = -0.0036 [ -0.0171] d_dipole_z/ = -0.0560 [ -0.2688] d_dipole_z/ = 0.0637 [ 0.3061] d_dipole_z/ = 0.0069 [ 0.0333] d_dipole_z/ = 0.0478 [ 0.2294] d_dipole_z/ = 0.0603 [ 0.2896] d_dipole_z/ = 0.0292 [ 0.1401] d_dipole_z/ = 0.0794 [ 0.3816] d_dipole_z/ = 0.2804 [ 1.3468] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.fd_ddipole Deleting state for pspw with suffix hess /home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- C 1 -1.2381264D+00 4.5934348D-02 -3.5033379D-02 1.2000000D+01 O 2 1.4098222D+00 8.9800744D-02 -6.8347174D-02 1.5994910D+01 H 3 -2.0121918D+00 3.2957430D-01 1.8591545D+00 1.0078250D+00 H 4 -2.0122744D+00 -1.7058905D+00 -8.0928216D-01 1.0078250D+00 H 5 -1.8830525D+00 1.5948968D+00 -1.2166030D+00 1.0078250D+00 H 6 2.0323606D+00 -1.2511002D+00 9.5425377D-01 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.83333D+01 2 -8.13627D-01 4.52409D+01 3 6.20899D-01 -1.58988D+00 4.43414D+01 4 -1.85656D+01 -1.48867D+00 1.13458D+00 2.61328D+01 5 1.51042D+00 -5.52132D+00 1.12147D+00 -6.09089D+00 2.02265D+01 6 -1.15186D+00 1.12076D+00 -4.86964D+00 4.66830D+00 -1.30800D+01 1.30818D+01 7 -2.06388D+01 2.98416D+00 1.95555D+01 -8.87720D+00 8.83345D-01 6.61297D+00 9.11118D+01 8 2.80892D+00 -1.55346D+01 -9.03515D+00 8.32145D-02 -1.35815D+00 1.42964D-01 -1.20214D+01 5.23478D+01 9 2.05043D+01 -9.01537D+00 -7.44140D+01 3.17152D+00 -1.08932D-01 -5.83171D-01 -8.13536D+01 3.35620D+01 2.65423D+02 10 -2.06504D+01 -1.80708D+01 -8.04897D+00 -8.88396D+00 -6.14889D+00 -2.59990D+00 -1.45938D+00 8.26006D+00 2.65522D+00 9.11044D+01 11 -1.90504D+01 -6.56335D+01 -2.27088D+01 -2.78567D+00 -5.68650D-01 -2.90142D-01 9.89108D-02 -4.06678D+00 2.34372D+00 7.54209D+01 12 -8.20890D+00 -2.28353D+01 -2.45094D+01 1.60211D-01 2.07938D-01 -1.26889D+00 -8.65475D+00 -1.90339D+01 -6.76834D+00 3.35165D+01 13 -1.84159D+01 1.42250D+01 -1.08507D+01 -8.58538D+00 7.09939D+00 -5.41456D+00 -1.53492D+00 -7.73447D+00 4.68952D+00 -1.54881D+00 14 1.58861D+01 -5.67727D+01 3.27409D+01 1.40662D+00 -8.98810D-01 6.28465D-01 -2.01777D+00 1.19767D+00 -6.88282D+00 6.94614D+00 15 -1.21286D+01 3.28580D+01 -3.91535D+01 -2.74122D-02 4.43031D-01 -1.13986D+00 -8.01124D+00 1.80896D+01 -1.02839D+01 3.58521D+00 16 -5.87222D+00 8.75295D+00 -6.67686D+00 -2.01878D+01 2.05276D+01 -1.56622D+01 1.95331D+00 3.34096D-01 -2.17975D+00 1.93662D+00 17 -1.90060D+00 -1.16812D+00 4.53173D-01 3.01767D+01 -6.47132D+01 4.93207D+01 -2.02720D+00 -7.27048D-01 3.04876D+00 -2.57054D+00 18 2.03349D+00 4.49163D-01 -1.16024D+00 -2.28227D+01 4.89618D+01 -3.75161D+01 2.21168D+00 -6.53769D-01 -2.88218D+00 1.56465D+00 11 12 13 14 15 16 17 18 ----- ----- ----- ----- ----- 11 2.33903D+02 12 8.57608D+01 8.41235D+01 13 -6.56662D+00 6.21467D+00 8.53660D+01 14 -1.50458D+01 1.49140D+01 -6.12001D+01 2.01405D+02 15 -1.22728D+01 1.93822D+00 4.71175D+01 -1.22978D+02 1.37460D+02 16 2.19114D+00 2.47166D-01 -1.55484D+00 -3.51183D+00 2.68295D+00 1.09557D+02 17 -3.24486D+00 -1.36448D+00 -3.23221D+00 9.27324D-01 -1.75057D+00 -1.14273D+02 2.56393D+02 18 2.41998D+00 -3.60366D-01 2.80763D+00 -1.87825D+00 -6.90864D-02 8.76423D+01 -1.96605D+02 1.51571D+02 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -323.07 -300.81 -253.82 151.16 289.04 335.80 1 -0.13599 -0.00891 -0.10973 -0.02721 -0.00504 -0.02122 2 -0.02116 -0.19286 0.00863 0.05878 0.09361 0.06944 3 0.13045 -0.03475 -0.14865 0.01708 0.04860 -0.11895 4 -0.13294 -0.00913 -0.10280 -0.02632 -0.00355 -0.01106 5 -0.01131 -0.12868 0.04297 0.03825 -0.16913 -0.08810 6 0.06436 0.00550 -0.12182 0.06853 -0.11767 0.14456 7 -0.11204 -0.04095 -0.15440 -0.04907 0.09838 -0.15874 8 -0.03634 -0.19221 0.02115 0.03789 0.06180 0.09871 9 0.15076 -0.04784 -0.16833 0.01335 0.09265 -0.17223 10 -0.17084 0.04678 -0.09890 -0.04338 -0.17247 -0.05218 11 -0.02562 -0.24347 0.00132 0.08315 0.18665 0.11333 12 0.16513 0.00616 -0.15119 -0.02160 -0.00763 -0.18888 13 -0.19425 -0.03738 -0.12521 -0.00337 0.05845 0.14078 14 -0.01477 -0.25477 -0.01259 0.07442 0.20615 0.10566 15 0.16753 -0.09566 -0.17391 0.02519 0.16084 -0.15068 16 -0.09375 -0.00521 -0.07343 -0.05351 -0.07480 -0.20486 17 0.09763 -0.25693 0.06364 -0.56399 -0.14090 -0.05401 18 0.19441 -0.15986 -0.10742 -0.69974 -0.03937 0.29963 7 8 9 10 11 12 Frequency 581.40 1079.03 1108.42 1187.09 1300.73 1382.54 1 -0.00005 -0.18105 -0.03119 -0.00660 -0.00561 0.12382 2 -0.04309 0.00441 -0.06196 -0.07692 0.08882 -0.01372 3 -0.01920 0.00771 0.04627 -0.10110 -0.06663 0.00952 4 -0.00053 0.17981 0.00190 0.00986 -0.00875 0.01653 5 0.01936 0.00757 -0.00945 0.02137 -0.05198 0.00661 6 0.00985 -0.00789 0.00754 0.02738 0.03901 -0.00656 7 -0.01454 -0.14714 -0.28832 0.49449 0.03325 -0.47432 8 -0.58418 -0.03976 0.27690 0.23263 -0.27211 0.03654 9 0.05928 0.01479 -0.10787 0.05888 0.01205 -0.22386 10 0.03084 -0.11425 -0.29198 -0.50817 0.05389 -0.43903 11 0.17777 -0.01254 0.17503 -0.00460 -0.09408 0.20444 12 -0.52666 0.00545 -0.22429 0.25234 0.25902 0.03613 13 -0.01352 -0.19458 0.42520 -0.01359 -0.37815 -0.48096 14 0.31608 -0.02503 0.06577 0.23762 0.00208 -0.15332 15 0.44879 -0.01106 -0.06575 0.31323 0.01349 0.14221 16 0.02543 -0.04844 0.57723 0.00198 0.66245 -0.10587 17 0.03242 -0.07431 0.17122 -0.00711 0.15957 -0.03674 18 0.01151 0.05279 -0.13228 -0.00366 -0.12328 0.02757 13 14 15 16 17 18 Frequency 1449.85 1468.69 2866.78 2980.95 3054.50 3613.17 1 0.00400 -0.01257 0.04599 0.00197 0.00719 -0.00003 2 0.01709 -0.02635 0.00965 0.05407 -0.06970 0.00267 3 0.02789 0.00940 -0.01278 0.07157 0.05228 -0.00214 4 -0.00402 -0.00384 0.00317 -0.00020 -0.00049 -0.02330 5 0.00380 -0.02227 0.00342 0.00121 0.00035 0.04370 6 0.01576 0.01283 -0.00245 0.00144 -0.00008 -0.03338 7 0.43539 0.18501 -0.23360 0.23288 0.09236 0.01243 8 -0.18665 0.57958 0.09911 -0.07896 -0.05188 -0.00215 9 0.21748 -0.01003 0.61196 -0.59446 -0.23572 -0.02304 10 -0.34700 0.35694 -0.20936 -0.24985 0.09674 0.01256 11 0.30722 0.03913 -0.51652 -0.59260 0.22422 0.02218 12 -0.33376 -0.44526 -0.23303 -0.26016 0.11997 0.00782 13 -0.12799 -0.46803 -0.11658 -0.00767 -0.26702 0.02105 14 -0.39691 -0.04577 0.30401 0.03362 0.65500 -0.02677 15 -0.44910 0.19569 -0.22686 0.00288 -0.50924 0.02008 16 0.03083 0.11423 0.00862 0.00054 -0.00537 0.35672 17 0.01732 0.01279 -0.03737 -0.00097 -0.02188 -0.71183 18 0.01130 -0.01501 0.02832 0.00299 0.01644 0.54641 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -323.067 || 0.021 0.149 0.342 2 -300.809 || 0.001 0.320 0.335 3 -253.825 || 0.045 -0.006 0.068 4 151.162 || 0.089 0.891 1.303 5 289.036 || -0.116 0.310 0.291 6 335.802 || -0.353 0.231 -0.045 7 581.395 || 0.041 -0.144 -0.019 8 1079.028 || -1.422 -0.030 0.015 9 1108.425 || 0.774 0.091 -0.091 10 1187.095 || -0.040 -0.033 -0.006 11 1300.727 || 0.920 0.036 -0.001 12 1382.542 || 0.076 -0.026 0.063 13 1449.847 || 0.014 -0.195 -0.452 14 1468.690 || -0.020 0.350 -0.171 15 2866.780 || 0.863 0.152 -0.204 16 2980.951 || 0.022 0.353 0.465 17 3054.503 || -0.015 -0.182 0.132 18 3613.170 || 0.876 -0.729 0.572 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -323.067 || 0.006054 0.140 5.902 2.520 2 -300.809 || 0.009297 0.214 9.063 3.869 3 -253.825 || 0.000289 0.007 0.282 0.120 4 151.162 || 0.108291 2.498 105.567 45.067 5 289.036 || 0.008418 0.194 8.206 3.503 6 335.802 || 0.007786 0.180 7.590 3.240 7 581.395 || 0.000982 0.023 0.957 0.409 8 1079.028 || 0.087675 2.023 85.470 36.488 9 1108.425 || 0.026701 0.616 26.030 11.112 10 1187.095 || 0.000117 0.003 0.114 0.049 11 1300.727 || 0.036777 0.848 35.852 15.306 12 1382.542 || 0.000457 0.011 0.446 0.190 13 1449.847 || 0.010502 0.242 10.238 4.371 14 1468.690 || 0.006581 0.152 6.416 2.739 15 2866.780 || 0.035054 0.809 34.173 14.589 16 2980.951 || 0.014816 0.342 14.443 6.166 17 3054.503 || 0.002206 0.051 2.151 0.918 18 3613.170 || 0.070510 1.627 68.737 29.344 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:5.8037D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 3.88526D+01 2 -8.03734D-01 4.55029D+01 3 6.35774D-01 -1.56013D+00 4.47240D+01 4 -1.80933D+01 -1.41123D+00 9.58138D-01 2.65653D+01 5 1.22677D+00 -5.12129D+00 9.78796D-01 -6.29353D+00 2.01258D+01 6 -9.68451D-01 9.66276D-01 -4.50124D+00 4.78872D+00 -1.33143D+01 1.28528D+01 7 -1.93882D+01 3.41136D+00 1.98201D+01 -8.08640D+00 9.30102D-01 8.31855D+00 9.25825D+01 8 2.91305D+00 -1.48464D+01 -8.86962D+00 4.59454D-01 5.90562D-01 5.06419D-01 -1.25611D+01 4.83918D+01 9 2.02871D+01 -8.87336D+00 -7.35736D+01 2.18105D+00 -1.55940D-01 1.56823D+00 -8.45325D+01 3.29041D+01 2.64500D+02 10 -1.95887D+01 -1.80708D+01 -8.40640D+00 -7.80298D+00 -7.68361D+00 -3.05530D+00 3.30389D+00 8.93247D+00 3.50327D+00 9.23687D+01 11 -1.87260D+01 -6.49247D+01 -2.25343D+01 -2.24788D+00 1.42061D+00 -9.73298D-02 -7.37220D-01 -2.96599D+00 1.94743D+00 7.86340D+01 12 -8.32905D+00 -2.26924D+01 -2.36094D+01 -7.38420D-01 7.56886D-01 7.23542D-01 -9.95640D+00 -2.47378D+01 -7.17412D+00 3.45419D+01 13 -1.67399D+01 1.40119D+01 -1.06526D+01 -6.79441D+00 7.47264D+00 -5.65714D+00 1.92727D+00 -7.99958D+00 5.54058D+00 2.05086D+00 14 1.58680D+01 -5.63206D+01 3.30481D+01 1.63655D+00 4.19918D-01 1.98327D-01 -1.88329D+00 3.45956D+00 -5.98626D+00 7.43676D+00 15 -1.21464D+01 3.31640D+01 -3.83882D+01 -8.32324D-01 -1.97106D-02 1.68165D-01 -8.94785D+00 2.23174D+01 -1.06049D+01 3.64396D+00 16 -6.26862D+00 9.04301D+00 -6.77199D+00 -2.07137D+01 2.01200D+01 -1.53417D+01 1.30261D+00 -2.54058D-01 -3.20348D+00 9.55447D-01 17 -2.16887D+00 -5.19595D-01 -1.60058D-01 3.00937D+01 -6.49368D+01 4.90999D+01 -2.95097D-01 -8.71114D-03 2.37464D+00 -2.03771D+00 18 1.85262D+00 -6.42790D-02 -8.22614D-01 -2.29938D+01 4.90829D+01 -3.81311D+01 1.90532D+00 -1.89546D+00 9.06835D-01 -5.10052D-01 11 12 13 14 15 16 17 18 ----- ----- ----- ----- ----- 11 2.35164D+02 12 8.48072D+01 8.02360D+01 13 -7.29282D+00 6.28821D+00 8.53371D+01 14 -1.44270D+01 1.68625D+01 -6.34864D+01 2.00793D+02 15 -1.17272D+01 5.43223D+00 4.81963D+01 -1.22491D+02 1.34857D+02 16 2.96766D+00 8.08479D-01 -4.48444D+00 -3.34137D+00 2.33601D+00 1.06376D+02 17 6.00812D-01 -1.64422D+00 6.59462D-01 2.84246D+00 -2.45711D+00 -1.10730D+02 2.57054D+02 18 3.11781D+00 9.07043D-02 -7.29904D-01 -3.21172D+00 2.10947D+00 8.45449D+01 -1.93325D+02 1.51638D+02 center of mass -------------- x = 0.11824631 y = 0.02956853 z = -0.02247915 moments of inertia (a.u.) ------------------ 13.935965434101 1.567574172589 -1.198819169760 1.567574172589 72.263380501668 1.246069439327 -1.198819169760 1.246069439327 72.946830435200 Rotational Constants -------------------- A= 4.340888 cm-1 ( 6.245430 K) B= 0.843366 cm-1 ( 1.213389 K) C= 0.814648 cm-1 ( 1.172070 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 31.216 kcal/mol ( 0.049746 au) Thermal correction to Energy = 33.272 kcal/mol ( 0.053022 au) Thermal correction to Enthalpy = 33.864 kcal/mol ( 0.053966 au) Total Entropy = 56.575 cal/mol-K - Translational = 36.308 cal/mol-K (mol. weight = 32.0262) - Rotational = 18.923 cal/mol-K (symmetry # = 1) - Vibrational = 1.344 cal/mol-K Cv (constant volume heat capacity) = 8.732 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 2.773 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 1 0.00223 -0.00572 -0.00449 0.00311 -0.17652 -0.00144 2 -0.00158 0.00286 -0.00573 -0.23584 -0.00560 -0.02766 3 0.01897 0.23532 0.02982 -0.00037 -0.00690 0.00550 4 0.00486 -0.00856 -0.00498 -0.00073 -0.17657 0.00189 5 0.00147 0.00053 0.02227 -0.00371 0.00288 -0.23218 6 0.23251 0.00702 0.02777 -0.00021 0.00075 0.00061 7 -0.15097 0.15652 0.00326 -0.02201 -0.18310 0.02412 8 0.00340 0.07475 -0.51438 -0.29590 0.00261 0.02384 9 -0.04438 0.29086 0.10915 -0.00164 -0.01081 0.00823 10 0.06679 -0.07270 0.00418 0.15688 -0.16848 -0.13833 11 -0.00492 -0.02609 0.19430 -0.30695 -0.01253 0.03558 12 -0.03804 0.36779 -0.43143 0.00678 0.00074 -0.00072 13 0.09572 -0.10623 -0.02180 -0.13261 -0.17807 0.11602 14 -0.00604 -0.04153 0.30341 -0.29730 -0.01441 0.02739 15 -0.03791 0.23199 0.44452 -0.00686 -0.01761 0.01355 16 -0.07606 0.07842 0.01001 0.11675 -0.17523 -0.09979 17 0.00540 0.03892 -0.24481 0.05513 0.01072 -0.28480 18 0.28693 0.00441 -0.33156 0.00542 0.01021 -0.00648 7 8 9 10 11 12 P.Frequency 366.94 1080.86 1097.23 1152.26 1312.79 1415.93 1 0.00105 -0.12842 -0.15048 -0.00368 -0.02351 0.09958 2 -0.00423 0.04038 -0.04716 -0.07897 0.08749 -0.00852 3 -0.00594 -0.02903 0.03898 -0.10339 -0.06753 0.00874 4 0.00001 0.13799 0.10499 0.00249 -0.01591 0.01676 5 0.03931 0.00192 0.00758 0.03101 -0.05640 -0.00050 6 0.05160 -0.00181 -0.00630 0.04049 0.04230 0.00101 7 -0.01531 0.07974 -0.28463 0.51488 0.08151 -0.43014 8 0.22588 -0.17483 0.17745 0.18892 -0.21988 0.05107 9 -0.04162 0.07506 -0.05884 0.07524 0.03291 -0.20821 10 0.01028 0.07838 -0.27740 -0.52111 0.10530 -0.47794 11 -0.09592 -0.11326 0.11115 0.02293 -0.10687 0.25026 12 0.20592 0.13918 -0.16697 0.20965 0.21658 -0.02683 13 -0.00624 -0.43188 0.27233 0.00527 -0.34145 -0.54374 14 -0.18364 -0.06147 0.05942 0.21711 0.01643 -0.19581 15 -0.23293 0.03507 -0.06423 0.28028 0.00972 0.10505 16 -0.00137 -0.38712 0.41519 0.00528 0.68710 0.00010 17 -0.51988 -0.16170 0.09320 0.01923 0.16363 0.00390 18 -0.67956 0.12517 -0.07410 0.02329 -0.12653 0.00995 13 14 15 16 17 18 P.Frequency 1445.29 1471.26 2876.00 2983.82 3051.98 3592.14 1 0.00676 -0.01861 0.04513 0.00257 0.00669 0.00041 2 -0.02111 -0.02856 0.00797 0.05166 -0.07096 0.00294 3 -0.02957 0.01109 -0.01283 0.07217 0.05030 -0.00235 4 0.00533 -0.00430 0.00306 0.00008 -0.00050 -0.02360 5 -0.00318 -0.01899 0.00239 0.00061 0.00165 0.04431 6 -0.01499 0.01134 -0.00174 0.00041 -0.00111 -0.03384 7 -0.43728 0.22228 -0.24438 0.23973 0.09012 0.00574 8 0.21539 0.60817 0.09731 -0.07526 -0.05279 -0.00334 9 -0.23244 0.00719 0.61394 -0.59281 -0.22375 -0.01270 10 0.25918 0.35462 -0.21537 -0.25563 0.10668 0.00565 11 -0.27852 0.04853 -0.50693 -0.59296 0.24594 0.01333 12 0.34809 -0.48629 -0.22550 -0.25216 0.12646 0.00647 13 0.04987 -0.37836 -0.12470 -0.01748 -0.27199 0.00921 14 0.39791 -0.02321 0.30747 0.05058 0.65210 -0.03304 15 0.50031 0.18080 -0.23048 -0.01814 -0.50246 0.02491 16 -0.03691 0.09127 -0.00145 0.00146 0.00346 0.34902 17 -0.03303 0.00783 -0.03068 -0.00716 -0.02651 -0.71511 18 -0.02596 -0.01368 0.02241 -0.00275 0.01845 0.54631 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.124 0.005 -0.093 2 0.000 || 0.171 0.069 0.309 3 0.000 || 0.012 -0.529 -0.572 4 0.000 || 0.200 -0.210 0.013 5 0.000 || -0.077 0.009 0.002 6 0.000 || 0.170 -0.102 0.019 7 366.939 || 0.033 0.867 1.269 8 1080.857 || -1.605 -0.056 0.049 9 1097.230 || -0.278 0.035 -0.050 10 1152.259 || 0.007 -0.051 -0.031 11 1312.788 || 0.933 0.067 -0.025 12 1415.928 || 0.120 0.002 -0.002 13 1445.289 || -0.010 0.184 0.435 14 1471.261 || -0.054 0.352 -0.192 15 2875.999 || 0.841 0.154 -0.214 16 2983.818 || 0.031 0.342 0.457 17 3051.976 || -0.009 -0.201 0.125 18 3592.138 || 0.876 -0.730 0.567 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.001052 0.024 1.025 0.438 2 0.000 || 0.005629 0.130 5.488 2.343 3 0.000 || 0.026302 0.607 25.640 10.946 4 0.000 || 0.003652 0.084 3.560 1.520 5 0.000 || 0.000259 0.006 0.252 0.108 6 0.000 || 0.001710 0.039 1.667 0.712 7 366.939 || 0.102414 2.363 99.838 42.622 8 1080.857 || 0.111960 2.583 109.144 46.594 9 1097.230 || 0.003515 0.081 3.427 1.463 10 1152.259 || 0.000154 0.004 0.150 0.064 11 1312.788 || 0.037935 0.875 36.981 15.787 12 1415.928 || 0.000626 0.014 0.610 0.261 13 1445.289 || 0.009669 0.223 9.426 4.024 14 1471.261 || 0.007103 0.164 6.924 2.956 15 2875.999 || 0.033686 0.777 32.839 14.019 16 2983.818 || 0.014173 0.327 13.816 5.898 17 3051.976 || 0.002431 0.056 2.370 1.012 18 3592.138 || 0.070246 1.621 68.479 29.234 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 1085.0s wall: 1122.4s NWChem Input Module ------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassmann/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:45:44 2017 <<< ================ input data ======================== input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 processor grid : 32 x 1 parallel mapping :2d hilbert parallel mapping : balanced number of threads : 1 parallel io : off options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: C valence charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 2: O valence charge: 6.0000 lmax= 2 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.700 0.700 0.700 3: H valence charge: 1.0000 lmax= 1 comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp pseudpotential type : 0 highest angular component : 1 local potential used : 1 number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.800 total charge: 0.000 atomic composition: C : 1 O : 1 H : 4 number of electrons: spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 7 ( 7 per task) (Fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=0.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Thu Sep 7 10:46:05 2017 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2396006058E+02 -0.10752E-07 0.10383E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Thu Sep 7 10:46:06 2017 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 7.00000 (real space) total energy : -0.2396006058E+02 ( -0.39933E+01/ion) total orbital energy: -0.6692980650E+01 ( -0.95614E+00/electron) hartree energy : 0.4477682842E+02 ( 0.63967E+01/electron) exc-corr energy : -0.6546331350E+01 ( -0.93519E+00/electron) ion-ion energy : 0.2548321575E+02 ( 0.42472E+01/ion) kinetic (planewave) : 0.1743554529E+02 ( 0.24908E+01/electron) V_local (planewave) : -0.1034985434E+03 ( -0.14786E+02/electron) V_nl (planewave) : -0.1610775288E+01 ( -0.23011E+00/electron) V_Coul (planewave) : 0.8955365683E+02 ( 0.12793E+02/electron) V_xc. (planewave) : -0.8572864084E+01 ( -0.12247E+01/electron) Virial Coefficient : -0.1383869878E+01 orbital energies: -0.2353096E+00 ( -6.403eV) -0.2946354E+00 ( -8.018eV) -0.3884279E+00 ( -10.570eV) -0.3974052E+00 ( -10.814eV) -0.4701316E+00 ( -12.793eV) -0.6200975E+00 ( -16.874eV) -0.9404832E+00 ( -25.592eV) == Virtual Orbital Calculation == random planewave guess, initial psi:pspw-lda-C1H4O1-76940.emovecs - spin, nalpha, nbeta: 1 8 0 input epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs orbital 1 current e=-0.259E-01 (error=0.918E-07) iterations 95( 51 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e=-0.227E-02 (error=0.248E-05) iterations 121( 103 preconditioned, Ep,Sp= 20.0 200.0) orbital 2 current e=-0.230E-02 (error=0.968E-07) iterations 53( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.147E-01 (error=0.389E-05) iterations 121( 109 preconditioned, Ep,Sp= 20.0 200.0) orbital 3 current e= 0.146E-01 (error=0.995E-07) iterations 85( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.207E-01 (error=0.280E-05) iterations 121( 91 preconditioned, Ep,Sp= 20.0 200.0) orbital 4 current e= 0.206E-01 (error=0.797E-07) iterations 120( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.234E-01 (error=0.486E-06) iterations 121( 67 preconditioned, Ep,Sp= 20.0 200.0) orbital 5 current e= 0.234E-01 (error=0.985E-07) iterations 28( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.349E-01 (error=0.455E-05) iterations 121( 55 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.340E-01 (error=0.174E-04) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.332E-01 (error=0.441E-06) iterations 121( 12 preconditioned, Ep,Sp= 20.0 200.0) orbital 6 current e= 0.332E-01 (error=0.958E-07) iterations 88( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.353E-01 (error=0.145E-04) iterations 121( 67 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.350E-01 (error=0.456E-06) iterations 121( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 7 current e= 0.350E-01 (error=0.883E-07) iterations 56( 1 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.347E-01 (error=0.585E-05) iterations 121( 93 preconditioned, Ep,Sp= 20.0 200.0) orbital 8 current e= 0.346E-01 (error=0.990E-07) iterations 103( 1 preconditioned, Ep,Sp= 20.0 200.0) virtual orbital energies: 0.3498286E-01 ( 0.952eV) 0.3456108E-01 ( 0.940eV) 0.3318803E-01 ( 0.903eV) 0.2343543E-01 ( 0.638eV) 0.2059199E-01 ( 0.560eV) 0.1462450E-01 ( 0.398eV) -0.2295738E-02 ( -0.062eV) -0.2585700E-01 ( -0.704eV) output epsi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs Total PSPW energy : -0.2396006058E+02 === Spin Contamination === = 0.0000000000000000 = 0.0000000000000000 == Center of Charge == spin up ( -0.0031, 0.0085, -0.0064 ) spin down ( -0.0031, 0.0085, -0.0064 ) total ( -0.0031, 0.0085, -0.0064 ) ionic ( -0.0263, -0.0221, 0.0170 ) == Molecular Dipole wrt Center of Mass == mu = ( -0.3260, -0.4285, 0.3268 ) au |mu| = 0.6298 au, 1.6008 Debye output psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs == Timing == cputime in seconds prologue : 0.205460E+02 main loop : 0.506711E+02 epilogue : 0.460262E+00 total : 0.716774E+02 cputime/step: 0.101342E+02 ( 5 evalulations, 1 linesearches) Time spent doing total step percent total time : 0.717110E+02 0.143422E+02 100.0 % i/o time : 0.152592E+01 0.305185E+00 2.1 % FFTs : 0.264871E+02 0.529743E+01 36.9 % dot products : 0.405924E+01 0.811848E+00 5.7 % geodesic : 0.227671E-01 0.455341E-02 0.0 % fmf_dgemm : 0.199718E-01 0.399437E-02 0.0 % m_diagonalize : 0.261783E-03 0.523565E-04 0.0 % exchange correlation : 0.140556E+00 0.281112E-01 0.2 % local pseudopotentials : 0.970001E-01 0.194000E-01 0.1 % non-local pseudopotentials : 0.118851E+02 0.237702E+01 16.6 % structure factors : 0.158065E+01 0.316130E+00 2.2 % phase factors : 0.410070E-04 0.820140E-05 0.0 % masking and packing : 0.494945E+01 0.989890E+00 6.9 % queue fft : 0.241462E+00 0.482924E-01 0.3 % queue fft (serial) : 0.970718E-01 0.194144E-01 0.1 % queue fft (message passing): 0.138806E+00 0.277611E-01 0.2 % non-local psp FFM : 0.362913E+01 0.725826E+00 5.1 % non-local psp FMF : 0.666104E+01 0.133221E+01 9.3 % non-local psp FFM A : 0.113321E+01 0.226642E+00 1.6 % non-local psp FFM B : 0.823366E+00 0.164673E+00 1.1 % >>> JOB COMPLETED AT Thu Sep 7 10:46:56 2017 <<< Task times cpu: 71.1s wall: 71.7s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:46:56 2017 <<< ============ PSPW DPLOT input data ================= input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.movecs number of processors used: 32 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 7 spin down= 7 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) writing orbital 1 to filename: homo-restricted.cube writing total density to filename: density.cube ----------------- cputime in seconds total : 27.414268016815186 >>> JOB COMPLETED AT Thu Sep 7 10:47:24 2017 <<< Task times cpu: 27.3s wall: 27.4s NWChem Input Module ------------------- >>>> PSPW Parallel Module - pspw_dplot <<<< **************************************************** * * * pspw DPLOT * * * * [ Generates density and orbital grids ] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.00 08/22/01 * * * **************************************************** >>> JOB STARTED AT Thu Sep 7 10:47:24 2017 <<< ============ PSPW DPLOT input data ================= input psi filename:/home/bylaska/Projects/Work/RUNARROWS/pspw-lda-C1H4O1-76940.emovecs number of processors used: 32 parallel mapping :2d hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 8 spin down= 8 ( Fourier space) ncell = 0 0 0 position tolerance = 0.100000E-02 origin=< 0.000 0.000 0.000 > supercell: lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > volume : 13718.0 density cutoff=100.000 fft=100x100x100( 282860 waves 8839 per task) wavefnc cutoff= 50.000 fft=100x100x100( 115733 waves 3616 per task) writing orbital 1 to filename: lumo-restricted.cube ----------------- cputime in seconds total : 23.316163063049316 >>> JOB COMPLETED AT Thu Sep 7 10:47:47 2017 <<< Task times cpu: 23.2s wall: 23.3s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 304 14 current total bytes 0 0 maximum total bytes 46899960 8160760 maximum total K-bytes 46900 8161 maximum total M-bytes 47 9 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1502.7s wall: 1544.8s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME