1
refund: UserID = d3p975
2
refund: SLURM Job ID = 199693
3
refund: Number of nodes = 3
4
refund: Number of cores per node = 3
5
refund: Number of cores = 9
6
refund: Amount of time requested = 30
12
ARMCI configured for 3 cluster nodes. Network protocol is 'OpenIB Verbs API'.
1
HP-MPI licensed for ISV application.
13
2
All connections between all procs tested: SUCCESS
14
argument 1 = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw
19
Northwest Computational Chemistry Package (NWChem) 5.1
3
argument 1 = dplot_eomccsd.nw
7
============================== echo of input deck ==============================
43
================================================================================
50
Northwest Computational Chemistry Package (NWChem) 6.0
20
51
------------------------------------------------------
23
54
Environmental Molecular Sciences Laboratory
24
55
Pacific Northwest National Laboratory
31
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
32
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008
33
Pacific Northwest National Laboratory,
34
Battelle Memorial Institute.
36
>>> All Rights Reserved <<<
42
This material was prepared as an account of work sponsored
43
by an agency of the United States Government. Neither the
44
United States Government nor the United States Department
45
of Energy, nor Battelle, nor any of their employees, MAKES
46
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
47
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
48
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
49
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
50
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
56
This software (including any documentation) is being made
57
available to you for your internal use only, solely for use
58
in performance of work directly for the U.S. Federal
59
Government or work under contracts with the U.S. Department
60
of Energy or other U.S. Federal Government agencies. This
61
software is a version which has not yet been evaluated and
62
cleared for commercialization. Adherence to this notice
63
may be necessary for the author, Battelle Memorial
64
Institute, to successfully assert copyright in and
65
commercialize this software. This software is not intended
66
for duplication or distribution to third parties without
67
the permission of the Manager of Software Products at
68
Pacific Northwest National Laboratory, Richland,
58
Copyright (c) 1994-2010
59
Pacific Northwest National Laboratory
60
Battelle Memorial Institute
62
NWChem is an open-source computational chemistry package
63
distributed under the terms of the
64
Educational Community License (ECL) 2.0
65
A copy of the license is included with this distribution
66
in the LICENSE.TXT file
75
This software and its documentation were produced with
76
Government support under Contract Number DE-AC05-76RL01830
77
awarded by the United States Department of Energy. The
78
Government retains a paid-up non-exclusive, irrevocable
79
worldwide license to reproduce, prepare derivative works,
80
perform publicly and display publicly by or for the
81
Government, including the right to distribute to other
82
Government contractors.
71
This software and its documentation were developed at the
72
EMSL at Pacific Northwest National Laboratory, a multiprogram
73
national laboratory, operated for the U.S. Department of Energy
74
by Battelle under Contract Number DE-AC05-76RL01830. Support
75
for this work was provided by the Department of Energy Office
76
of Biological and Environmental Research, Office of Basic
77
Energy Sciences, and the Office of Advanced Scientific Computing.
89
program = /scratch/nwchem
90
date = Fri Jun 19 14:57:24 2009
84
program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem
85
date = Mon Nov 1 13:11:34 2010
92
compiled = Wed_Jun_17_20:26:41_2009
93
source = /home/d3p975/codes/nwchem-svn/nwchem
94
nwchem branch = Development
95
input = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw
87
compiled = Thu_Oct_28_07:10:53_2010
88
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
90
input = dplot_eomccsd.nw
97
data base = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm/n2.db
352
341
ROHF Final Molecular Orbital Analysis
353
342
-------------------------------------
355
Vector 2 Occ=2.000000E+00 E=-1.567750E+01
356
MO Center= 5.1E-18, -1.3E-18, 8.0E-13, r^2= 3.1E-01
344
Vector 2 Occ=2.000000D+00 E=-1.567750D+01
345
MO Center= -1.2D-17, -6.0D-18, 1.1D-12, r^2= 3.1D-01
357
346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
358
347
----- ------------ --------------- ----- ------------ ---------------
359
348
1 0.708337 1 N s 16 -0.708337 2 N s
361
Vector 3 Occ=2.000000E+00 E=-1.486456E+00
362
MO Center= -2.1E-17, -2.9E-16, 1.3E-16, r^2= 4.3E-01
350
Vector 3 Occ=2.000000D+00 E=-1.486456D+00
351
MO Center= -9.6D-17, -1.7D-16, 8.0D-16, r^2= 4.3D-01
363
352
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
364
353
----- ------------ --------------- ----- ------------ ---------------
365
2 0.331384 1 N s 17 0.331384 2 N s
354
17 0.331384 2 N s 2 0.331384 1 N s
366
355
6 -0.222268 1 N pz 21 0.222268 2 N pz
367
18 0.183742 2 N s 3 0.183742 1 N s
369
Vector 4 Occ=2.000000E+00 E=-7.680312E-01
370
MO Center= -2.4E-15, 4.6E-16, -3.4E-14, r^2= 1.3E+00
356
3 0.183742 1 N s 18 0.183742 2 N s
358
Vector 4 Occ=2.000000D+00 E=-7.680312D-01
359
MO Center= 7.5D-16, 2.9D-16, -1.0D-14, r^2= 1.3D+00
371
360
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
372
361
----- ------------ --------------- ----- ------------ ---------------
373
362
18 0.434583 2 N s 3 -0.434583 1 N s
374
363
17 0.324062 2 N s 2 -0.324062 1 N s
375
364
21 -0.220831 2 N pz 6 -0.220831 1 N pz
377
Vector 5 Occ=2.000000E+00 E=-6.285062E-01
378
MO Center= 3.3E-14, -1.7E-14, 3.8E-14, r^2= 1.2E+00
366
Vector 5 Occ=2.000000D+00 E=-6.285062D-01
367
MO Center= 6.3D-15, -8.5D-16, 1.1D-14, r^2= 1.2D+00
379
368
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
380
369
----- ------------ --------------- ----- ------------ ---------------
381
370
6 0.453089 1 N pz 21 -0.453089 2 N pz
382
18 0.345356 2 N s 3 0.345356 1 N s
383
9 0.209617 1 N pz 24 -0.209617 2 N pz
385
Vector 6 Occ=2.000000E+00 E=-6.172011E-01
386
MO Center= 1.5E-15, 3.0E-15, 3.5E-16, r^2= 8.9E-01
387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
388
----- ------------ --------------- ----- ------------ ---------------
389
5 0.386516 1 N py 20 0.386516 2 N py
390
8 0.227712 1 N py 23 0.227712 2 N py
391
19 0.184216 2 N px 4 0.184216 1 N px
393
Vector 7 Occ=2.000000E+00 E=-6.172011E-01
394
MO Center= -3.1E-14, 1.5E-14, 2.1E-15, r^2= 8.9E-01
395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
396
----- ------------ --------------- ----- ------------ ---------------
397
4 0.386516 1 N px 19 0.386516 2 N px
398
7 0.227712 1 N px 22 0.227712 2 N px
399
5 -0.184216 1 N py 20 -0.184216 2 N py
401
Vector 8 Occ=0.000000E+00 E= 1.859870E-01
402
MO Center= 9.9E-16, 9.5E-16, -1.8E-15, r^2= 1.4E+00
403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
404
----- ------------ --------------- ----- ------------ ---------------
405
22 0.527595 2 N px 7 -0.527595 1 N px
406
23 0.452813 2 N py 8 -0.452813 1 N py
407
4 -0.322679 1 N px 19 0.322679 2 N px
408
5 -0.276942 1 N py 20 0.276942 2 N py
410
Vector 9 Occ=0.000000E+00 E= 1.859870E-01
411
MO Center= 1.3E-15, -1.6E-15, -3.9E-15, r^2= 1.4E+00
412
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
413
----- ------------ --------------- ----- ------------ ---------------
414
23 0.527595 2 N py 8 -0.527595 1 N py
415
22 -0.452813 2 N px 7 0.452813 1 N px
416
5 -0.322679 1 N py 20 0.322679 2 N py
417
4 0.276942 1 N px 19 -0.276942 2 N px
419
Vector 10 Occ=0.000000E+00 E= 5.989657E-01
420
MO Center= -5.6E-17, -2.9E-17, -1.2E-13, r^2= 3.3E+00
371
3 0.345356 1 N s 18 0.345356 2 N s
372
24 -0.209617 2 N pz 9 0.209617 1 N pz
374
Vector 6 Occ=2.000000D+00 E=-6.172011D-01
375
MO Center= -4.9D-15, 4.3D-15, -2.4D-15, r^2= 8.9D-01
376
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
377
----- ------------ --------------- ----- ------------ ---------------
378
19 0.321864 2 N px 4 0.321864 1 N px
379
20 -0.282372 2 N py 5 -0.282372 1 N py
380
22 0.189622 2 N px 7 0.189622 1 N px
381
23 -0.166357 2 N py 8 -0.166357 1 N py
383
Vector 7 Occ=2.000000D+00 E=-6.172011D-01
384
MO Center= -2.5D-15, -3.2D-15, -1.8D-15, r^2= 8.9D-01
385
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
386
----- ------------ --------------- ----- ------------ ---------------
387
20 0.321864 2 N py 5 0.321864 1 N py
388
4 0.282372 1 N px 19 0.282372 2 N px
389
23 0.189622 2 N py 8 0.189622 1 N py
390
22 0.166357 2 N px 7 0.166357 1 N px
392
Vector 8 Occ=0.000000D+00 E= 1.859870D-01
393
MO Center= -3.8D-16, 2.1D-16, 2.2D-15, r^2= 1.4D+00
394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
395
----- ------------ --------------- ----- ------------ ---------------
396
7 0.578734 1 N px 22 -0.578734 2 N px
397
23 0.385310 2 N py 8 -0.385310 1 N py
398
19 -0.353956 2 N px 4 0.353956 1 N px
399
5 -0.235657 1 N py 20 0.235657 2 N py
401
Vector 9 Occ=0.000000D+00 E= 1.859870D-01
402
MO Center= -3.4D-16, -5.0D-16, 9.4D-16, r^2= 1.4D+00
403
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
404
----- ------------ --------------- ----- ------------ ---------------
405
23 0.578734 2 N py 8 -0.578734 1 N py
406
7 -0.385310 1 N px 22 0.385310 2 N px
407
5 -0.353956 1 N py 20 0.353956 2 N py
408
19 0.235657 2 N px 4 -0.235657 1 N px
410
Vector 10 Occ=0.000000D+00 E= 5.989657D-01
411
MO Center= 6.2D-18, -2.6D-17, 9.6D-14, r^2= 3.3D+00
421
412
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
422
413
----- ------------ --------------- ----- ------------ ---------------
423
414
3 4.049260 1 N s 18 -4.049260 2 N s
424
24 -2.679456 2 N pz 9 -2.679456 1 N pz
415
9 -2.679456 1 N pz 24 -2.679456 2 N pz
425
416
17 -0.176259 2 N s 2 0.176259 1 N s
427
Vector 11 Occ=0.000000E+00 E= 7.980336E-01
428
MO Center= -4.3E-15, -2.3E-15, 1.2E-14, r^2= 1.8E+00
429
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
430
----- ------------ --------------- ----- ------------ ---------------
431
9 0.871304 1 N pz 24 -0.871304 2 N pz
432
2 0.522503 1 N s 17 0.522503 2 N s
433
3 -0.421146 1 N s 18 -0.421146 2 N s
434
21 0.336772 2 N pz 6 -0.336772 1 N pz
435
1 0.272862 1 N s 16 0.272862 2 N s
437
Vector 12 Occ=0.000000E+00 E= 8.659339E-01
438
MO Center= -6.0E-15, -9.4E-15, -1.5E-14, r^2= 1.7E+00
439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
440
----- ------------ --------------- ----- ------------ ---------------
441
20 0.536138 2 N py 5 0.536138 1 N py
442
23 -0.522281 2 N py 8 -0.522281 1 N py
443
19 0.341577 2 N px 4 0.341577 1 N px
444
22 -0.332749 2 N px 7 -0.332749 1 N px
445
14 -0.151775 1 N dyz 29 0.151775 2 N dyz
447
Vector 13 Occ=0.000000E+00 E= 8.659339E-01
448
MO Center= -2.6E-15, 1.6E-15, -2.3E-14, r^2= 1.7E+00
449
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
450
----- ------------ --------------- ----- ------------ ---------------
451
19 0.536138 2 N px 4 0.536138 1 N px
452
22 -0.522281 2 N px 7 -0.522281 1 N px
453
20 -0.341577 2 N py 5 -0.341577 1 N py
454
23 0.332749 2 N py 8 0.332749 1 N py
455
12 -0.151775 1 N dxz 27 0.151775 2 N dxz
457
Vector 14 Occ=0.000000E+00 E= 8.822551E-01
458
MO Center= 1.1E-14, 9.6E-15, 1.9E-13, r^2= 2.4E+00
418
Vector 11 Occ=0.000000D+00 E= 7.980336D-01
419
MO Center= 2.3D-15, -1.0D-15, -1.6D-13, r^2= 1.8D+00
420
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
421
----- ------------ --------------- ----- ------------ ---------------
422
24 0.871304 2 N pz 9 -0.871304 1 N pz
423
2 -0.522503 1 N s 17 -0.522503 2 N s
424
18 0.421146 2 N s 3 0.421146 1 N s
425
6 0.336772 1 N pz 21 -0.336772 2 N pz
426
1 -0.272862 1 N s 16 -0.272862 2 N s
428
Vector 12 Occ=0.000000D+00 E= 8.659339D-01
429
MO Center= 4.4D-16, -2.1D-15, 9.2D-15, r^2= 1.7D+00
430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
431
----- ------------ --------------- ----- ------------ ---------------
432
5 0.620634 1 N py 20 0.620634 2 N py
433
8 -0.604593 1 N py 23 -0.604593 2 N py
434
14 -0.175695 1 N dyz 29 0.175695 2 N dyz
436
Vector 13 Occ=0.000000D+00 E= 8.659339D-01
437
MO Center= 1.4D-15, 2.7D-16, 3.7D-14, r^2= 1.7D+00
438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
439
----- ------------ --------------- ----- ------------ ---------------
440
4 0.620634 1 N px 19 0.620634 2 N px
441
7 -0.604593 1 N px 22 -0.604593 2 N px
442
27 0.175695 2 N dxz 12 -0.175695 1 N dxz
444
Vector 14 Occ=0.000000D+00 E= 8.822551D-01
445
MO Center= -3.3D-15, 2.5D-15, 1.3D-13, r^2= 2.4D+00
459
446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
460
447
----- ------------ --------------- ----- ------------ ---------------
461
448
3 1.079925 1 N s 18 1.079925 2 N s
463
450
24 -0.447009 2 N pz 9 0.447009 1 N pz
464
451
6 -0.408309 1 N pz 21 0.408309 2 N pz
465
452
1 -0.324251 1 N s 16 -0.324251 2 N s
467
Vector 15 Occ=0.000000E+00 E= 1.055369E+00
468
MO Center= -9.5E-16, 1.4E-16, 2.6E-14, r^2= 1.9E+00
469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
470
----- ------------ --------------- ----- ------------ ---------------
471
7 1.158795 1 N px 22 -1.158795 2 N px
472
4 -0.726829 1 N px 19 0.726829 2 N px
473
8 -0.164687 1 N py 23 0.164687 2 N py
475
Vector 16 Occ=0.000000E+00 E= 1.055369E+00
476
MO Center= -1.8E-16, -1.3E-15, 1.3E-14, r^2= 1.9E+00
477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
478
----- ------------ --------------- ----- ------------ ---------------
479
8 1.158795 1 N py 23 -1.158795 2 N py
480
5 -0.726829 1 N py 20 0.726829 2 N py
481
7 0.164687 1 N px 22 -0.164687 2 N px
483
Vector 17 Occ=0.000000E+00 E= 1.134646E+00
484
MO Center= 8.0E-16, 1.1E-15, -6.8E-14, r^2= 1.3E+00
485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
486
----- ------------ --------------- ----- ------------ ---------------
487
18 2.202794 2 N s 3 -2.202794 1 N s
488
21 0.660920 2 N pz 6 0.660920 1 N pz
489
9 0.461433 1 N pz 24 0.461433 2 N pz
490
30 -0.380757 2 N dzz 15 0.380757 1 N dzz
491
17 -0.375824 2 N s 2 0.375824 1 N s
454
Vector 15 Occ=0.000000D+00 E= 1.055369D+00
455
MO Center= 6.0D-16, 4.2D-16, -2.8D-14, r^2= 1.9D+00
456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
457
----- ------------ --------------- ----- ------------ ---------------
458
22 0.959935 2 N px 7 -0.959935 1 N px
459
8 -0.669666 1 N py 23 0.669666 2 N py
460
19 -0.602099 2 N px 4 0.602099 1 N px
461
20 -0.420034 2 N py 5 0.420034 1 N py
463
Vector 16 Occ=0.000000D+00 E= 1.055369D+00
464
MO Center= 9.6D-17, -1.4D-16, -1.9D-14, r^2= 1.9D+00
465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
466
----- ------------ --------------- ----- ------------ ---------------
467
23 0.959935 2 N py 8 -0.959935 1 N py
468
22 -0.669666 2 N px 7 0.669666 1 N px
469
20 -0.602099 2 N py 5 0.602099 1 N py
470
19 0.420034 2 N px 4 -0.420034 1 N px
472
Vector 17 Occ=0.000000D+00 E= 1.134646D+00
473
MO Center= -8.2D-16, 3.3D-16, -4.8D-14, r^2= 1.3D+00
474
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
475
----- ------------ --------------- ----- ------------ ---------------
476
3 2.202794 1 N s 18 -2.202794 2 N s
477
21 -0.660920 2 N pz 6 -0.660920 1 N pz
478
9 -0.461433 1 N pz 24 -0.461433 2 N pz
479
30 0.380757 2 N dzz 15 -0.380757 1 N dzz
480
17 0.375824 2 N s 2 -0.375824 1 N s
611
600
Z 0.0000000 0.0000000
612
601
Total 0.0000000 0.0000000
613
602
------------------------------------
615
604
Cpu & wall time / sec 0.0 0.0
617
606
X axis ( a symmetry)
619
608
dipole file size = 900
620
dipole file name = /scratch/n2.d1x
609
dipole file name = ./n2.d1x
622
611
Y axis ( a symmetry)
624
613
dipole file size = 900
625
dipole file name = /scratch/n2.d1y
614
dipole file name = ./n2.d1y
627
616
Z axis ( a symmetry)
629
618
dipole file size = 900
630
dipole file name = /scratch/n2.d1z
632
#quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0%
635
Integral file = /scratch/n2.aoints.0
619
dipole file name = ./n2.d1z
621
#quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0%
624
Integral file = ./n2.aoints.0
636
625
Record size in doubles = 65536 No. of integs per rec = 43688
637
Max. records in memory = 2 Max. records in file = 225835
626
Max. records in memory = 5 Max. records in file = 495025
638
627
No. of bits per label = 8 No. of bits per value = 64
641
File balance: exchanges= 0 moved= 0 time= 0.0
644
630
Fock matrix recomputed
645
631
1-e file size = 900
646
1-e file name = /scratch/n2.f1
647
Cpu & wall time / sec 0.0 0.1
632
1-e file name = ./n2.f1
633
Cpu & wall time / sec 0.2 0.2
649
635
tce_ao2e: fast2e=1
650
636
half-transformed integrals in memory
652
638
2-e (intermediate) file size = 2140200
653
2-e (intermediate) file name = /scratch/n2.v2i
654
Cpu & wall time / sec 0.1 0.1
639
2-e (intermediate) file name = ./n2.v2i
640
Cpu & wall time / sec 0.9 1.0
656
642
tce_mo2e: fast2e=1
657
643
2-e integrals stored in memory
659
645
2-e file size = 1356121
660
2-e file name = /scratch/n2.v2
661
Cpu & wall time / sec 0.1 0.1
646
2-e file name = ./n2.v2
647
Cpu & wall time / sec 0.2 0.2
664
655
t1 file size = 161
665
t1 file name = /scratch/n2.t1
656
t1 file name = ./n2.t1
666
657
t1 file handle = -998
669
660
t2 file size = 51842
670
t2 file name = /scratch/n2.t2
661
t2 file name = ./n2.t2
671
662
t2 file handle = -992
674
665
-----------------------------------------------------------------
675
666
Iter Residuum Correlation Cpu Wall V2*C2
676
667
-----------------------------------------------------------------
677
1 0.1545212495643 -0.3113644265718 0.1 0.2 0.0
678
2 0.0417703097729 -0.3051401663799 0.1 0.1 0.0
679
3 0.0152780478575 -0.3134841414499 0.1 0.2 0.0
680
4 0.0074069046487 -0.3137841754255 0.1 0.2 0.0
681
5 0.0036859159394 -0.3145246653081 0.1 0.2 0.0
682
MICROCYCLE DIIS UPDATE: 5 5
683
6 0.0006588513418 -0.3148717237593 0.1 0.2 0.0
684
7 0.0002210833388 -0.3149136406044 0.1 0.1 0.0
685
8 0.0001039815767 -0.3149138551830 0.1 0.1 0.0
686
9 0.0000527814215 -0.3149149290637 0.1 0.2 0.0
687
10 0.0000277933537 -0.3149159511785 0.1 0.1 0.0
688
MICROCYCLE DIIS UPDATE: 10 5
689
11 0.0000033504644 -0.3149176712862 0.1 0.2 0.0
690
12 0.0000011217496 -0.3149175034700 0.1 0.1 0.0
691
13 0.0000004519069 -0.3149176464237 0.1 0.2 0.0
692
14 0.0000002123784 -0.3149176537075 0.1 0.1 0.0
693
15 0.0000001000106 -0.3149176690594 0.1 0.1 0.0
694
MICROCYCLE DIIS UPDATE: 15 5
695
16 0.0000000179153 -0.3149176771879 0.1 0.1 0.0
668
1 0.1545212495621 -0.3113644265730 0.2 0.2 0.0
669
2 0.0417703097727 -0.3051401663816 0.2 0.2 0.0
670
3 0.0152780478573 -0.3134841414514 0.2 0.2 0.0
671
4 0.0074069046487 -0.3137841754271 0.2 0.2 0.0
672
5 0.0036859159393 -0.3145246653096 0.2 0.2 0.0
673
MICROCYCLE DIIS UPDATE: 5 5
674
6 0.0006588513417 -0.3148717237609 0.2 0.2 0.0
675
7 0.0002210833388 -0.3149136406059 0.2 0.2 0.0
676
8 0.0001039815767 -0.3149138551845 0.2 0.2 0.0
677
9 0.0000527814215 -0.3149149290653 0.2 0.2 0.0
678
10 0.0000277933537 -0.3149159511800 0.2 0.2 0.0
679
MICROCYCLE DIIS UPDATE: 10 5
680
11 0.0000033504644 -0.3149176712877 0.2 0.2 0.0
681
12 0.0000011217496 -0.3149175034716 0.2 0.2 0.0
682
13 0.0000004519069 -0.3149176464252 0.2 0.2 0.0
683
14 0.0000002123784 -0.3149176537090 0.2 0.2 0.0
684
15 0.0000001000106 -0.3149176690610 0.2 0.2 0.0
685
MICROCYCLE DIIS UPDATE: 15 5
686
16 0.0000000179153 -0.3149176771894 0.2 0.2 0.0
696
687
-----------------------------------------------------------------
697
688
Iterations converged
698
CCSD correlation energy / hartree = -0.314917677187885
699
CCSD total energy / hartree = -109.271040793843014
689
CCSD correlation energy / hartree = -0.314917677189428
690
CCSD total energy / hartree = -109.271040793844400
701
692
Singles contributions
750
742
--------------------------------------------------------------
752
744
Iteration 1 using 4 trial vectors
753
0.7165299505362 0.4786909536099 13.02585 0.9 1.1
745
0.7165299505365 0.4786909536101 13.02585 1.1 1.1
755
747
Iteration 2 using 5 trial vectors
756
0.1126517706126 0.4025307132934 10.95342 0.3 0.3
748
0.1126517706124 0.4025307132936 10.95342 0.3 0.3
758
750
Iteration 3 using 6 trial vectors
759
0.0383302611746 0.3973900004397 10.81354 0.3 0.3
751
0.0383302611745 0.3973900004399 10.81354 0.3 0.3
761
753
Iteration 4 using 7 trial vectors
762
0.0090167325156 0.3970386956885 10.80398 0.2 0.3
754
0.0090167325156 0.3970386956887 10.80398 0.3 0.3
764
756
Iteration 5 using 8 trial vectors
765
0.0021990844370 0.3970176439153 10.80340 0.3 0.3
757
0.0021990844370 0.3970176439155 10.80340 0.3 0.3
767
759
Iteration 6 using 9 trial vectors
768
0.0006879937464 0.3970237641588 10.80357 0.3 0.3
760
0.0006879937464 0.3970237641590 10.80357 0.3 0.3
770
762
Iteration 7 using 10 trial vectors
771
0.0001914998759 0.3970247275352 10.80360 0.2 0.3
763
0.0001914998759 0.3970247275354 10.80360 0.3 0.3
773
765
Iteration 8 using 11 trial vectors
774
0.0000474748902 0.3970240914612 10.80358 0.3 0.3
766
0.0000474748902 0.3970240914614 10.80358 0.3 0.3
776
768
Iteration 9 using 12 trial vectors
777
0.0000123185609 0.3970242544681 10.80358 0.3 0.3
769
0.0000123185609 0.3970242544683 10.80358 0.3 0.3
779
771
Iteration 10 using 13 trial vectors
780
0.0000031375146 0.3970243048007 10.80359 0.3 0.4
772
0.0000031375146 0.3970243048009 10.80359 0.3 0.3
782
774
Iteration 11 using 14 trial vectors
783
0.0000007401535 0.3970243049368 10.80359 0.3 0.4
775
0.0000007401535 0.3970243049370 10.80359 0.3 0.3
785
777
Iteration 12 using 15 trial vectors
786
0.0000001564381 0.3970243051062 10.80359 0.3 0.4
778
0.0000001564381 0.3970243051064 10.80359 0.3 0.3
788
780
Iteration 13 using 16 trial vectors
789
0.0000000327286 0.3970243051789 10.80359 0.3 0.3
781
0.0000000327286 0.3970243051791 10.80359 0.3 0.3
790
782
--------------------------------------------------------------
791
783
Iterations converged
792
784
largest EOMCCSD amplitudes: R1 and R2
794
786
Singles contributions
795
8a (alpha) --- 6a (alpha) 0.2759244820
796
8a (alpha) --- 7a (alpha) -0.6232704587
797
9a (alpha) --- 6a (alpha) -0.6232704587
798
9a (alpha) --- 7a (alpha) -0.2759244820
787
8a (alpha) --- 7a (alpha) -0.6756194129
788
9a (alpha) --- 6a (alpha) -0.6756194129
800
790
Doubles contributions
807
797
--------------------------------------------------------------
809
799
Iteration 1 using 4 trial vectors
810
0.7688150685387 0.4786909536099 13.02585 1.1 1.4
800
0.7688150685389 0.4786909536101 13.02585 1.8 1.8
812
802
Iteration 2 using 5 trial vectors
813
0.1118055628100 0.4031444516284 10.97012 0.3 0.4
803
0.1118055628098 0.4031444516285 10.97012 0.5 0.5
815
805
Iteration 3 using 6 trial vectors
816
0.0375973843757 0.3975132757673 10.81689 0.3 0.4
806
0.0375973843756 0.3975132757675 10.81689 0.5 0.5
818
808
Iteration 4 using 7 trial vectors
819
0.0088778603884 0.3970741937568 10.80494 0.4 0.4
809
0.0088778603884 0.3970741937570 10.80494 0.5 0.5
821
811
Iteration 5 using 8 trial vectors
822
0.0023240370803 0.3970222720276 10.80353 0.4 0.5
812
0.0023240370803 0.3970222720278 10.80353 0.5 0.5
824
814
Iteration 6 using 9 trial vectors
825
0.0007399499086 0.3970241344263 10.80358 0.4 0.5
815
0.0007399499086 0.3970241344265 10.80358 0.5 0.5
827
817
Iteration 7 using 10 trial vectors
828
0.0002128340869 0.3970243294615 10.80359 0.4 0.5
818
0.0002128340869 0.3970243294617 10.80359 0.5 0.5
830
820
Iteration 8 using 11 trial vectors
831
0.0000520110421 0.3970237208785 10.80357 0.4 0.6
821
0.0000520110421 0.3970237208787 10.80357 0.5 0.5
833
823
Iteration 9 using 12 trial vectors
834
0.0000126688257 0.3970242451243 10.80358 0.5 0.6
824
0.0000126688257 0.3970242451245 10.80358 0.6 0.6
836
826
Iteration 10 using 13 trial vectors
837
0.0000031362117 0.3970243148023 10.80359 0.5 0.7
827
0.0000031362117 0.3970243148025 10.80359 0.6 0.6
839
829
Iteration 11 using 14 trial vectors
840
0.0000007466010 0.3970243069703 10.80359 0.5 0.7
830
0.0000007466010 0.3970243069705 10.80359 0.6 0.6
842
832
Iteration 12 using 15 trial vectors
843
0.0000001634828 0.3970243055897 10.80359 0.6 0.8
833
0.0000001634828 0.3970243055899 10.80359 0.6 0.6
845
835
Iteration 13 using 16 trial vectors
846
0.0000000329200 0.3970243052518 10.80359 0.6 0.8
836
0.0000000329200 0.3970243052520 10.80359 0.6 0.6
847
837
--------------------------------------------------------------
848
838
Iterations converged
850
840
Excited state root 1
851
Excitation energy / hartree = 0.397024305178925
852
/ eV = 10.803585629551009
841
Excitation energy / hartree = 0.397024305179114
842
/ eV = 10.803585629556140
854
844
EOM-CCSD transition moments / hartree
855
845
--------------------------------------------
941
930
current number of blocks 0 0
942
931
maximum number of blocks 17 47
943
932
current total bytes 0 0
944
maximum total bytes 1060424 22509576
945
maximum total K-bytes 1061 22510
946
maximum total M-bytes 2 23
953
Please use the following acknowledgement where appropriate
954
for results obtained with NWChem:
956
High Performance Computational Chemistry Group, "NWChem, A
957
Computational Chemistry Package for Parallel Computers,
958
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
959
Richland, Washington 99352-0999, USA.
933
maximum total bytes 2633288 22509576
934
maximum total K-bytes 2634 22510
935
maximum total M-bytes 3 23
965
Please use the following citation when publishing results
966
obtained with NWChem:
968
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
969
M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach,
970
P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison,
971
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
972
A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
973
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
974
J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman
975
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark,
976
D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening
977
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
978
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
979
S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
980
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
981
"NWChem, A Computational Chemistry Package for Parallel Computers,
982
Version 5.1.1" (2008),
983
Pacific Northwest National Laboratory,
984
Richland, Washington 99352-0999, USA.
988
Total times cpu: 16.2s wall: 21.4s
989
Format used : Gaussian9x Cube
990
Format used : Gaussian9x Cube
991
Format used : Gaussian9x Cube
992
Format used : Gaussian9x Cube
993
Format used : Gaussian9x Cube
994
Format used : Gaussian9x Cube
995
Format used : Gaussian9x Cube
996
Format used : Gaussian9x Cube
940
Please cite the following reference when publishing
941
results obtained with NWChem:
943
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
944
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
945
E. Apra, T.L. Windus, W.A. de Jong
946
"NWChem: a comprehensive and scalable open-source
947
solution for large scale molecular simulations"
948
Comput. Phys. Commun. 181, 1477 (2010)
949
doi:10.1016/j.cpc.2010.04.018
951
AUTHORS & CONTRIBUTORS
952
----------------------
953
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
954
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
955
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
956
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
957
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
958
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
959
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
960
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
961
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
962
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
963
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
964
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
965
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
967
Total times cpu: 21.5s wall: 22.3s