5
============================== echo of input deck ==============================
10
#permanent_dir /home/marat/codes/nwchem-smd/src/smd/test/spce-fragment/perm
15
lat_a 19.66155506 0.00000000 0.00000000
16
lat_b 0.00000000 19.66155506 0.00000000
17
lat_c 0.00000000 0.00000000 19.66155506
18
veloc input spce.vel0 output spce.vel
19
# veloc input random output spce.vel
20
# charge input charge.dat0 output charge.dat
23
ndata 2 nequil 1 nprint 10
52
set smd:fragment:istart 24
53
set smd:fragment:iend 25
54
set smd:fragment:theory "dft"
55
set smd:fragment:parallel .false.
58
set dft:xcreplicated f
62
#set smd:fragment_istart 1
63
#set smd:fragment_iend 2
64
#set smd:fragment_nproc 1
66
task smd fragment dft gradient
67
================================================================================
74
Northwest Computational Chemistry Package (NWChem) 5.1.1
75
--------------------------------------------------------
78
Environmental Molecular Sciences Laboratory
79
Pacific Northwest National Laboratory
86
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
87
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
89
Pacific Northwest National Laboratory,
90
Battelle Memorial Institute.
92
>>> All Rights Reserved <<<
98
This material was prepared as an account of work sponsored
99
by an agency of the United States Government. Neither the
100
United States Government nor the United States Department
101
of Energy, nor Battelle, nor any of their employees, MAKES
102
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
103
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
104
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
105
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
106
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
112
This software (including any documentation) is being made
113
available to you for your internal use only, solely for use
114
in performance of work directly for the U.S. Federal
115
Government or work under contracts with the U.S. Department
116
of Energy or other U.S. Federal Government agencies. This
117
software is a version which has not yet been evaluated and
118
cleared for commercialization. Adherence to this notice
119
may be necessary for the author, Battelle Memorial
120
Institute, to successfully assert copyright in and
121
commercialize this software. This software is not intended
122
for duplication or distribution to third parties without
123
the permission of the Manager of Software Products at
124
Pacific Northwest National Laboratory, Richland,
131
This software and its documentation were produced with
132
Government support under Contract Number DE-AC05-76RL01830
133
awarded by the United States Department of Energy. The
134
Government retains a paid-up non-exclusive, irrevocable
135
worldwide license to reproduce, prepare derivative works,
136
perform publicly and display publicly by or for the
137
Government, including the right to distribute to other
138
Government contractors.
146
date = Tue May 11 11:25:44 2010
148
compiled = Tue_May_11_10:59:35_2010
149
source = /home/marat/codes/nwchem-dev
150
nwchem branch = Development
153
data base = ./perm/test.db
163
heap = 65536001 doubles = 500.0 Mbytes
164
stack = 65536001 doubles = 500.0 Mbytes
165
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
166
total = 262144002 doubles = 2000.0 Mbytes
171
Directory information
172
---------------------
185
current tokeninput 2 5
186
current tokenoutput 4 5
190
initializing fragment
195
parameters = parameters
198
potential = potential
199
coordinates = coordinates
206
excl_list = excluded_list
207
verlet_list = verlet_list
208
shakelist = shakelist
211
temperature = temperature
218
out of smd_global_init_system
219
finshed initializing fragment
222
executing in serial mode 0
223
in smd_task_iterate 0
226
in smd_task_execute 0
228
initializing fragment
229
out of smd_global_init_system
230
finshed initializing fragment
232
initializing fragment
233
out of smd_global_init_system
234
finshed initializing fragment
236
initializing fragment
237
out of smd_global_init_system
238
finshed initializing fragment
240
initializing fragment
241
out of smd_global_init_system
242
finshed initializing fragment
246
initializing fragment
247
out of smd_global_init_system
248
finshed initializing fragment
250
initializing fragment
251
out of smd_global_init_system
252
finshed initializing fragment
254
initializing fragment
255
out of smd_global_init_system
256
finshed initializing fragment
257
in smd_geom_init_system 0
258
in smd_geom_find_neighbors_gen 0
259
1: smd_geom_find_neighbors_gen 0
260
5: WARNING:armci_set_mem_offset: offset changed -223464972288 to -327291678720
270
Caching 1-el integrals
280
Caching 1-el integrals
284
SCF calculation type: DFT
285
Wavefunction type: closed shell.
287
No. of electrons : 30
292
Use of symmetry is: off; symmetry adaption is: off
293
Maximum number of iterations: 200
294
AO basis - number of functions: 39
296
Convergence on energy requested: 1.00D-06
297
Convergence on density requested: 1.00D-05
298
Convergence on gradient requested: 5.00D-04
302
B3LYP Method XC Potential
303
Hartree-Fock (Exact) Exchange 0.200
304
Slater Exchange Functional 0.800 local
305
Becke 1988 Exchange Functional 0.720 non-local
306
Lee-Yang-Parr Correlation Functional 0.810
307
VWN I RPA Correlation Functional 0.190 local
311
Grid used for XC integration: medium
312
Radial quadrature: Mura-Knowles
313
Angular quadrature: Lebedev.
314
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
315
--- ---------- --------- --------- ---------
320
Number of quadrature shells: 417
321
Spatial weights used: Erf1
323
Convergence Information
324
-----------------------
325
Convergence aids based upon iterative change in
326
total energy or number of iterations.
327
Levelshifting, if invoked, occurs when the
328
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
329
DIIS, if invoked, will attempt to extrapolate
330
using up to (NFOCK): 10 stored Fock matrices.
332
Damping( 0%) Levelshifting(0.5) DIIS
333
--------------- ------------------- ---------------
334
dE on: start ASAP start
335
dE off: 2 iters 200 iters 200 iters
338
Screening Tolerance Information
339
-------------------------------
340
Density screening/tol_rho: 1.00D-10
341
AO Gaussian exp screening on grid/accAOfunc: 14
342
CD Gaussian exp screening on grid/accCDfunc: 20
343
XC Gaussian exp screening on grid/accXCfunc: 20
344
Schwarz screening/accCoul: 1.00D-08
349
SCF calculation type: DFT
350
Wavefunction type: closed shell.
352
No. of electrons : 40
357
Use of symmetry is: off; symmetry adaption is: off
358
Maximum number of iterations: 200
359
AO basis - number of functions: 52
361
Convergence on energy requested: 1.00D-06
362
Convergence on density requested: 1.00D-05
363
Convergence on gradient requested: 5.00D-04
367
B3LYP Method XC Potential
368
Hartree-Fock (Exact) Exchange 0.200
369
Slater Exchange Functional 0.800 local
370
Becke 1988 Exchange Functional 0.720 non-local
371
Lee-Yang-Parr Correlation Functional 0.810
372
VWN I RPA Correlation Functional 0.190 local
376
Grid used for XC integration: medium
377
Radial quadrature: Mura-Knowles
378
Angular quadrature: Lebedev.
379
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
380
--- ---------- --------- --------- ---------
385
Number of quadrature shells: 556
386
Spatial weights used: Erf1
388
Convergence Information
389
-----------------------
390
Convergence aids based upon iterative change in
391
total energy or number of iterations.
392
Levelshifting, if invoked, occurs when the
393
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
394
DIIS, if invoked, will attempt to extrapolate
395
using up to (NFOCK): 10 stored Fock matrices.
397
Damping( 0%) Levelshifting(0.5) DIIS
398
--------------- ------------------- ---------------
399
dE on: start ASAP start
400
dE off: 2 iters 200 iters 200 iters
403
Screening Tolerance Information
404
-------------------------------
405
Density screening/tol_rho: 1.00D-10
406
AO Gaussian exp screening on grid/accAOfunc: 14
407
CD Gaussian exp screening on grid/accCDfunc: 20
408
XC Gaussian exp screening on grid/accXCfunc: 20
409
Schwarz screening/accCoul: 1.00D-08
411
Nuclear repulsion energy = 78.4929509673727
412
Bq nuclear interaction energy = 1.62424807396955
414
Superposition of Atomic Density Guess
415
-------------------------------------
417
Sum of atomic energies: -227.25245193
418
Nuclear repulsion energy = 129.965056630125
419
Bq nuclear interaction energy = 1.49424316896683
421
Superposition of Atomic Density Guess
422
-------------------------------------
424
Sum of atomic energies: -303.00326924
425
Nuclear repulsion energy = 78.4929509673727
426
Bq nuclear interaction energy = 1.62424807396955
428
Non-variational initial energy
429
------------------------------
431
Total energy = -227.670700
432
1-e energy = -469.066748
433
2-e energy = 161.278849
437
Nuclear repulsion energy = 129.965056630125
438
Bq nuclear interaction energy = 1.49424316896683
440
Non-variational initial energy
441
------------------------------
443
Total energy = -303.524895
444
1-e energy = -675.382863
445
2-e energy = 240.398668
449
Nuclear repulsion energy = 78.4929509673727
450
Bq nuclear interaction energy = 1.62424807396955
451
Time after variat. SCF: 1.3
452
Time prior to 1st pass: 1.3
454
Integral file = ./data/test0002.aoints.0
455
Record size in doubles = 65536 No. of integs per rec = 43688
456
Max. records in memory = 4 Max. records in file = 56197
457
No. of bits per label = 8 No. of bits per value = 64
460
#quartets = 5.367D+04 #integrals = 2.256D+05 #direct = 0.0% #cached =100.0%
462
Nuclear repulsion energy = 129.965056630125
463
Bq nuclear interaction energy = 1.49424316896683
464
Time after variat. SCF: 0.4
465
Time prior to 1st pass: 0.4
467
Integral file = ./data/test0001.aoints.0
468
Record size in doubles = 65536 No. of integs per rec = 43688
469
Max. records in memory = 9 Max. records in file = 37465
470
No. of bits per label = 8 No. of bits per value = 64
473
#quartets = 1.309D+05 #integrals = 5.315D+05 #direct = 0.0% #cached =100.0%
475
Nuclear repulsion energy = 78.4929509673727
476
Bq nuclear interaction energy = 1.62424807396955
478
Grid_pts file = ./data/test0002.gridpts.0
479
Record size in doubles = 12289 No. of grid_pts per rec = 3070
480
Max. records in memory = 18 Max. recs in file = 599287
482
Nuclear repulsion energy = 129.965056630125
483
Bq nuclear interaction energy = 1.49424316896683
485
Grid_pts file = ./data/test0001.gridpts.0
486
Record size in doubles = 12289 No. of grid_pts per rec = 3070
487
Max. records in memory = 23 Max. recs in file = 299699
490
Memory utilization after 1st SCF pass:
491
Heap Space remaining (MW): 65.02 65021405
492
Stack Space remaining (MW): 65.54 65535569
494
convergence iter energy DeltaE RMS-Dens Diis-err time
495
---------------- ----- ----------------- --------- --------- --------- ------
496
d= 0,ls=0.0,diis 1 -229.1723445395 -3.09D+02 2.73D-02 9.63D-01 2.5
498
Memory utilization after 1st SCF pass:
499
Heap Space remaining (MW): 64.63 64631766
500
Stack Space remaining (MW): 65.54 65535421
502
convergence iter energy DeltaE RMS-Dens Diis-err time
503
---------------- ----- ----------------- --------- --------- --------- ------
504
d= 0,ls=0.0,diis 1 -305.5793138596 -4.37D+02 2.44D-02 1.25D+00 2.3
505
Nuclear repulsion energy = 78.4929509673727
506
Bq nuclear interaction energy = 1.62424807396955
507
d= 0,ls=0.0,diis 2 -229.1602247829 1.21D-02 1.41D-02 1.28D+00 3.6
508
Nuclear repulsion energy = 78.4929509673727
509
Bq nuclear interaction energy = 1.62424807396955
510
d= 0,ls=0.0,diis 3 -229.2745881489 -1.14D-01 1.57D-03 1.78D-02 4.6
511
Nuclear repulsion energy = 129.965056630125
512
Bq nuclear interaction energy = 1.49424316896683
513
d= 0,ls=0.0,diis 2 -305.5639159735 1.54D-02 1.25D-02 1.66D+00 4.0
514
Nuclear repulsion energy = 78.4929509673727
515
Bq nuclear interaction energy = 1.62424807396955
516
d= 0,ls=0.0,diis 4 -229.2760367235 -1.45D-03 4.94D-04 1.44D-03 5.7
517
Nuclear repulsion energy = 129.965056630125
518
Bq nuclear interaction energy = 1.49424316896683
519
d= 0,ls=0.0,diis 3 -305.7137679594 -1.50D-01 1.48D-03 2.45D-02 5.7
520
Nuclear repulsion energy = 78.4929509673727
521
Bq nuclear interaction energy = 1.62424807396955
522
d= 0,ls=0.0,diis 5 -229.2761658640 -1.29D-04 6.90D-05 2.64D-05 6.8
523
Nuclear repulsion energy = 78.4929509673727
524
Bq nuclear interaction energy = 1.62424807396955
525
d= 0,ls=0.0,diis 6 -229.2761683619 -2.50D-06 1.07D-05 3.13D-07 7.9
526
Nuclear repulsion energy = 129.965056630125
527
Bq nuclear interaction energy = 1.49424316896683
528
d= 0,ls=0.0,diis 4 -305.7157820049 -2.01D-03 4.41D-04 1.96D-03 7.4
529
Nuclear repulsion energy = 78.4929509673727
530
Bq nuclear interaction energy = 1.62424807396955
531
d= 0,ls=0.0,diis 7 -229.2761683833 -2.15D-08 4.34D-06 1.31D-07 8.9
532
Nuclear repulsion energy = 78.4929509673727
533
Bq nuclear interaction energy = 1.62424807396955
536
Total DFT energy = -229.276168383339
537
One electron energy = -473.130997015351
538
Coulomb energy = 191.754442560064
539
Exchange-Corr. energy = -28.016812969394
540
Nuclear repulsion energy = 80.117199041342
542
Numeric. integr. density = 30.000003818452
544
Total iterative time = 7.7s
548
DFT Final Molecular Orbital Analysis
549
------------------------------------
551
Vector 3 Occ=2.000000D+00 E=-1.911317D+01
552
MO Center= 8.6D-01, -1.1D+00, -2.5D+00, r^2= 1.5D-02
553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
554
----- ------------ --------------- ----- ------------ ---------------
557
Vector 4 Occ=2.000000D+00 E=-1.096787D+00
558
MO Center= -1.6D-01, -2.1D-01, -1.3D-01, r^2= 8.1D-01
559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
560
----- ------------ --------------- ----- ------------ ---------------
561
6 0.474384 1 O s 2 0.461137 1 O s
564
Vector 5 Occ=2.000000D+00 E=-1.060333D+00
565
MO Center= -2.2D+00, -1.6D+00, 3.5D-01, r^2= 8.3D-01
566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
567
----- ------------ --------------- ----- ------------ ---------------
568
32 -0.479866 7 O s 28 -0.457431 7 O s
571
Vector 6 Occ=2.000000D+00 E=-9.738768D-01
572
MO Center= 7.6D-01, -1.2D+00, -2.4D+00, r^2= 5.8D-01
573
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
574
----- ------------ --------------- ----- ------------ ---------------
575
19 0.485951 4 O s 15 0.462355 4 O s
578
Vector 7 Occ=2.000000D+00 E=-6.150670D-01
579
MO Center= -6.3D-02, -1.2D-01, -1.3D-01, r^2= 8.2D-01
580
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
581
----- ------------ --------------- ----- ------------ ---------------
582
4 -0.352357 1 O py 3 0.350813 1 O px
583
10 -0.250489 2 H s 12 0.243332 3 H s
584
8 -0.187652 1 O py 7 0.186834 1 O px
587
Vector 8 Occ=2.000000D+00 E=-5.951364D-01
588
MO Center= -2.2D+00, -1.6D+00, 3.4D-01, r^2= 1.1D+00
589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
590
----- ------------ --------------- ----- ------------ ---------------
591
29 0.490285 7 O px 33 0.259402 7 O px
592
36 -0.245132 8 H s 38 0.242336 9 H s
594
Vector 9 Occ=2.000000D+00 E=-5.250181D-01
595
MO Center= 4.5D-01, -9.3D-01, -1.7D+00, r^2= 2.0D+00
596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
597
----- ------------ --------------- ----- ------------ ---------------
598
5 -0.290580 1 O pz 17 0.289529 4 O py
599
18 0.250997 4 O pz 23 0.226552 5 H s
600
25 -0.196867 6 H s 9 -0.195970 1 O pz
602
Vector 10 Occ=2.000000D+00 E=-4.600508D-01
603
MO Center= -7.0D-01, -9.8D-01, -3.8D-01, r^2= 3.4D+00
604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
605
----- ------------ --------------- ----- ------------ ---------------
606
4 -0.320085 1 O py 3 -0.240739 1 O px
607
32 -0.225631 7 O s 30 0.225575 7 O py
608
8 -0.220713 1 O py 6 0.187984 1 O s
609
17 -0.183532 4 O py 7 -0.175440 1 O px
612
Vector 11 Occ=2.000000D+00 E=-4.330487D-01
613
MO Center= -1.2D+00, -1.4D+00, -2.2D-01, r^2= 4.0D+00
614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
615
----- ------------ --------------- ----- ------------ ---------------
616
30 -0.399242 7 O py 34 -0.307606 7 O py
617
5 -0.270792 1 O pz 32 0.207310 7 O s
618
9 -0.199688 1 O pz 17 -0.199419 4 O py
621
Vector 12 Occ=2.000000D+00 E=-3.912796D-01
622
MO Center= -4.1D-01, -6.7D-01, -3.7D-01, r^2= 2.6D+00
623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
624
----- ------------ --------------- ----- ------------ ---------------
625
3 0.384053 1 O px 5 -0.350553 1 O pz
626
7 0.285593 1 O px 9 -0.276630 1 O pz
627
30 0.240362 7 O py 4 0.199902 1 O py
628
34 0.194020 7 O py 17 -0.175496 4 O py
630
Vector 13 Occ=2.000000D+00 E=-3.702454D-01
631
MO Center= -2.3D+00, -1.9D+00, 4.4D-01, r^2= 6.5D-01
632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
633
----- ------------ --------------- ----- ------------ ---------------
634
31 -0.585857 7 O pz 35 -0.478791 7 O pz
635
30 -0.232345 7 O py 34 -0.185794 7 O py
637
Vector 14 Occ=2.000000D+00 E=-3.329886D-01
638
MO Center= 8.6D-01, -9.9D-01, -2.4D+00, r^2= 1.1D+00
639
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
640
----- ------------ --------------- ----- ------------ ---------------
641
18 -0.345154 4 O pz 16 0.323335 4 O px
642
17 0.282750 4 O py 19 0.260660 4 O s
643
22 -0.251614 4 O pz 20 0.250547 4 O px
644
21 0.220818 4 O py 5 -0.158160 1 O pz
646
Vector 15 Occ=2.000000D+00 E=-2.845085D-01
647
MO Center= 8.5D-01, -1.1D+00, -2.5D+00, r^2= 6.3D-01
648
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
649
----- ------------ --------------- ----- ------------ ---------------
650
16 -0.504269 4 O px 20 -0.421059 4 O px
651
18 -0.354406 4 O pz 22 -0.290440 4 O pz
653
Vector 16 Occ=0.000000D+00 E=-1.735294D-02
654
MO Center= -6.1D-01, -2.1D-01, 9.3D-02, r^2= 4.1D+00
655
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
656
----- ------------ --------------- ----- ------------ ---------------
657
6 -0.914391 1 O s 11 0.756502 2 H s
658
13 0.649874 3 H s 32 -0.491483 7 O s
659
37 0.462305 8 H s 39 0.409225 9 H s
660
9 -0.205004 1 O pz 34 -0.193943 7 O py
661
2 -0.190622 1 O s 8 -0.185699 1 O py
663
Vector 17 Occ=0.000000D+00 E= 3.339182D-02
664
MO Center= -2.4D+00, -1.0D+00, 1.5D-01, r^2= 4.2D+00
665
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
666
----- ------------ --------------- ----- ------------ ---------------
667
37 -1.197718 8 H s 32 0.832638 7 O s
668
6 -0.440625 1 O s 11 0.440190 2 H s
669
13 0.413329 3 H s 33 -0.353910 7 O px
670
39 -0.288385 9 H s 34 0.263505 7 O py
671
29 -0.208247 7 O px 8 -0.174649 1 O py
673
Vector 18 Occ=0.000000D+00 E= 8.381310D-02
674
MO Center= 1.1D-01, 1.3D-01, 1.8D-01, r^2= 2.5D+00
675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
676
----- ------------ --------------- ----- ------------ ---------------
677
13 -1.171390 3 H s 11 1.143421 2 H s
678
8 -0.482231 1 O py 7 0.465006 1 O px
679
4 -0.293421 1 O py 3 0.280021 1 O px
680
9 0.247194 1 O pz 5 0.157760 1 O pz
682
Vector 19 Occ=0.000000D+00 E= 1.159956D-01
683
MO Center= 6.4D-01, -2.0D+00, -2.4D+00, r^2= 2.6D+00
684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
685
----- ------------ --------------- ----- ------------ ---------------
686
26 1.247699 6 H s 19 -0.957894 4 O s
687
24 0.476176 5 H s 21 0.448296 4 O py
688
17 0.280609 4 O py 13 -0.262822 3 H s
689
39 0.172933 9 H s 15 -0.170753 4 O s
690
9 0.161593 1 O pz 25 0.156258 6 H s
692
Vector 20 Occ=0.000000D+00 E= 1.629029D-01
693
MO Center= -1.5D+00, -1.1D+00, 1.5D-01, r^2= 3.0D+00
694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
695
----- ------------ --------------- ----- ------------ ---------------
696
39 1.635233 9 H s 37 -0.755736 8 H s
697
33 -0.659833 7 O px 32 -0.450247 7 O s
698
29 -0.387538 7 O px 13 -0.331489 3 H s
699
11 -0.281381 2 H s 26 -0.269249 6 H s
700
34 -0.266924 7 O py 7 0.246203 1 O px
702
Vector 21 Occ=0.000000D+00 E= 2.650106D-01
703
MO Center= 3.4D-01, -1.0D+00, -1.7D+00, r^2= 2.4D+00
704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
705
----- ------------ --------------- ----- ------------ ---------------
706
24 1.850260 5 H s 26 -0.776999 6 H s
707
22 -0.572889 4 O pz 19 -0.542090 4 O s
708
21 -0.443745 4 O py 9 0.333457 1 O pz
709
18 -0.299424 4 O pz 39 -0.276442 9 H s
710
5 0.260420 1 O pz 20 0.256215 4 O px
712
Vector 22 Occ=0.000000D+00 E= 7.107299D-01
713
MO Center= -5.2D-01, -6.2D-01, -5.5D-03, r^2= 3.6D+00
714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
715
----- ------------ --------------- ----- ------------ ---------------
716
12 -0.861293 3 H s 10 0.724651 2 H s
717
13 0.548788 3 H s 11 -0.520727 2 H s
718
36 0.502539 8 H s 38 -0.356645 9 H s
719
39 0.353670 9 H s 33 0.337190 7 O px
720
7 0.336034 1 O px 37 -0.257942 8 H s
722
Vector 23 Occ=0.000000D+00 E= 7.327394D-01
723
MO Center= -8.5D-01, -5.3D-01, -7.6D-02, r^2= 3.2D+00
724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
725
----- ------------ --------------- ----- ------------ ---------------
726
38 0.803283 9 H s 39 -0.794268 9 H s
727
10 0.758832 2 H s 11 -0.439822 2 H s
728
23 0.402813 5 H s 6 0.396563 1 O s
729
8 -0.387048 1 O py 24 -0.342679 5 H s
730
2 -0.313888 1 O s 12 0.294784 3 H s
732
Vector 24 Occ=0.000000D+00 E= 7.664838D-01
733
MO Center= -2.7D+00, -1.5D+00, 2.0D-01, r^2= 2.5D+00
734
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
735
----- ------------ --------------- ----- ------------ ---------------
736
36 1.057282 8 H s 37 -0.880649 8 H s
737
30 -0.480166 7 O py 34 0.409533 7 O py
738
10 -0.403618 2 H s 11 0.297202 2 H s
739
31 0.245574 7 O pz 29 0.232421 7 O px
740
24 0.220669 5 H s 23 -0.181795 5 H s
742
Vector 25 Occ=0.000000D+00 E= 7.854814D-01
743
MO Center= -1.5D+00, -1.5D+00, 8.8D-02, r^2= 3.1D+00
744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
745
----- ------------ --------------- ----- ------------ ---------------
746
35 -0.659953 7 O pz 31 0.605735 7 O pz
747
38 -0.499439 9 H s 12 0.490244 3 H s
748
30 0.463621 7 O py 39 0.395509 9 H s
749
34 -0.389385 7 O py 13 -0.355915 3 H s
750
33 0.333691 7 O px 10 0.247574 2 H s
752
Nuclear repulsion energy = 78.4929509673727
753
Bq nuclear interaction energy = 1.62424807396955
757
x = -0.97354130 y = -1.99218076 z = -1.43880223
759
moments of inertia (a.u.)
761
395.961454348948 -96.721428740359 268.963297897193
762
-96.721428740359 641.125812842408 15.539334933593
763
268.963297897193 15.539334933593 425.740455176382
765
Multipole analysis of the density
766
---------------------------------
768
L x y z total alpha beta nuclear
769
- - - - ----- ----- ---- -------
770
0 0 0 0 0.000000 -15.000000 -15.000000 30.000000
772
1 1 0 0 -0.144839 14.675947 14.675947 -29.496733
773
1 0 1 0 1.344862 30.098824 30.098824 -58.852785
774
1 0 0 1 1.091622 21.697514 21.697514 -42.303406
776
2 2 0 0 -13.642217 -115.534189 -115.534189 217.426161
777
2 1 1 0 -5.511071 -56.608864 -56.608864 107.706657
778
2 1 0 1 5.896943 54.267517 54.267517 -102.638091
779
2 0 2 0 -17.255426 -93.065670 -93.065670 168.875913
780
2 0 1 1 3.378611 -38.646033 -38.646033 80.670677
781
2 0 0 2 -22.569694 -124.812035 -124.812035 227.054375
784
Parallel integral file used 8 records with 0 large values
788
NWChem DFT Gradient Module
789
--------------------------
794
wavefunction = closed shell
796
Nuclear repulsion energy = 129.965056630125
797
Bq nuclear interaction energy = 1.49424316896683
798
d= 0,ls=0.0,diis 5 -305.7159575088 -1.76D-04 6.58D-05 3.86D-05 9.1
803
atom coordinates gradient
805
1 OW -0.230547 -0.482510 -0.493218 0.009036 -0.009560 -0.033183
806
2 2HW -0.910848 1.267376 -0.277790 -0.015582 0.013270 0.004332
807
3 3HW 1.141394 -0.784866 0.771008 0.003607 -0.012686 0.014286
808
4 OW 1.634613 -2.102005 -4.777227 0.000000 0.000000 0.000000
809
5 2HW 0.754001 -1.618235 -3.176629 0.000000 0.000000 0.000000
810
6 3HW 1.436192 -3.958765 -5.068245 0.000000 0.000000 0.000000
811
7 OW -4.287788 -3.507961 0.844708 0.000000 0.000000 0.000000
812
8 2HW -5.946968 -2.748291 0.355268 0.000000 0.000000 0.000000
813
9 3HW -2.900729 -2.270191 0.498888 0.000000 0.000000 0.000000
815
----------------------------------------
816
| Time | 1-e(secs) | 2-e(secs) |
817
----------------------------------------
818
| CPU | 0.08 | 0.12 |
819
----------------------------------------
820
| WALL | 0.09 | 0.12 |
821
----------------------------------------
822
finished energydft 5.928787750094959E-323
825
NWChem Electrostatic Potential Fit Module
826
-----------------------------------------
832
Number of basis functions is 39
837
Maximum number of grid points is 2508
838
Number of grid points is 2507
839
Grid range 0.300000 nm
840
Grid spacing 0.050000 nm
841
Probe radius 0.070000 nm
842
Atom radius factor 1.000000
849
Recovering from shell 0
851
05/11/10 11:25:54 er shell 1 of 27
852
05/11/10 11:25:54 er shell 2 of 27
853
05/11/10 11:25:54 er shell 3 of 27
854
05/11/10 11:25:54 er shell 4 of 27
855
05/11/10 11:25:54 er shell 5 of 27
856
05/11/10 11:25:54 er shell 6 of 27
857
05/11/10 11:25:54 er shell 7 of 27
858
05/11/10 11:25:54 er shell 8 of 27
859
05/11/10 11:25:54 er shell 9 of 27
860
05/11/10 11:25:54 er shell 10 of 27
861
05/11/10 11:25:54 er shell 11 of 27
862
05/11/10 11:25:54 er shell 12 of 27
863
05/11/10 11:25:54 er shell 13 of 27
864
05/11/10 11:25:54 er shell 14 of 27
865
05/11/10 11:25:54 er shell 15 of 27
866
05/11/10 11:25:54 er shell 16 of 27
867
05/11/10 11:25:54 er shell 17 of 27
868
05/11/10 11:25:54 er shell 18 of 27
869
05/11/10 11:25:54 er shell 19 of 27
870
05/11/10 11:25:54 er shell 20 of 27
871
05/11/10 11:25:54 er shell 21 of 27
872
05/11/10 11:25:54 er shell 22 of 27
873
05/11/10 11:25:54 er shell 23 of 27
874
05/11/10 11:25:54 er shell 24 of 27
875
05/11/10 11:25:54 er shell 25 of 27
876
05/11/10 11:25:54 er shell 26 of 27
877
05/11/10 11:25:54 er shell 27 of 27
878
Nuclear repulsion energy = 129.965056630125
879
Bq nuclear interaction energy = 1.49424316896683
880
d= 0,ls=0.0,diis 6 -305.7159612072 -3.70D-06 1.44D-05 1.14D-06 10.8
881
Nuclear repulsion energy = 129.965056630125
882
Bq nuclear interaction energy = 1.49424316896683
883
d= 0,ls=0.0,diis 7 -305.7159612866 -7.94D-08 5.30D-06 3.56D-07 12.5
884
Nuclear repulsion energy = 129.965056630125
885
Bq nuclear interaction energy = 1.49424316896683
888
Total DFT energy = -305.715961286555
889
One electron energy = -681.820479872818
890
Coulomb energy = 281.984731623098
891
Exchange-Corr. energy = -37.339512835926
892
Nuclear repulsion energy = 131.459299799091
894
Numeric. integr. density = 39.999988176443
896
Total iterative time = 12.1s
900
DFT Final Molecular Orbital Analysis
901
------------------------------------
903
Vector 4 Occ=2.000000D+00 E=-1.911832D+01
904
MO Center= -9.7D-01, 5.2D-01, -2.5D+00, r^2= 1.5D-02
905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
906
----- ------------ --------------- ----- ------------ ---------------
909
Vector 5 Occ=2.000000D+00 E=-1.059258D+00
910
MO Center= -9.0D-01, 6.0D-01, 2.4D+00, r^2= 5.7D-01
911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
912
----- ------------ --------------- ----- ------------ ---------------
913
19 -0.479266 4 O s 15 -0.466671 4 O s
916
Vector 6 Occ=2.000000D+00 E=-9.968653D-01
917
MO Center= 7.4D-01, 5.4D-01, -4.1D-01, r^2= 2.4D+00
918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
919
----- ------------ --------------- ----- ------------ ---------------
920
6 0.397429 1 O s 2 0.375944 1 O s
921
32 0.254412 7 O s 28 0.250802 7 O s
924
Vector 7 Occ=2.000000D+00 E=-9.817636D-01
925
MO Center= 1.4D+00, 1.2D+00, -9.1D-01, r^2= 2.8D+00
926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
927
----- ------------ --------------- ----- ------------ ---------------
928
32 0.407013 7 O s 28 0.385853 7 O s
929
6 -0.234279 1 O s 2 -0.226389 1 O s
932
Vector 8 Occ=2.000000D+00 E=-9.708968D-01
933
MO Center= -9.1D-01, 4.0D-01, -2.2D+00, r^2= 1.6D+00
934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
935
----- ------------ --------------- ----- ------------ ---------------
936
45 -0.454605 10 O s 41 -0.441042 10 O s
937
40 0.200397 10 O s 6 0.165879 1 O s
940
Vector 9 Occ=2.000000D+00 E=-5.785066D-01
941
MO Center= -9.1D-01, 5.9D-01, 2.4D+00, r^2= 9.1D-01
942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
943
----- ------------ --------------- ----- ------------ ---------------
944
16 -0.431201 4 O px 17 -0.284267 4 O py
945
23 0.257104 5 H s 25 -0.247633 6 H s
948
Vector 10 Occ=2.000000D+00 E=-5.268065D-01
949
MO Center= 7.0D-01, 5.5D-01, -2.4D-01, r^2= 2.9D+00
950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
951
----- ------------ --------------- ----- ------------ ---------------
952
5 0.394500 1 O pz 29 0.248501 7 O px
953
12 0.214927 3 H s 9 0.204077 1 O pz
956
Vector 11 Occ=2.000000D+00 E=-5.163160D-01
957
MO Center= 1.4D+00, 1.1D+00, -6.7D-01, r^2= 2.8D+00
958
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
959
----- ------------ --------------- ----- ------------ ---------------
960
29 0.362754 7 O px 5 -0.246534 1 O pz
961
36 -0.202117 8 H s 38 0.194814 9 H s
962
33 0.185143 7 O px 3 -0.162846 1 O px
963
10 0.161836 2 H s 31 -0.153030 7 O pz
965
Vector 12 Occ=2.000000D+00 E=-4.937931D-01
966
MO Center= -1.1D+00, 4.2D-01, -2.5D+00, r^2= 9.8D-01
967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
968
----- ------------ --------------- ----- ------------ ---------------
969
43 0.396688 10 O py 42 -0.294294 10 O px
970
51 0.246121 12 H s 49 -0.244021 11 H s
971
47 0.213761 10 O py 46 -0.161368 10 O px
974
Vector 13 Occ=2.000000D+00 E=-4.269269D-01
975
MO Center= -7.2D-01, 5.8D-01, 1.7D+00, r^2= 2.0D+00
976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
977
----- ------------ --------------- ----- ------------ ---------------
978
18 -0.501331 4 O pz 22 -0.357925 4 O pz
979
19 0.282144 4 O s 3 -0.166633 1 O px
982
Vector 14 Occ=2.000000D+00 E=-3.865455D-01
983
MO Center= 6.0D-01, 8.3D-01, 1.7D-01, r^2= 4.5D+00
984
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
985
----- ------------ --------------- ----- ------------ ---------------
986
3 -0.320557 1 O px 17 -0.245446 4 O py
987
7 -0.229860 1 O px 32 0.228078 7 O s
988
29 -0.206904 7 O px 21 -0.195859 4 O py
989
6 -0.184286 1 O s 30 0.183520 7 O py
992
Vector 15 Occ=2.000000D+00 E=-3.641045D-01
993
MO Center= 2.4D-01, 1.1D+00, 8.4D-01, r^2= 5.9D+00
994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
995
----- ------------ --------------- ----- ------------ ---------------
996
17 0.401237 4 O py 21 0.315804 4 O py
997
16 -0.265586 4 O px 30 0.246200 7 O py
998
20 -0.211889 4 O px 34 0.191649 7 O py
999
32 0.187254 7 O s 31 -0.181413 7 O pz
1001
Vector 16 Occ=2.000000D+00 E=-3.397912D-01
1002
MO Center= 7.7D-01, 8.5D-01, -9.5D-02, r^2= 4.2D+00
1003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1004
----- ------------ --------------- ----- ------------ ---------------
1005
3 -0.349729 1 O px 31 0.280605 7 O pz
1006
7 -0.254304 1 O px 35 0.236143 7 O pz
1007
30 -0.231043 7 O py 17 0.213850 4 O py
1008
34 -0.183773 7 O py 21 0.167145 4 O py
1009
6 -0.162700 1 O s 5 0.150944 1 O pz
1011
Vector 17 Occ=2.000000D+00 E=-3.347728D-01
1012
MO Center= -8.3D-01, 5.6D-01, -2.3D+00, r^2= 1.2D+00
1013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1014
----- ------------ --------------- ----- ------------ ---------------
1015
42 -0.450255 10 O px 46 -0.325983 10 O px
1016
45 -0.283321 10 O s 43 -0.282262 10 O py
1017
47 -0.204538 10 O py 41 -0.164142 10 O s
1018
44 -0.153377 10 O pz
1020
Vector 18 Occ=2.000000D+00 E=-2.993009D-01
1021
MO Center= 3.9D-01, 1.2D-01, -1.4D-01, r^2= 1.0D+00
1022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1023
----- ------------ --------------- ----- ------------ ---------------
1024
4 -0.604005 1 O py 8 -0.483307 1 O py
1026
Vector 19 Occ=2.000000D+00 E=-2.903352D-01
1027
MO Center= 2.1D+00, 1.8D+00, -1.1D+00, r^2= 8.7D-01
1028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1029
----- ------------ --------------- ----- ------------ ---------------
1030
31 -0.453176 7 O pz 30 -0.426396 7 O py
1031
35 -0.365910 7 O pz 34 -0.344171 7 O py
1033
Vector 20 Occ=2.000000D+00 E=-2.808905D-01
1034
MO Center= -8.7D-01, 5.0D-01, -2.3D+00, r^2= 1.1D+00
1035
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1036
----- ------------ --------------- ----- ------------ ---------------
1037
44 0.569148 10 O pz 48 0.438998 10 O pz
1038
43 -0.240667 10 O py 47 -0.190936 10 O py
1040
Vector 21 Occ=0.000000D+00 E= 9.956595D-03
1041
MO Center= -7.5D-01, 4.7D-01, 2.6D+00, r^2= 3.1D+00
1042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1043
----- ------------ --------------- ----- ------------ ---------------
1044
19 0.986701 4 O s 24 -0.841106 5 H s
1045
26 -0.818570 6 H s 22 0.332570 4 O pz
1046
13 -0.294525 3 H s 6 0.273902 1 O s
1047
18 0.240223 4 O pz 15 0.188107 4 O s
1049
Vector 22 Occ=0.000000D+00 E= 7.862264D-02
1050
MO Center= 1.7D+00, 1.0D+00, -7.8D-01, r^2= 6.8D+00
1051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1052
----- ------------ --------------- ----- ------------ ---------------
1053
39 1.004638 9 H s 32 -0.833790 7 O s
1054
6 -0.499288 1 O s 37 0.482751 8 H s
1055
11 0.353589 2 H s 45 -0.349258 10 O s
1056
13 0.339328 3 H s 24 -0.308527 5 H s
1057
52 0.274547 12 H s 33 -0.273668 7 O px
1059
Vector 23 Occ=0.000000D+00 E= 1.057616D-01
1060
MO Center= 1.2D-02, 5.4D-01, -1.6D+00, r^2= 8.1D+00
1061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1062
----- ------------ --------------- ----- ------------ ---------------
1063
39 -0.761969 9 H s 45 -0.742873 10 O s
1064
52 0.645236 12 H s 50 0.548263 11 H s
1065
11 0.490047 2 H s 32 0.459167 7 O s
1066
6 -0.412444 1 O s 13 0.275671 3 H s
1067
33 0.270637 7 O px 24 -0.266126 5 H s
1069
Vector 24 Occ=0.000000D+00 E= 1.106624D-01
1070
MO Center= -8.4D-01, 5.5D-01, 2.7D+00, r^2= 3.4D+00
1071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1072
----- ------------ --------------- ----- ------------ ---------------
1073
26 1.167730 6 H s 24 -1.126442 5 H s
1074
20 -0.588872 4 O px 21 -0.403295 4 O py
1075
16 -0.355353 4 O px 17 -0.238969 4 O py
1076
45 0.177785 10 O s 52 -0.158988 12 H s
1078
Vector 25 Occ=0.000000D+00 E= 1.525175D-01
1079
MO Center= -2.8D-01, 2.2D-01, -3.2D-01, r^2= 6.7D+00
1080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1081
----- ------------ --------------- ----- ------------ ---------------
1082
13 -1.108368 3 H s 6 0.862985 1 O s
1083
52 0.574459 12 H s 45 -0.506880 10 O s
1084
39 0.419445 9 H s 50 0.418752 11 H s
1085
11 -0.359212 2 H s 26 0.354114 6 H s
1086
37 -0.295886 8 H s 22 -0.254252 4 O pz
1088
Vector 26 Occ=0.000000D+00 E= 2.166659D-01
1089
MO Center= -1.4D+00, 1.7D-01, -2.5D+00, r^2= 2.8D+00
1090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1091
----- ------------ --------------- ----- ------------ ---------------
1092
52 -1.132452 12 H s 50 1.102774 11 H s
1093
47 0.532614 10 O py 46 -0.409513 10 O px
1094
43 0.346205 10 O py 13 -0.303065 3 H s
1095
11 0.302590 2 H s 42 -0.250906 10 O px
1098
Vector 27 Occ=0.000000D+00 E= 2.404993D-01
1099
MO Center= -3.3D-01, -7.2D-02, -4.9D-01, r^2= 3.6D+00
1100
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1101
----- ------------ --------------- ----- ------------ ---------------
1102
11 -1.392107 2 H s 13 1.178445 3 H s
1103
9 -0.753865 1 O pz 50 0.565831 11 H s
1104
5 -0.373024 1 O pz 37 -0.318861 8 H s
1105
48 0.271173 10 O pz 44 0.211986 10 O pz
1106
22 0.194245 4 O pz 10 -0.178809 2 H s
1108
Vector 28 Occ=0.000000D+00 E= 2.556786D-01
1109
MO Center= 1.4D+00, 1.0D+00, -4.8D-01, r^2= 3.1D+00
1110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1111
----- ------------ --------------- ----- ------------ ---------------
1112
37 1.753084 8 H s 39 -0.681341 9 H s
1113
11 -0.610241 2 H s 33 0.578353 7 O px
1114
32 -0.543980 7 O s 7 -0.418668 1 O px
1115
35 -0.337678 7 O pz 13 -0.329519 3 H s
1116
34 0.289665 7 O py 29 0.287649 7 O px
1118
Vector 29 Occ=0.000000D+00 E= 7.583688D-01
1119
MO Center= 2.9D-02, 6.7D-01, 1.5D+00, r^2= 3.9D+00
1120
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1121
----- ------------ --------------- ----- ------------ ---------------
1122
25 0.817216 6 H s 12 0.734250 3 H s
1123
26 -0.577967 6 H s 13 -0.531964 3 H s
1124
9 -0.351824 1 O pz 21 -0.338161 4 O py
1125
37 -0.324070 8 H s 16 -0.305920 4 O px
1126
36 0.270816 8 H s 17 0.230549 4 O py
1128
Vector 30 Occ=0.000000D+00 E= 7.616352D-01
1129
MO Center= -9.1D-01, 2.3D-01, 1.9D+00, r^2= 3.6D+00
1130
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1131
----- ------------ --------------- ----- ------------ ---------------
1132
23 -1.059641 5 H s 24 0.741089 5 H s
1133
25 0.567557 6 H s 26 -0.457979 6 H s
1134
20 -0.388869 4 O px 13 0.365603 3 H s
1135
8 -0.303967 1 O py 4 0.291797 1 O py
1136
10 -0.248597 2 H s 12 -0.231532 3 H s
1138
Nuclear repulsion energy = 129.965056630125
1139
Bq nuclear interaction energy = 1.49424316896683
1143
x = 0.23212575 y = 1.37346895 z = -0.63717037
1145
moments of inertia (a.u.)
1147
893.056624476368 -150.105728752460 115.491656277579
1148
-150.105728752460 1219.257164067749 44.725116952846
1149
115.491656277579 44.725116952846 538.375853846403
1151
Multipole analysis of the density
1152
---------------------------------
1154
L x y z total alpha beta nuclear
1155
- - - - ----- ----- ---- -------
1156
0 0 0 0 0.000000 -20.000000 -20.000000 40.000000
1158
1 1 0 0 -2.023362 -5.037186 -5.037186 8.051010
1159
1 0 1 0 -1.878300 -27.640029 -27.640029 53.401758
1160
1 0 0 1 1.553259 12.803790 12.803790 -24.054322
1162
2 2 0 0 -11.421560 -131.660174 -131.660174 251.898787
1163
2 1 1 0 -2.287116 -48.836737 -48.836737 95.386359
1164
2 1 0 1 6.419350 35.984810 35.984810 -65.550269
1165
2 0 2 0 -25.879878 -78.450015 -78.450015 131.020153
1166
2 0 1 1 6.908612 30.614026 30.614026 -54.319439
1167
2 0 0 2 -6.311865 -235.581159 -235.581159 464.850452
1170
Parallel integral file used 15 records with 0 large values
1174
NWChem DFT Gradient Module
1175
--------------------------
1180
wavefunction = closed shell
1184
DFT ENERGY GRADIENTS
1186
atom coordinates gradient
1188
1 OW 0.697029 0.130391 -0.166296 -0.000196 0.017643 -0.020016
1189
2 2HW -0.725094 0.039684 -1.409736 -0.013816 -0.011816 0.006495
1190
3 3HW 0.028066 -0.170075 1.576031 0.002837 -0.010269 0.014901
1191
4 OW -1.779561 1.199976 4.204640 0.000000 0.000000 0.000000
1192
5 2HW -2.909617 0.153068 5.298792 0.000000 0.000000 0.000000
1193
6 3HW -0.362267 1.893505 5.243990 0.000000 0.000000 0.000000
1194
7 OW 3.996490 3.383658 -2.120273 0.000000 0.000000 0.000000
1195
8 2HW 2.976038 2.254443 -0.999665 0.000000 0.000000 0.000000
1196
9 3HW 5.812517 2.869653 -2.046573 0.000000 0.000000 0.000000
1197
10 OW -1.828694 0.975099 -4.648726 0.000000 0.000000 0.000000
1198
11 2HW -1.851371 -0.769118 -5.374381 0.000000 0.000000 0.000000
1199
12 3HW -3.599367 1.617605 -4.497548 0.000000 0.000000 0.000000
1201
----------------------------------------
1202
| Time | 1-e(secs) | 2-e(secs) |
1203
----------------------------------------
1204
| CPU | 0.13 | 0.20 |
1205
----------------------------------------
1206
| WALL | 0.13 | 0.20 |
1207
----------------------------------------
1208
finished energydft 5.928787750094959E-323
1211
NWChem Electrostatic Potential Fit Module
1212
-----------------------------------------
1217
Number of atoms is 12
1218
Number of basis functions is 52
1223
Maximum number of grid points is 3197
1224
Number of grid points is 3196
1225
Grid range 0.300000 nm
1226
Grid spacing 0.050000 nm
1227
Probe radius 0.070000 nm
1228
Atom radius factor 1.000000
1235
Recovering from shell 0
1237
05/11/10 11:26:00 er shell 1 of 36
1238
05/11/10 11:26:00 er shell 2 of 36
1239
05/11/10 11:26:00 er shell 3 of 36
1240
05/11/10 11:26:00 er shell 4 of 36
1241
05/11/10 11:26:00 er shell 5 of 36
1242
05/11/10 11:26:00 er shell 6 of 36
1243
05/11/10 11:26:00 er shell 7 of 36
1244
05/11/10 11:26:00 er shell 8 of 36
1245
05/11/10 11:26:00 er shell 9 of 36
1246
05/11/10 11:26:00 er shell 10 of 36
1247
05/11/10 11:26:00 er shell 11 of 36
1248
05/11/10 11:26:00 er shell 12 of 36
1249
05/11/10 11:26:00 er shell 13 of 36
1250
05/11/10 11:26:00 er shell 14 of 36
1251
05/11/10 11:26:00 er shell 15 of 36
1252
05/11/10 11:26:00 er shell 16 of 36
1253
05/11/10 11:26:00 er shell 17 of 36
1254
05/11/10 11:26:00 er shell 18 of 36
1255
05/11/10 11:26:00 er shell 19 of 36
1256
05/11/10 11:26:00 er shell 20 of 36
1257
05/11/10 11:26:00 er shell 21 of 36
1258
05/11/10 11:26:00 er shell 22 of 36
1259
05/11/10 11:26:00 er shell 23 of 36
1260
05/11/10 11:26:00 er shell 24 of 36
1261
05/11/10 11:26:00 er shell 25 of 36
1262
05/11/10 11:26:00 er shell 26 of 36
1263
05/11/10 11:26:00 er shell 27 of 36
1264
05/11/10 11:26:00 er shell 28 of 36
1265
05/11/10 11:26:00 er shell 29 of 36
1266
05/11/10 11:26:00 er shell 30 of 36
1267
05/11/10 11:26:00 er shell 31 of 36
1268
05/11/10 11:26:00 er shell 32 of 36
1269
05/11/10 11:26:00 er shell 33 of 36
1270
05/11/10 11:26:00 er shell 34 of 36
1271
05/11/10 11:26:00 er shell 35 of 36
1272
05/11/10 11:26:00 er shell 36 of 36
1274
Recovery file deleted
1278
Atom Coordinates Charge
1283
1 OW 0.037 0.007 -0.009 -1.054297
1284
2 2H -0.038 0.002 -0.075 0.518761
1285
3 3H 0.001 -0.009 0.083 0.476384
1286
4 OW -0.094 0.064 0.223 -0.919820
1287
5 2H -0.154 0.008 0.280 0.480710
1288
6 3H -0.019 0.100 0.278 0.477705
1289
7 OW 0.211 0.179 -0.112 -1.102968
1290
8 2H 0.157 0.119 -0.053 0.594270
1291
9 3H 0.308 0.152 -0.108 0.460252
1292
10 OW -0.097 0.052 -0.246 -0.930441
1293
11 2H -0.098 -0.041 -0.284 0.502277
1294
12 3H -0.190 0.086 -0.238 0.497167
1298
Dipole moment 3.175098
1300
Quadrupole moment Qxx 3.830445
1304
RMS deviation kJ/mol 0.156998
1306
RMS deviation % 18.171022
1307
smd_charge_write_default()
1309
Task times cpu: 16.0s wall: 16.6s
1310
Summary of allocated global arrays
1311
-----------------------------------
1312
array 0 => double precision fragment_charges(768), handle: -1000
1313
array 1 => double precision fragment_charges0(768), handle: -999
1314
array 2 => double precision fragment_energies(768), handle: -998
1315
array 3 => long task counter(1), handle: -995
1319
GA Statistics for process 0
1320
------------------------------
1322
create destroy get put acc scatter gather read&inc
1323
calls: 163 159 2.48e+04 1064 1.28e+04 0 0 2277
1324
number of processes/call 1.08e+00 1.41e+00 1.02e+00 0.00e+00 0.00e+00
1325
bytes total: 9.03e+06 1.26e+06 3.70e+06 0.00e+00 0.00e+00 1.82e+04
1326
bytes remote: 6.19e+06 5.85e+05 2.57e+06 0.00e+00 0.00e+00 0.00e+00
1327
Max memory consumed for GA by this process: 231912 bytes
1328
MA_summarize_allocated_blocks: starting scan ...
1329
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1330
MA usage statistics:
1332
allocation statistics:
1335
current number of blocks 0 0
1336
maximum number of blocks 105 48
1337
current total bytes 0 0
1338
maximum total bytes 7233880 22513448
1339
maximum total K-bytes 7234 22514
1340
maximum total M-bytes 8 23
1354
Please use the following acknowledgement where appropriate
1355
for results obtained with NWChem:
1357
High Performance Computational Chemistry Group, "NWChem, A
1358
Computational Chemistry Package for Parallel Computers,
1359
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
1360
Richland, Washington 99352-0999, USA.
1366
Please use the following citation when publishing results
1367
obtained with NWChem:
1369
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1370
M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1371
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1372
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
1373
M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1374
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1375
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1376
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1377
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1378
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1379
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1380
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
1381
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe,
1382
A. Wong, and Z. Zhang,
1383
"NWChem, A Computational Chemistry Package for Parallel Computers,
1384
Version 5.1.1" (2008),
1385
Pacific Northwest National Laboratory,
1386
Richland, Washington 99352-0999, USA.
1390
Total times cpu: 16.0s wall: 16.7s
1394
operation isgradient
1398
operation isgradient
1400
Recovery file deleted
1404
Atom Coordinates Charge
1409
1 OW -0.012 -0.026 -0.026 -0.783583
1410
2 2H -0.048 0.067 -0.015 0.461179
1411
3 3H 0.060 -0.042 0.041 0.475961
1412
4 OW 0.087 -0.111 -0.253 -1.068722
1413
5 2H 0.040 -0.086 -0.168 0.515343
1414
6 3H 0.076 -0.209 -0.268 0.494451
1415
7 OW -0.227 -0.186 0.045 -1.077329
1416
8 2H -0.315 -0.145 0.019 0.518824
1417
9 3H -0.154 -0.120 0.026 0.463874
1421
Dipole moment 1.739964
1423
Quadrupole moment Qxx 3.456168
1427
RMS deviation kJ/mol 0.165817
1429
RMS deviation % 35.371958
1433
operation isgradient
1437
operation isgradient
1441
operation isgradient
1445
operation isgradient