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refernce output
This commit is contained in:
Edoardo Apra
parent
91cb33fb24
commit
4ee8c0f4e4
1 changed files with 816 additions and 0 deletions
816
QA/tests/m08hx_ch3/m08hx_ch3.out
Normal file
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QA/tests/m08hx_ch3/m08hx_ch3.out
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@ -0,0 +1,816 @@
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argument 1 = m08hx_ch3.nw
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|
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============================== echo of input deck ==============================
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echo
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title m08hx_ch3
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|
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start m08hx_ch3
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geometry units angstroms
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C 0.000000 0.000000 0.000000
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H 0.000000 1.078000 0.000000
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H 0.933000 -0.539000 0.000000
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H -0.933000 -0.539000 0.000000
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end
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|
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basis
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H library 6-31+G*
|
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C library 6-31+G*
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end
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|
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dft
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mult 2
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iterations 50
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print intermediate energy info
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xc m08-hx
|
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decomp
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grid lebedev 99 14
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direct
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end
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task dft
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================================================================================
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|
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|
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|
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Northwest Computational Chemistry Package (NWChem) 6.1
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------------------------------------------------------
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|
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|
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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|
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Copyright (c) 1994-2010
|
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
|
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|
||||
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
|
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in the LICENSE.TXT file
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|
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ACKNOWLEDGMENT
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--------------
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|
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This software and its documentation were developed at the
|
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
|
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for this work was provided by the Department of Energy Office
|
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
|
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|
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|
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Job information
|
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---------------
|
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|
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hostname = moser
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program = /home/edo/nwchem/bin/LINUX64/nwchem
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date = Thu Feb 2 16:12:00 2012
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compiled = Thu_Feb_02_16:11:41_2012
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source = /home/edo/nwchem
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nwchem branch = Development
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input = m08hx_ch3.nw
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prefix = m08hx_ch3.
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data base = ./m08hx_ch3.db
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status = startup
|
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nproc = 2
|
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time left = -1s
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|
||||
|
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|
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Memory information
|
||||
------------------
|
||||
|
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heap = 13107201 doubles = 100.0 Mbytes
|
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stack = 13107201 doubles = 100.0 Mbytes
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global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
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total = 52428802 doubles = 400.0 Mbytes
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verify = yes
|
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hardfail = no
|
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|
||||
|
||||
Directory information
|
||||
---------------------
|
||||
|
||||
0 permanent = .
|
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0 scratch = .
|
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|
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|
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|
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|
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NWChem Input Module
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-------------------
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|
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|
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m08hx_ch3
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---------
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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D3H symmetry detected
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|
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------
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auto-z
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------
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Looking for out-of-plane bends
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|
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 C 6.0000 0.00000000 0.00000000 0.00000000
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2 H 1.0000 0.76202621 0.76202621 0.00000000
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3 H 1.0000 0.27892095 -1.04094716 0.00000000
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4 H 1.0000 -1.04094716 0.27892095 0.00000000
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|
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Atomic Mass
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-----------
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C 12.000000
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H 1.007825
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|
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Effective nuclear repulsion energy (a.u.) 9.6892125313
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|
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Nuclear Dipole moment (a.u.)
|
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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|
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Symmetry information
|
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--------------------
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|
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Group name D3h
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Group number 27
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Group order 12
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No. of unique centers 2
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|
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Symmetry unique atoms
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|
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1 2
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|
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|
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|
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Z-matrix (autoz)
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--------
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|
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Units are Angstrom for bonds and degrees for angles
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|
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Type Name I J K L M Value
|
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 1.07767
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2 Stretch 1 3 1.07767
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3 Stretch 1 4 1.07767
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4 Bend 2 1 3 120.00000
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5 Bend 2 1 4 120.00000
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6 Bend 3 1 4 120.00000
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7 Torsion 2 1 3 4 180.00000
|
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8 Torsion 2 1 4 3 180.00000
|
||||
9 Torsion 3 1 2 4 180.00000
|
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10 Torsion 2 4 1 3 180.00000
|
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11 Torsion 3 2 1 4 180.00000
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12 Torsion 2 3 1 4 180.00000
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|
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|
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XYZ format geometry
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-------------------
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4
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geometry
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C 0.00000000 0.00000000 0.00000000
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H 0.76202621 0.76202621 0.00000000
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H 0.27892095 -1.04094716 0.00000000
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H -1.04094716 0.27892095 0.00000000
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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2 H | 1 C | 2.03650 | 1.07767
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3 H | 1 C | 2.03650 | 1.07767
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4 H | 1 C | 2.03650 | 1.07767
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------------------------------------------------------------------------------
|
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number of included internuclear distances: 3
|
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==============================================================================
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|
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|
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|
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==============================================================================
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internuclear angles
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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2 H | 1 C | 3 H | 120.00
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2 H | 1 C | 4 H | 120.00
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3 H | 1 C | 4 H | 120.00
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------------------------------------------------------------------------------
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number of included internuclear angles: 3
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==============================================================================
|
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|
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|
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|
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Basis "ao basis" -> "" (cartesian)
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-----
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H (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.87311370E+01 0.033495
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1 S 2.82539370E+00 0.234727
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1 S 6.40121700E-01 0.813757
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|
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2 S 1.61277800E-01 1.000000
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|
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C (Carbon)
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----------
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Exponent Coefficients
|
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-------------- ---------------------------------------------------------
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1 S 3.04752490E+03 0.001835
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1 S 4.57369510E+02 0.014037
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1 S 1.03948690E+02 0.068843
|
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1 S 2.92101550E+01 0.232184
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1 S 9.28666300E+00 0.467941
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1 S 3.16392700E+00 0.362312
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|
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2 S 7.86827240E+00 -0.119332
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2 S 1.88128850E+00 -0.160854
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2 S 5.44249300E-01 1.143456
|
||||
|
||||
3 P 7.86827240E+00 0.068999
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||||
3 P 1.88128850E+00 0.316424
|
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3 P 5.44249300E-01 0.744308
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||||
|
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4 S 1.68714400E-01 1.000000
|
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|
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5 P 1.68714400E-01 1.000000
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||||
|
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6 S 4.38000000E-02 1.000000
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||||
|
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7 P 4.38000000E-02 1.000000
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8 D 8.00000000E-01 1.000000
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|
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|
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|
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Summary of "ao basis" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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H 6-31+G* 2 2 2s
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C 6-31+G* 8 19 4s3p1d
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|
||||
|
||||
|
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NWChem DFT Module
|
||||
-----------------
|
||||
|
||||
|
||||
m08hx_ch3
|
||||
|
||||
|
||||
Caching 1-el integrals
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Rotation of axis
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||||
|
||||
General Information
|
||||
-------------------
|
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SCF calculation type: DFT
|
||||
Wavefunction type: spin polarized.
|
||||
No. of atoms : 4
|
||||
No. of electrons : 9
|
||||
Alpha electrons : 5
|
||||
Beta electrons : 4
|
||||
Charge : 0
|
||||
Spin multiplicity: 2
|
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Use of symmetry is: on ; symmetry adaption is: on
|
||||
Maximum number of iterations: 50
|
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This is a Direct SCF calculation.
|
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AO basis - number of functions: 25
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number of shells: 14
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||||
Convergence on energy requested: 1.00D-06
|
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Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
|
||||
|
||||
XC Information
|
||||
--------------
|
||||
M08-HX Method XC Functional
|
||||
Hartree-Fock (Exact) Exchange 0.522
|
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M08-HX gradient correction 1.000
|
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M08-HX Correlation Potential 1.000
|
||||
|
||||
Grid Information
|
||||
----------------
|
||||
Grid used for XC integration: lebedev
|
||||
Radial quadrature: Mura-Knowles
|
||||
Angular quadrature: Lebedev.
|
||||
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
|
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--- ---------- --------- --------- ---------
|
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C 0.70 99 7.0 590
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H 0.35 99 6.0 590
|
||||
Grid pruning is: on
|
||||
Number of quadrature shells: 198
|
||||
Spatial weights used: Erf1
|
||||
|
||||
Convergence Information
|
||||
-----------------------
|
||||
Convergence aids based upon iterative change in
|
||||
total energy or number of iterations.
|
||||
Levelshifting, if invoked, occurs when the
|
||||
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
|
||||
DIIS, if invoked, will attempt to extrapolate
|
||||
using up to (NFOCK): 10 stored Fock matrices.
|
||||
|
||||
Damping( 0%) Levelshifting(0.5) DIIS
|
||||
--------------- ------------------- ---------------
|
||||
dE on: start ASAP start
|
||||
dE off: 2 iters 50 iters 50 iters
|
||||
|
||||
|
||||
Screening Tolerance Information
|
||||
-------------------------------
|
||||
Density screening/tol_rho: 1.00D-10
|
||||
AO Gaussian exp screening on grid/accAOfunc: 14
|
||||
CD Gaussian exp screening on grid/accCDfunc: 20
|
||||
XC Gaussian exp screening on grid/accXCfunc: 20
|
||||
Schwarz screening/accCoul: 1.00D-08
|
||||
|
||||
|
||||
Superposition of Atomic Density Guess
|
||||
-------------------------------------
|
||||
|
||||
Sum of atomic energies: -39.15818925
|
||||
|
||||
Non-variational initial energy
|
||||
------------------------------
|
||||
|
||||
Total energy = -39.482930
|
||||
1-e energy = -70.490914
|
||||
2-e energy = 21.318771
|
||||
HOMO = -0.169567
|
||||
LUMO = 0.073149
|
||||
|
||||
|
||||
Symmetry analysis of molecular orbitals - initial alpha
|
||||
-------------------------------------------------------
|
||||
|
||||
Numbering of irreducible representations:
|
||||
|
||||
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
|
||||
6 e"
|
||||
|
||||
Orbital symmetries:
|
||||
|
||||
1 a1' 2 a1' 3 e' 4 e' 5 a2"
|
||||
6 a1' 7 e' 8 e' 9 a2" 10 a1'
|
||||
11 e' 12 e' 13 e' 14 e' 15 a2"
|
||||
|
||||
|
||||
Symmetry analysis of molecular orbitals - initial beta
|
||||
------------------------------------------------------
|
||||
|
||||
Numbering of irreducible representations:
|
||||
|
||||
1 a1' 2 a1" 3 a2' 4 a2" 5 e'
|
||||
6 e"
|
||||
|
||||
Orbital symmetries:
|
||||
|
||||
1 a1' 2 a1' 3 e' 4 e' 5 a2"
|
||||
6 a1' 7 e' 8 e' 9 a2" 10 a1'
|
||||
11 e' 12 e' 13 e' 14 e' 15 a2"
|
||||
|
||||
Time after variat. SCF: 0.2
|
||||
Time prior to 1st pass: 0.2
|
||||
|
||||
Grid_pts file = ./m08hx_ch3.gridpts.0
|
||||
Record size in doubles = 12289 No. of grid_pts per rec = 3070
|
||||
Max. records in memory = 22 Max. recs in file = 506625431
|
||||
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 12.84 12835038
|
||||
Stack Space remaining (MW): 13.11 13106848
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
d= 0,ls=0.0,diis 1 -39.8134522273 -4.95D+01 3.79D-03 2.08D-02 0.4
|
||||
3.59D-03 2.56D-02
|
||||
d= 0,ls=0.0,diis 2 -39.8234030205 -9.95D-03 5.57D-04 2.46D-04 0.7
|
||||
1.22D-03 1.11D-03
|
||||
d= 0,ls=0.0,diis 3 -39.8238244686 -4.21D-04 5.36D-04 3.54D-04 0.9
|
||||
1.79D-04 5.89D-05
|
||||
d= 0,ls=0.0,diis 4 -39.8239588090 -1.34D-04 1.74D-04 4.65D-06 1.1
|
||||
2.96D-04 4.58D-05
|
||||
d= 0,ls=0.0,diis 5 -39.8239880642 -2.93D-05 6.63D-05 9.72D-07 1.4
|
||||
6.85D-05 8.51D-07
|
||||
d= 0,ls=0.0,diis 6 -39.8239894542 -1.39D-06 3.58D-06 3.73D-09 1.6
|
||||
4.62D-06 3.48D-09
|
||||
d= 0,ls=0.0,diis 7 -39.8239894594 -5.17D-09 7.57D-07 1.25D-10 1.8
|
||||
2.22D-07 2.48D-11
|
||||
|
||||
|
||||
Total DFT energy = -39.823989459374
|
||||
One electron energy = -71.574486726670
|
||||
Coulomb energy = 28.520237130600
|
||||
Exchange energy = -6.206907061680
|
||||
Correlation energy = -0.252045332880
|
||||
Nuclear repulsion energy = 9.689212531256
|
||||
|
||||
Numeric. integr. density = 8.999999920068
|
||||
|
||||
Total iterative time = 1.6s
|
||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1' 2.0 2.0
|
||||
a1" 0.0 0.0
|
||||
a2' 0.0 0.0
|
||||
a2" 1.0 0.0
|
||||
e' 2.0 2.0
|
||||
e" 0.0 0.0
|
||||
|
||||
|
||||
DFT Final Alpha Molecular Orbital Analysis
|
||||
------------------------------------------
|
||||
|
||||
Vector 1 Occ=1.000000D+00 E=-1.055422D+01 Symmetry=a1'
|
||||
MO Center= 0.0D+00, 0.0D+00, 1.1D-37, r^2= 2.8D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.992958 1 C s
|
||||
|
||||
Vector 2 Occ=1.000000D+00 E=-7.836867D-01 Symmetry=a1'
|
||||
MO Center= -1.1D-16, -8.0D-17, -1.1D-20, r^2= 9.6D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 0.411607 1 C s 2 0.392644 1 C s
|
||||
1 -0.203836 1 C s
|
||||
|
||||
Vector 3 Occ=1.000000D+00 E=-4.937603D-01 Symmetry=e'
|
||||
MO Center= -5.3D-02, 2.4D-01, -8.7D-34, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 0.445220 1 C px 20 0.242011 2 H s
|
||||
24 -0.235775 4 H s 7 0.207971 1 C px
|
||||
21 0.161360 2 H s 25 -0.157202 4 H s
|
||||
|
||||
Vector 4 Occ=1.000000D+00 E=-4.937603D-01 Symmetry=e'
|
||||
MO Center= 5.3D-02, -2.4D-01, -1.1D-16, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.445220 1 C py 22 -0.275850 3 H s
|
||||
8 0.207971 1 C py 23 -0.183922 3 H s
|
||||
|
||||
Vector 5 Occ=1.000000D+00 E=-2.878310D-01 Symmetry=a2"
|
||||
MO Center= -5.9D-17, 2.2D-17, -2.2D-17, r^2= 1.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
5 0.588583 1 C pz 9 0.472965 1 C pz
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E= 1.876577D-02 Symmetry=a1'
|
||||
MO Center= -1.0D-15, -4.7D-15, 7.4D-18, r^2= 7.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 1.550016 1 C s 6 -0.656675 1 C s
|
||||
21 -0.159711 2 H s 23 -0.159711 3 H s
|
||||
25 -0.159711 4 H s
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E= 4.166852D-02 Symmetry=e'
|
||||
MO Center= 8.7D-02, 7.0D-02, 4.6D-33, r^2= 9.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 0.904580 1 C px 12 -0.811067 1 C py
|
||||
25 0.240118 4 H s 23 -0.225467 3 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 4.166852D-02 Symmetry=e'
|
||||
MO Center= -8.7D-02, -7.0D-02, -3.8D-32, r^2= 9.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
12 0.904580 1 C py 11 0.811067 1 C px
|
||||
21 -0.268806 2 H s
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 6.299200D-02 Symmetry=a2"
|
||||
MO Center= 2.9D-19, 1.8D-18, -5.6D-18, r^2= 9.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 1.158138 1 C pz 9 -0.453077 1 C pz
|
||||
5 -0.207868 1 C pz
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 2.222161D-01 Symmetry=a1'
|
||||
MO Center= 1.1D-15, 1.9D-16, 1.6D-17, r^2= 3.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 2.435444 1 C s 21 -1.463213 2 H s
|
||||
23 -1.463213 3 H s 25 -1.463213 4 H s
|
||||
10 1.102591 1 C s
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 2.267004D-01 Symmetry=e'
|
||||
MO Center= -3.0D-01, 1.0D-01, -2.3D-17, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
25 2.104028 4 H s 7 1.568708 1 C px
|
||||
21 -1.119604 2 H s 23 -0.984424 3 H s
|
||||
11 0.360982 1 C px 8 -0.358581 1 C py
|
||||
3 0.298446 1 C px 24 0.151152 4 H s
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 2.267004D-01 Symmetry=e'
|
||||
MO Center= 3.0D-01, -1.0D-01, -3.2D-31, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 1.861165 3 H s 21 -1.783118 2 H s
|
||||
8 1.568708 1 C py 12 0.360982 1 C py
|
||||
7 0.358581 1 C px 4 0.298446 1 C py
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 6.861358D-01 Symmetry=e'
|
||||
MO Center= -2.2D-03, -1.5D-01, 5.4D-33, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.619365 1 C px 3 -0.883278 1 C px
|
||||
8 0.684503 1 C py 11 -0.472010 1 C px
|
||||
4 -0.373360 1 C py 20 -0.284285 2 H s
|
||||
24 0.242044 4 H s 21 -0.230772 2 H s
|
||||
12 -0.199518 1 C py 25 0.196483 4 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 6.861358D-01 Symmetry=e'
|
||||
MO Center= 2.2D-03, 1.5D-01, -7.7D-33, r^2= 2.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.619365 1 C py 4 -0.883278 1 C py
|
||||
7 -0.684503 1 C px 12 -0.472010 1 C py
|
||||
3 0.373360 1 C px 22 0.303876 3 H s
|
||||
23 0.246676 3 H s 11 0.199518 1 C px
|
||||
24 -0.188519 4 H s 25 -0.153033 4 H s
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 6.937221D-01 Symmetry=a2"
|
||||
MO Center= 1.6D-33, -3.4D-34, -5.3D-20, r^2= 2.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.389744 1 C pz 5 -1.093489 1 C pz
|
||||
13 -0.529967 1 C pz
|
||||
|
||||
|
||||
DFT Final Beta Molecular Orbital Analysis
|
||||
-----------------------------------------
|
||||
|
||||
Vector 1 Occ=1.000000D+00 E=-1.053572D+01 Symmetry=a1'
|
||||
MO Center= -1.1D-18, -3.1D-18, 2.7D-21, r^2= 2.8D-02
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
1 0.993242 1 C s
|
||||
|
||||
Vector 2 Occ=1.000000D+00 E=-7.375151D-01 Symmetry=a1'
|
||||
MO Center= 2.9D-16, -1.4D-16, 2.7D-20, r^2= 1.0D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 0.368302 1 C s 6 0.355699 1 C s
|
||||
1 -0.195472 1 C s 20 0.160357 2 H s
|
||||
22 0.160357 3 H s 24 0.160357 4 H s
|
||||
|
||||
Vector 3 Occ=1.000000D+00 E=-4.818719D-01 Symmetry=e'
|
||||
MO Center= -2.5D-01, -1.2D-01, 9.5D-18, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 0.360646 1 C px 24 -0.274124 4 H s
|
||||
4 -0.253645 1 C py 22 0.224027 3 H s
|
||||
25 -0.200003 4 H s 23 0.163452 3 H s
|
||||
7 0.154197 1 C px
|
||||
|
||||
Vector 4 Occ=1.000000D+00 E=-4.818719D-01 Symmetry=e'
|
||||
MO Center= 2.5D-01, 1.2D-01, -1.2D-17, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
4 0.360646 1 C py 20 0.287608 2 H s
|
||||
3 0.253645 1 C px 21 0.209840 2 H s
|
||||
22 -0.187189 3 H s 8 0.154197 1 C py
|
||||
|
||||
Vector 5 Occ=0.000000D+00 E=-5.829312D-02 Symmetry=a2"
|
||||
MO Center= 1.3D-34, -4.7D-34, -1.8D-20, r^2= 5.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 0.786640 1 C pz 5 0.296900 1 C pz
|
||||
9 0.152522 1 C pz
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E=-6.183036D-03 Symmetry=a1'
|
||||
MO Center= -2.8D-17, -1.5D-16, 8.0D-34, r^2= 7.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
10 1.648121 1 C s 6 -0.504903 1 C s
|
||||
21 -0.278784 2 H s 23 -0.278784 3 H s
|
||||
25 -0.278784 4 H s
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E= 2.551981D-02 Symmetry=e'
|
||||
MO Center= -1.3D-01, -6.2D-02, 1.5D-34, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
12 1.003039 1 C py 11 0.714485 1 C px
|
||||
21 -0.347905 2 H s 23 0.224572 3 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 2.551981D-02 Symmetry=e'
|
||||
MO Center= 1.3D-01, 6.2D-02, 1.0D-33, r^2= 9.7D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
11 1.003039 1 C px 12 -0.714485 1 C py
|
||||
25 0.330520 4 H s 23 -0.272069 3 H s
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 6.698944D-02 Symmetry=a2"
|
||||
MO Center= -2.7D-17, -6.2D-18, 9.0D-20, r^2= 5.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
13 0.895498 1 C pz 9 -0.793684 1 C pz
|
||||
5 -0.400833 1 C pz
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 2.386828D-01 Symmetry=e'
|
||||
MO Center= -1.4D-01, -3.1D-01, -4.1D-18, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
23 2.015804 3 H s 25 -1.641212 4 H s
|
||||
8 1.361150 1 C py 7 -0.950948 1 C px
|
||||
21 -0.374591 2 H s 12 0.269592 1 C py
|
||||
4 0.241732 1 C py 11 -0.188346 1 C px
|
||||
3 -0.168883 1 C px
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 2.386828D-01 Symmetry=e'
|
||||
MO Center= 1.4D-01, 3.1D-01, -3.2D-17, r^2= 3.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 2.111379 2 H s 25 -1.380095 4 H s
|
||||
7 -1.361150 1 C px 8 -0.950948 1 C py
|
||||
23 -0.731284 3 H s 11 -0.269592 1 C px
|
||||
3 -0.241732 1 C px 12 -0.188346 1 C py
|
||||
4 -0.168883 1 C py
|
||||
|
||||
Vector 12 Occ=0.000000D+00 E= 2.390534D-01 Symmetry=a1'
|
||||
MO Center= 1.7D-12, -1.3D-12, -1.0D-19, r^2= 3.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
6 2.589361 1 C s 21 -1.511673 2 H s
|
||||
23 -1.511673 3 H s 25 -1.511673 4 H s
|
||||
10 1.012120 1 C s
|
||||
|
||||
Vector 13 Occ=0.000000D+00 E= 6.892315D-01 Symmetry=e'
|
||||
MO Center= 5.4D-02, 1.3D-01, -3.0D-33, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.436752 1 C py 7 -0.948855 1 C px
|
||||
4 -0.783570 1 C py 3 0.517483 1 C px
|
||||
12 -0.433718 1 C py 22 0.329063 3 H s
|
||||
11 0.286434 1 C px 24 -0.259559 4 H s
|
||||
23 0.170030 3 H s
|
||||
|
||||
Vector 14 Occ=0.000000D+00 E= 6.892315D-01 Symmetry=e'
|
||||
MO Center= -5.4D-02, -1.3D-01, 1.2D-32, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 1.436752 1 C px 8 0.948855 1 C py
|
||||
3 -0.783570 1 C px 4 -0.517483 1 C py
|
||||
11 -0.433718 1 C px 20 -0.339841 2 H s
|
||||
12 -0.286434 1 C py 24 0.230112 4 H s
|
||||
21 -0.175599 2 H s
|
||||
|
||||
Vector 15 Occ=0.000000D+00 E= 7.830557D-01 Symmetry=a2"
|
||||
MO Center= -1.9D-17, 4.0D-18, -3.0D-18, r^2= 2.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.306586 1 C pz 5 -1.156089 1 C pz
|
||||
13 -0.466755 1 C pz
|
||||
|
||||
|
||||
alpha - beta orbital overlaps
|
||||
-----------------------------
|
||||
|
||||
|
||||
alpha 1 2 3 4 5 6 7 8 9 10
|
||||
beta 1 2 4 3 5 6 8 7 9 12
|
||||
overlap 1.000 0.999 0.781 0.781 0.792 0.996 0.993 0.993 0.790 0.994
|
||||
|
||||
|
||||
alpha 11 12 13 14 15 16 17 18 19 20
|
||||
beta 10 11 14 13 15 16 18 17 19 21
|
||||
overlap 0.740 0.740 0.983 0.983 0.993 0.996 0.998 0.998 0.996 0.999
|
||||
|
||||
|
||||
alpha 21 22 23 24 25
|
||||
beta 20 22 24 23 25
|
||||
overlap 0.999 1.000 0.854 0.854 1.000
|
||||
|
||||
--------------------------
|
||||
Expectation value of S2:
|
||||
--------------------------
|
||||
<S2> = 0.7549 (Exact = 0.7500)
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = 0.00000000 y = 0.00000000 z = 0.00000000
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
6.269658297302 0.000000000000 0.000000000000
|
||||
0.000000000000 6.269658297302 0.000000000000
|
||||
0.000000000000 0.000000000000 12.539316594605
|
||||
|
||||
Multipole analysis of the density
|
||||
---------------------------------
|
||||
|
||||
L x y z total alpha beta nuclear
|
||||
- - - - ----- ----- ---- -------
|
||||
0 0 0 0 0.000000 -5.000000 -4.000000 9.000000
|
||||
|
||||
1 1 0 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
1 0 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
|
||||
2 2 0 0 -5.404015 -6.130579 -5.494415 6.220979
|
||||
2 1 1 0 0.000000 0.000000 0.000000 0.000000
|
||||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -5.404015 -6.130579 -5.494415 6.220979
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -7.000990 -4.904715 -2.096275 0.000000
|
||||
|
||||
|
||||
Task times cpu: 1.7s wall: 1.7s
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
No active global arrays
|
||||
|
||||
|
||||
|
||||
GA Statistics for process 0
|
||||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 340 340 1.10e+04 2142 7040 0 0 0
|
||||
number of processes/call 1.01e+00 1.02e+00 1.02e+00 0.00e+00 0.00e+00
|
||||
bytes total: 6.52e+06 1.80e+06 4.23e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 6.41e+05 2.15e+05 2.95e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 315000 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 23 51
|
||||
current total bytes 0 0
|
||||
maximum total bytes 2177304 22511456
|
||||
maximum total K-bytes 2178 22512
|
||||
maximum total M-bytes 3 23
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
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 & CONTRIBUTORS
|
||||
----------------------
|
||||
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
|
||||
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
|
||||
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
|
||||
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
|
||||
J. Nieplocha, V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
|
||||
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
|
||||
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
|
||||
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
|
||||
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
|
||||
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 1.7s wall: 2.7s
|
||||
Loading…
Add table
Add a link
Reference in a new issue