1
argument 1 = sogga11_h2o.nw
5
============================== echo of input deck ==============================
11
geometry units angstroms
12
O 0.000000 0.000000 0.000000
13
H 0.000000 0.000000 0.956914
14
H 0.926363 0.000000 -0.239868
22
print intermediate energy info
29
================================================================================
36
Northwest Computational Chemistry Package (NWChem) 6.1
37
------------------------------------------------------
40
Environmental Molecular Sciences Laboratory
41
Pacific Northwest National Laboratory
44
Copyright (c) 1994-2010
45
Pacific Northwest National Laboratory
46
Battelle Memorial Institute
48
NWChem is an open-source computational chemistry package
49
distributed under the terms of the
50
Educational Community License (ECL) 2.0
51
A copy of the license is included with this distribution
52
in the LICENSE.TXT file
57
This software and its documentation were developed at the
58
EMSL at Pacific Northwest National Laboratory, a multiprogram
59
national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
61
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.
70
program = ../../../bin/LINUX64/nwchem
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date = Thu Feb 2 10:36:16 2012
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compiled = Thu_Feb_02_10:21:16_2012
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source = /home/niri/nwchem/nwchem-trunk
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nwchem branch = Development
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input = sogga11_h2o.nw
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data base = ./sogga11_h2o.db
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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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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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C2V symmetry detected
122
Geometry "geometry" -> ""
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-------------------------
125
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
128
---- ---------------- ---------- -------------- -------------- --------------
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1 O 8.0000 0.00000000 0.00000000 0.11714535
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2 H 1.0000 0.75670925 0.00000000 -0.46858141
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3 H 1.0000 -0.75670925 0.00000000 -0.46858141
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Effective nuclear repulsion energy (a.u.) 9.1977189738
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Nuclear Dipole moment (a.u.)
143
----------------------------
145
---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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No. of unique centers 2
156
Symmetry unique atoms
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Units are Angstrom for bonds and degrees for angles
167
Type Name I J K L M Value
168
----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 2 0.95691
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2 Stretch 1 3 0.95691
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3 Bend 2 1 3 104.51706
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O 0.00000000 0.00000000 0.11714535
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H 0.75670925 0.00000000 -0.46858141
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H -0.75670925 0.00000000 -0.46858141
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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 O | 1.80831 | 0.95691
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3 H | 1 O | 1.80831 | 0.95691
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------------------------------------------------------------------------------
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number of included internuclear distances: 2
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==============================================================================
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==============================================================================
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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 O | 3 H | 104.52
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------------------------------------------------------------------------------
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number of included internuclear angles: 1
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==============================================================================
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library name resolved from: environment
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library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
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Basis "ao basis" -> "" (cartesian)
214
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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2 S 1.61277800E-01 1.000000
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 5.48467170E+03 0.001831
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1 S 8.25234950E+02 0.013950
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1 S 1.88046960E+02 0.068445
229
1 S 5.29645000E+01 0.232714
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1 S 1.68975700E+01 0.470193
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1 S 5.79963530E+00 0.358521
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2 S 1.55396160E+01 -0.110778
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2 S 3.59993360E+00 -0.148026
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2 S 1.01376180E+00 1.130767
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3 P 1.55396160E+01 0.070874
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3 P 3.59993360E+00 0.339753
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3 P 1.01376180E+00 0.727159
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4 S 2.70005800E-01 1.000000
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5 P 2.70005800E-01 1.000000
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6 S 8.45000000E-02 1.000000
247
7 P 8.45000000E-02 1.000000
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8 D 8.00000000E-01 1.000000
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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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O 6-31+G* 8 19 4s3p1d
269
Caching 1-el integrals
273
SCF calculation type: DFT
274
Wavefunction type: closed shell.
276
No. of electrons : 10
281
Use of symmetry is: on ; symmetry adaption is: on
282
Maximum number of iterations: 50
283
This is a Direct SCF calculation.
284
AO basis - number of functions: 23
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Convergence on energy requested: 1.00D-06
287
Convergence on density requested: 1.00D-05
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Convergence on gradient requested: 5.00D-04
292
SOGGA11 Method XC Functional
293
SOGGA11 gradient correction 1.000
294
SOGGA11 Correlation Potential 1.000
298
Grid used for XC integration: lebedev
299
Radial quadrature: Mura-Knowles
300
Angular quadrature: Lebedev.
301
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
302
--- ---------- --------- --------- ---------
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Number of quadrature shells: 198
307
Spatial weights used: Erf1
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Convergence Information
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-----------------------
311
Convergence aids based upon iterative change in
312
total energy or number of iterations.
313
Levelshifting, if invoked, occurs when the
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HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
315
DIIS, if invoked, will attempt to extrapolate
316
using up to (NFOCK): 10 stored Fock matrices.
318
Damping( 0%) Levelshifting(0.5) DIIS
319
--------------- ------------------- ---------------
320
dE on: start ASAP start
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dE off: 2 iters 50 iters 50 iters
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Screening Tolerance Information
325
-------------------------------
326
Density screening/tol_rho: 1.00D-10
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AO Gaussian exp screening on grid/accAOfunc: 14
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CD Gaussian exp screening on grid/accCDfunc: 20
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XC Gaussian exp screening on grid/accXCfunc: 20
330
Schwarz screening/accCoul: 1.00D-08
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Superposition of Atomic Density Guess
334
-------------------------------------
336
Sum of atomic energies: -75.75320674
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Non-variational initial energy
339
------------------------------
341
Total energy = -75.922816
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1-e energy = -121.661700
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2-e energy = 36.541164
348
Symmetry analysis of molecular orbitals - initial
349
-------------------------------------------------
351
Numbering of irreducible representations:
357
1 a1 2 a1 3 b1 4 a1 5 b2
358
6 a1 7 b1 8 a1 9 b2 10 b1
359
11 a1 12 b1 13 a1 14 b1 15 b2
361
Time after variat. SCF: 0.1
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Time prior to 1st pass: 0.1
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Grid_pts file = ./sogga11_h2o.gridpts.0
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Record size in doubles = 12289 No. of grid_pts per rec = 3070
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Max. records in memory = 12 Max. recs in file = 69691
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Memory utilization after 1st SCF pass:
370
Heap Space remaining (MW): 12.96 12958078
371
Stack Space remaining (MW): 13.11 13106962
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convergence iter energy DeltaE RMS-Dens Diis-err time
374
---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -76.3737740720 -8.56D+01 3.19D-02 4.45D-01 0.2
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d= 0,ls=0.0,diis 2 -76.3580191075 1.58D-02 1.74D-02 5.79D-01 0.2
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d= 0,ls=0.0,diis 3 -76.4048360528 -4.68D-02 4.54D-03 5.96D-02 0.3
378
d= 0,ls=0.0,diis 4 -76.4101422011 -5.31D-03 8.79D-04 4.00D-04 0.3
379
d= 0,ls=0.0,diis 5 -76.4101897452 -4.75D-05 3.24D-04 4.69D-06 0.3
380
d= 0,ls=0.0,diis 6 -76.4101910837 -1.34D-06 5.18D-05 8.57D-07 0.4
381
d= 0,ls=0.0,diis 7 -76.4101911946 -1.11D-07 1.42D-05 8.89D-08 0.4
382
d= 0,ls=0.0,diis 8 -76.4101912042 -9.64D-09 3.15D-06 2.52D-09 0.5
385
Total DFT energy = -76.410191204243
386
One electron energy = -123.150199152664
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Coulomb energy = 46.878990654671
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Exchange energy = -8.487188902101
389
Correlation energy = -0.849512777949
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Nuclear repulsion energy = 9.197718973800
392
Numeric. integr. density = 10.000000293058
394
Total iterative time = 0.4s
398
Occupations of the irreducible representations
399
----------------------------------------------
402
-------- -------- --------
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DFT Final Molecular Orbital Analysis
410
------------------------------------
412
Vector 1 Occ=2.000000D+00 E=-1.877539D+01 Symmetry=a1
413
MO Center= 2.2D-18, -2.1D-19, 1.2D-01, r^2= 1.5D-02
414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
415
----- ------------ --------------- ----- ------------ ---------------
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Vector 2 Occ=2.000000D+00 E=-9.157525D-01 Symmetry=a1
419
MO Center= 8.9D-17, -8.8D-18, -1.0D-01, r^2= 5.0D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
421
----- ------------ --------------- ----- ------------ ---------------
422
2 0.469084 1 O s 6 0.395790 1 O s
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Vector 3 Occ=2.000000D+00 E=-4.781479D-01 Symmetry=b1
426
MO Center= -4.2D-17, -3.0D-20, -1.0D-01, r^2= 7.6D-01
427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
428
----- ------------ --------------- ----- ------------ ---------------
429
3 0.533085 1 O px 7 0.256528 1 O px
430
20 0.242584 2 H s 22 -0.242584 3 H s
432
Vector 4 Occ=2.000000D+00 E=-3.231033D-01 Symmetry=a1
433
MO Center= 8.7D-18, -9.2D-17, 2.2D-01, r^2= 7.0D-01
434
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
435
----- ------------ --------------- ----- ------------ ---------------
436
5 0.567514 1 O pz 6 0.327114 1 O s
437
9 0.324621 1 O pz 2 0.199570 1 O s
439
Vector 5 Occ=2.000000D+00 E=-2.446085D-01 Symmetry=b2
440
MO Center= 9.7D-18, -1.6D-17, 9.6D-02, r^2= 6.7D-01
441
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
442
----- ------------ --------------- ----- ------------ ---------------
443
4 0.655031 1 O py 8 0.433469 1 O py
445
Vector 6 Occ=0.000000D+00 E= 5.462468D-02 Symmetry=a1
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MO Center= 1.6D-15, 2.7D-17, -5.5D-01, r^2= 2.6D+00
447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
448
----- ------------ --------------- ----- ------------ ---------------
449
6 1.159926 1 O s 21 -0.691962 2 H s
450
23 -0.691962 3 H s 10 -0.415298 1 O s
451
9 -0.344843 1 O pz 5 -0.284059 1 O pz
454
Vector 7 Occ=0.000000D+00 E= 1.569729D-01 Symmetry=b1
455
MO Center= -1.4D-15, 3.4D-17, -5.4D-01, r^2= 2.2D+00
456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
457
----- ------------ --------------- ----- ------------ ---------------
458
21 1.300780 2 H s 23 -1.300780 3 H s
459
7 -0.688474 1 O px 3 -0.474595 1 O px
460
20 0.154520 2 H s 22 -0.154520 3 H s
462
Vector 8 Occ=0.000000D+00 E= 2.490397D-01 Symmetry=b1
463
MO Center= 3.7D-14, 1.0D-17, 6.7D-01, r^2= 4.8D+00
464
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
465
----- ------------ --------------- ----- ------------ ---------------
466
11 1.753595 1 O px 21 -1.349559 2 H s
467
23 1.349559 3 H s 7 0.203814 1 O px
469
Vector 9 Occ=0.000000D+00 E= 2.499069D-01 Symmetry=a1
470
MO Center= -3.5D-14, 1.0D-18, 9.3D-01, r^2= 3.8D+00
471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
472
----- ------------ --------------- ----- ------------ ---------------
473
13 1.068871 1 O pz 10 0.576100 1 O s
474
6 -0.437562 1 O s 9 -0.291093 1 O pz
477
Vector 10 Occ=0.000000D+00 E= 2.539282D-01 Symmetry=b2
478
MO Center= -6.6D-19, -1.4D-19, 1.2D-01, r^2= 4.5D+00
479
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
480
----- ------------ --------------- ----- ------------ ---------------
481
12 1.140147 1 O py 4 -0.338295 1 O py
484
Vector 11 Occ=0.000000D+00 E= 2.976171D-01 Symmetry=a1
485
MO Center= -4.3D-15, 1.1D-17, -6.9D-01, r^2= 4.1D+00
486
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
487
----- ------------ --------------- ----- ------------ ---------------
488
10 3.405005 1 O s 21 -2.351854 2 H s
489
23 -2.351854 3 H s 13 -1.378122 1 O pz
490
6 0.843328 1 O s 9 -0.526061 1 O pz
491
20 -0.190590 2 H s 22 -0.190590 3 H s
493
Vector 12 Occ=0.000000D+00 E= 9.094666D-01 Symmetry=b1
494
MO Center= -4.6D-15, -2.0D-17, -3.5D-01, r^2= 2.0D+00
495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
496
----- ------------ --------------- ----- ------------ ---------------
497
21 -1.844549 2 H s 23 1.844549 3 H s
498
11 0.884403 1 O px 20 0.783679 2 H s
499
22 -0.783679 3 H s 3 -0.541860 1 O px
500
16 -0.401012 1 O dxz 7 0.370795 1 O px
502
Vector 13 Occ=0.000000D+00 E= 1.005501D+00 Symmetry=a1
503
MO Center= 2.9D-15, -6.7D-17, -4.5D-01, r^2= 1.9D+00
504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
505
----- ------------ --------------- ----- ------------ ---------------
506
21 2.185524 2 H s 23 2.185524 3 H s
507
10 -1.966168 1 O s 6 -1.765874 1 O s
508
9 0.802744 1 O pz 2 0.745134 1 O s
509
20 -0.701610 2 H s 22 -0.701610 3 H s
510
13 0.658726 1 O pz 5 -0.623007 1 O pz
512
Vector 14 Occ=0.000000D+00 E= 1.126411D+00 Symmetry=b1
513
MO Center= -4.0D-16, -4.3D-17, 2.9D-01, r^2= 2.0D+00
514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
515
----- ------------ --------------- ----- ------------ ---------------
516
7 1.683535 1 O px 11 -0.814187 1 O px
517
3 -0.808134 1 O px 20 -0.361818 2 H s
518
22 0.361818 3 H s 16 0.282333 1 O dxz
520
Vector 15 Occ=0.000000D+00 E= 1.150986D+00 Symmetry=b2
521
MO Center= 8.3D-17, -3.7D-15, 1.0D-01, r^2= 2.0D+00
522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
523
----- ------------ --------------- ----- ------------ ---------------
524
8 1.490966 1 O py 4 -0.943543 1 O py
530
x = 0.00000000 y = 0.00000000 z = 0.09749815
532
moments of inertia (a.u.)
534
2.193095372038 0.000000000000 0.000000000000
535
0.000000000000 6.314743204129 0.000000000000
536
0.000000000000 0.000000000000 4.121647832091
538
Multipole analysis of the density
539
---------------------------------
541
L x y z total alpha beta nuclear
542
- - - - ----- ----- ---- -------
543
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
545
1 1 0 0 0.000000 0.000000 0.000000 0.000000
546
1 0 1 0 0.000000 0.000000 0.000000 0.000000
547
1 0 0 1 -0.858827 -0.429414 -0.429414 0.000000
549
2 2 0 0 -3.192036 -3.640841 -3.640841 4.089646
550
2 1 1 0 0.000000 0.000000 0.000000 0.000000
551
2 1 0 1 0.000000 0.000000 0.000000 0.000000
552
2 0 2 0 -5.689439 -2.844719 -2.844719 0.000000
553
2 0 1 1 0.000000 0.000000 0.000000 0.000000
554
2 0 0 2 -4.673482 -3.316858 -3.316858 1.960233
557
Task times cpu: 0.5s wall: 1.2s
564
Summary of allocated global arrays
565
-----------------------------------
566
No active global arrays
570
GA Statistics for process 0
571
------------------------------
573
create destroy get put acc scatter gather read&inc
574
calls: 190 190 2039 586 862 0 0 0
575
number of processes/call 1.53e+00 1.27e+00 1.38e+00 0.00e+00 0.00e+00
576
bytes total: 1.86e+06 5.22e+05 9.29e+05 0.00e+00 0.00e+00 0.00e+00
577
bytes remote: 6.16e+05 1.08e+05 3.31e+05 0.00e+00 0.00e+00 0.00e+00
578
Max memory consumed for GA by this process: 109768 bytes
580
MA_summarize_allocated_blocks: starting scan ...
581
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
584
allocation statistics:
587
current number of blocks 0 0
588
maximum number of blocks 23 51
589
current total bytes 0 0
590
maximum total bytes 1192856 22510520
591
maximum total K-bytes 1193 22511
592
maximum total M-bytes 2 23
597
Please cite the following reference when publishing
598
results obtained with NWChem:
600
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
601
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
602
E. Apra, T.L. Windus, W.A. de Jong
603
"NWChem: a comprehensive and scalable open-source
604
solution for large scale molecular simulations"
605
Comput. Phys. Commun. 181, 1477 (2010)
606
doi:10.1016/j.cpc.2010.04.018
608
AUTHORS & CONTRIBUTORS
609
----------------------
610
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
611
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
612
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
613
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
614
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
615
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
616
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
617
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
618
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
619
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
620
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
621
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
622
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
624
Total times cpu: 0.5s wall: 2.5s