argument 1 = h2o_aug_d.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 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 = primary program = nwchem date = Thu Sep 17 13:00:16 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = h2o_aug_d.nw prefix = H2O_aug_VDZ. data base = ./H2O_aug_VDZ.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 26214396 doubles = 200.0 Mbytes stack = 78643201 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715197 doubles = 1600.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97000 2 Stretch 1 3 0.97000 3 Bend 2 1 3 109.47100 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11200626 H 0.79200061 0.00000000 0.44802503 H -0.79200061 0.00000000 0.44802503 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83303 | 0.97000 3 H | 1 O | 1.83303 | 0.97000 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Attempting to read a basis set from a non-existing file: /usr/share/nwchem/libraries/aug_cc-pvdz ------------------------------------------------------------------------ bas_tag_lib: failed opening basis file 0 ------------------------------------------------------------------------ input error at line 12: at end of line looking for character string O library aug_cc-pVDZ ------------------------------------------------------------------------ current input line : 12: O library aug_cc-pVDZ ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the specified basis set ------------------------------------------------------------------------ For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki For further details see manual section: