1
argument 1 = hess_nh3_ub3lyp_num.nw
5
============================== echo of input deck ==============================
10
# This input tests the accuracy of the finite difference
11
# MP2 hessian. The original calculation was compared with
12
# analytic results supplied by the original reporter of
13
# the problem. The lowest frequency computed by NWChem 3.2.1
14
# differed only by 0.1 wavenumbers whereas the highest differed
15
# only by 0.02 wavenumbers.
17
# On the IBM SP it took 5600s on 27 nodes.
19
title "hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ"
23
n 0.00000000 0.00000000 0.11528732
24
h 0.66613072 0.66613072 -0.29294900
25
h -0.90995149 0.24382077 -0.29294900
26
h 0.24382077 -0.90995149 -0.29294900
41
task dft freq numerical
42
================================================================================
49
Northwest Computational Chemistry Package (NWChem) 6.0
50
------------------------------------------------------
53
Environmental Molecular Sciences Laboratory
54
Pacific Northwest National Laboratory
57
Copyright (c) 1994-2010
58
Pacific Northwest National Laboratory
59
Battelle Memorial Institute
61
NWChem is an open-source computational chemistry package
62
distributed under the terms of the
63
Educational Community License (ECL) 2.0
64
A copy of the license is included with this distribution
65
in the LICENSE.TXT file
70
This software and its documentation were developed at the
71
EMSL at Pacific Northwest National Laboratory, a multiprogram
72
national laboratory, operated for the U.S. Department of Energy
73
by Battelle under Contract Number DE-AC05-76RL01830. Support
74
for this work was provided by the Department of Energy Office
75
of Biological and Environmental Research, Office of Basic
76
Energy Sciences, and the Office of Advanced Scientific Computing.
83
program = ../../../bin/LINUX64/nwchem
84
date = Wed Aug 17 10:40:15 2011
86
compiled = Wed_Aug_17_10:29:25_2011
87
source = /home/d3y133/nwchem-releases/nwchem-cphf-new
88
nwchem branch = Development
89
input = hess_nh3_ub3lyp_num.nw
90
prefix = hess_nh3_dat.
91
data base = ./hess_nh3_dat.db
101
heap = 16384001 doubles = 125.0 Mbytes
102
stack = 16384001 doubles = 125.0 Mbytes
103
global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
104
total = 65536002 doubles = 500.0 Mbytes
109
Directory information
110
---------------------
122
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
123
------------------------------------------------------
125
Scaling coordinates for geometry "geometry" by 1.889725989
126
(inverse scale = 0.529177249)
128
Turning off AUTOSYM since
129
SYMMETRY directive was detected!
135
Looking for out-of-plane bends
138
Geometry "geometry" -> ""
139
-------------------------
141
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
144
---- ---------------- ---------- -------------- -------------- --------------
145
1 n 7.0000 0.00000000 0.00000000 0.12247090
146
2 h 1.0000 0.66613072 0.66613072 -0.28576542
147
3 h 1.0000 -0.90995149 0.24382077 -0.28576542
148
4 h 1.0000 0.24382077 -0.90995149 -0.28576542
157
Effective nuclear repulsion energy (a.u.) 11.7966495381
159
Nuclear Dipole moment (a.u.)
160
----------------------------
162
---------------- ---------------- ----------------
163
0.0000000000 0.0000000000 0.0000000000
171
No. of unique centers 2
173
Symmetry unique atoms
182
Units are Angstrom for bonds and degrees for angles
184
Type Name I J K L M Value
185
----------- -------- ----- ----- ----- ----- ----- ----------
186
1 Stretch 1 2 1.02670
187
2 Stretch 1 3 1.02670
188
3 Stretch 1 4 1.02670
189
4 Bend 2 1 3 105.23916
190
5 Bend 2 1 4 105.23916
191
6 Bend 3 1 4 105.23916
198
n 0.00000000 0.00000000 0.12247090
199
h 0.66613072 0.66613072 -0.28576542
200
h -0.90995149 0.24382077 -0.28576542
201
h 0.24382077 -0.90995149 -0.28576542
203
==============================================================================
204
internuclear distances
205
------------------------------------------------------------------------------
206
center one | center two | atomic units | angstroms
207
------------------------------------------------------------------------------
208
2 h | 1 n | 1.94019 | 1.02670
209
3 h | 1 n | 1.94019 | 1.02670
210
4 h | 1 n | 1.94019 | 1.02670
211
------------------------------------------------------------------------------
212
number of included internuclear distances: 3
213
==============================================================================
217
==============================================================================
219
------------------------------------------------------------------------------
220
center 1 | center 2 | center 3 | degrees
221
------------------------------------------------------------------------------
222
2 h | 1 n | 3 h | 105.24
223
2 h | 1 n | 4 h | 105.24
224
3 h | 1 n | 4 h | 105.24
225
------------------------------------------------------------------------------
226
number of included internuclear angles: 3
227
==============================================================================
231
library name resolved from: .nwchemrc
232
library file name is: </home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/basis/libraries/>
234
Basis "ao basis" -> "" (spherical)
238
Exponent Coefficients
239
-------------- ---------------------------------------------------------
240
1 S 9.04600000E+03 0.000700
241
1 S 1.35700000E+03 0.005389
242
1 S 3.09300000E+02 0.027406
243
1 S 8.77300000E+01 0.103207
244
1 S 2.85600000E+01 0.278723
245
1 S 1.02100000E+01 0.448540
246
1 S 3.83800000E+00 0.278238
247
1 S 7.46600000E-01 0.015440
249
2 S 9.04600000E+03 -0.000153
250
2 S 1.35700000E+03 -0.001208
251
2 S 3.09300000E+02 -0.005992
252
2 S 8.77300000E+01 -0.024544
253
2 S 2.85600000E+01 -0.067459
254
2 S 1.02100000E+01 -0.158078
255
2 S 3.83800000E+00 -0.121831
256
2 S 7.46600000E-01 0.549003
258
3 S 2.24800000E-01 1.000000
260
4 S 6.12400000E-02 1.000000
262
5 P 1.35500000E+01 0.039919
263
5 P 2.91700000E+00 0.217169
264
5 P 7.97300000E-01 0.510319
266
6 P 2.18500000E-01 1.000000
268
7 P 5.61100000E-02 1.000000
270
8 D 8.17000000E-01 1.000000
272
9 D 2.30000000E-01 1.000000
276
Exponent Coefficients
277
-------------- ---------------------------------------------------------
278
1 S 1.30100000E+01 0.019685
279
1 S 1.96200000E+00 0.137977
280
1 S 4.44600000E-01 0.478148
282
2 S 1.22000000E-01 1.000000
284
3 S 2.97400000E-02 1.000000
286
4 P 7.27000000E-01 1.000000
288
5 P 1.41000000E-01 1.000000
292
Summary of "ao basis" -> "" (spherical)
293
------------------------------------------------------------------------------
294
Tag Description Shells Functions and Types
295
---------------- ------------------------------ ------ ---------------------
296
n aug-cc-pvdz 9 23 4s3p2d
297
h aug-cc-pvdz 5 9 3s2p
302
NWChem Nuclear Hessian and Frequency Analysis
303
---------------------------------------------
307
NWChem Finite-difference Hessian
308
--------------------------------
316
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
319
Caching 1-el integrals
324
SCF calculation type: DFT
325
Wavefunction type: spin polarized.
327
No. of electrons : 11
332
Use of symmetry is: on ; symmetry adaption is: on
333
Maximum number of iterations: 30
334
AO basis - number of functions: 50
336
Convergence on energy requested: 1.00D-06
337
Convergence on density requested: 1.00D-05
338
Convergence on gradient requested: 5.00D-04
342
B3LYP Method XC Potential
343
Hartree-Fock (Exact) Exchange 0.200
344
Slater Exchange Functional 0.800 local
345
Becke 1988 Exchange Functional 0.720 non-local
346
Lee-Yang-Parr Correlation Functional 0.810
347
VWN I RPA Correlation Functional 0.190 local
351
Grid used for XC integration: medium
352
Radial quadrature: Mura-Knowles
353
Angular quadrature: Lebedev.
354
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
355
--- ---------- --------- --------- ---------
359
Number of quadrature shells: 94
360
Spatial weights used: Erf1
362
Convergence Information
363
-----------------------
364
Convergence aids based upon iterative change in
365
total energy or number of iterations.
366
Levelshifting, if invoked, occurs when the
367
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
368
DIIS, if invoked, will attempt to extrapolate
369
using up to (NFOCK): 10 stored Fock matrices.
371
Damping( 0%) Levelshifting(0.5) DIIS
372
--------------- ------------------- ---------------
373
dE on: start ASAP start
374
dE off: 2 iters 30 iters 30 iters
377
Screening Tolerance Information
378
-------------------------------
379
Density screening/tol_rho: 1.00D-10
380
AO Gaussian exp screening on grid/accAOfunc: 14
381
CD Gaussian exp screening on grid/accCDfunc: 20
382
XC Gaussian exp screening on grid/accXCfunc: 20
383
Schwarz screening/accCoul: 1.00D-08
386
Superposition of Atomic Density Guess
387
-------------------------------------
389
Sum of atomic energies: -55.80071540
391
Renormalizing density from 10.00 to 11
393
Non-variational initial energy
394
------------------------------
396
Total energy = -59.687536
397
1-e energy = -107.669154
398
2-e energy = 36.184969
403
Symmetry analysis of molecular orbitals - initial alpha
404
-------------------------------------------------------
406
Numbering of irreducible representations:
412
1 a1 2 a1 3 e 4 e 5 a1
413
6 a1 7 e 8 e 9 a1 10 a1
414
11 e 12 e 13 e 14 e 15 a1
418
Symmetry analysis of molecular orbitals - initial beta
419
------------------------------------------------------
421
Numbering of irreducible representations:
427
1 a1 2 a1 3 e 4 e 5 a1
428
6 a1 7 e 8 e 9 a1 10 a1
429
11 e 12 e 13 e 14 e 15 a1
432
Time after variat. SCF: 0.2
433
Time prior to 1st pass: 0.2
435
Integral file = ./hess_nh3_dat.aoints.0
436
Record size in doubles = 65536 No. of integs per rec = 43688
437
Max. records in memory = 7 Max. records in file = 284
438
No. of bits per label = 8 No. of bits per value = 64
441
#quartets = 1.357D+04 #integrals = 2.405D+05 #direct = 0.0% #cached =100.0%
444
Grid_pts file = ./hess_nh3_dat.gridpts.0
445
Record size in doubles = 12289 No. of grid_pts per rec = 3070
446
Max. records in memory = 16 Max. recs in file = 1520
449
Memory utilization after 1st SCF pass:
450
Heap Space remaining (MW): 15.73 15726180
451
Stack Space remaining (MW): 16.38 16383443
453
convergence iter energy DeltaE RMS-Dens Diis-err time
454
---------------- ----- ----------------- --------- --------- --------- ------
455
d= 0,ls=0.0,diis 1 -56.2207539251 -6.80D+01 2.94D-01 6.25D-01 0.8
457
d= 0,ls=0.0,diis 2 -55.9294420944 2.91D-01 6.27D-02 1.46D+00 1.3
459
d= 0,ls=0.0,diis 3 -56.5462538227 -6.17D-01 6.68D-03 5.21D-03 1.7
461
d= 0,ls=0.0,diis 4 -56.5494068365 -3.15D-03 4.27D-03 1.18D-04 2.1
463
d= 0,ls=0.0,diis 5 -56.5494770378 -7.02D-05 1.20D-03 9.30D-06 2.6
465
d= 0,ls=0.0,diis 6 -56.5494825444 -5.51D-06 3.99D-04 5.62D-08 3.0
467
d= 0,ls=0.0,diis 7 -56.5494827023 -1.58D-07 3.01D-05 1.28D-09 3.4
469
d= 0,ls=0.0,diis 8 -56.5494827060 -3.70D-09 4.75D-06 1.63D-10 3.9
473
Total DFT energy = -56.549482705973
474
One electron energy = -100.988923817433
475
Coulomb energy = 40.734444716983
476
Exchange-Corr. energy = -8.091653143632
477
Nuclear repulsion energy = 11.796649538108
479
Numeric. integr. density = 10.999998841193
481
Total iterative time = 3.7s
485
DFT Final Alpha Molecular Orbital Analysis
486
------------------------------------------
488
Vector 1 Occ=1.000000D+00 E=-1.415186D+01 Symmetry=a1
489
MO Center= 4.2D-18, -8.7D-18, 1.2D-01, r^2= 2.0D-02
490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
491
----- ------------ --------------- ----- ------------ ---------------
494
Vector 2 Occ=1.000000D+00 E=-6.867514D-01 Symmetry=a1
495
MO Center= 1.8D-17, 6.6D-18, -8.1D-02, r^2= 6.9D-01
496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
497
----- ------------ --------------- ----- ------------ ---------------
498
2 0.421461 1 N s 3 0.251604 1 N s
499
24 0.198959 2 H s 33 0.198959 3 H s
502
Vector 3 Occ=1.000000D+00 E=-2.913000D-01 Symmetry=e
503
MO Center= 1.4D-02, -1.8D-01, -5.8D-02, r^2= 1.0D+00
504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
505
----- ------------ --------------- ----- ------------ ---------------
506
6 0.444892 1 N py 42 -0.394084 4 H s
507
43 -0.261894 4 H s 33 0.228779 3 H s
508
24 0.165305 2 H s 5 -0.164683 1 N px
511
Vector 4 Occ=1.000000D+00 E=-2.913000D-01 Symmetry=e
512
MO Center= -1.4D-02, 1.8D-01, -5.8D-02, r^2= 1.0D+00
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
----- ------------ --------------- ----- ------------ ---------------
515
5 0.444892 1 N px 24 0.359610 2 H s
516
33 -0.322964 3 H s 25 0.238984 2 H s
517
34 -0.214630 3 H s 6 0.164683 1 N py
519
Vector 5 Occ=1.000000D+00 E=-1.127861D-01 Symmetry=a1
520
MO Center= 4.3D-19, 0.0D+00, 2.5D-01, r^2= 1.1D+00
521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
522
----- ------------ --------------- ----- ------------ ---------------
523
7 0.539862 1 N pz 10 0.338525 1 N pz
526
Vector 6 Occ=1.000000D+00 E= 6.493382D-02 Symmetry=a1
527
MO Center= 9.3D-17, -1.9D-16, -5.3D-01, r^2= 1.2D+01
528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
529
----- ------------ --------------- ----- ------------ ---------------
530
4 1.970235 1 N s 26 -0.696925 2 H s
531
35 -0.696925 3 H s 44 -0.696925 4 H s
532
25 -0.425712 2 H s 34 -0.425712 3 H s
533
43 -0.425712 4 H s 3 0.419391 1 N s
536
Vector 7 Occ=0.000000D+00 E= 1.132299D-01 Symmetry=e
537
MO Center= 1.8D-01, -8.0D-01, -6.1D-01, r^2= 1.6D+01
538
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
539
----- ------------ --------------- ----- ------------ ---------------
540
44 3.599133 4 H s 35 -1.857667 3 H s
541
26 -1.741466 2 H s 12 0.907597 1 N py
542
43 0.389233 4 H s 11 -0.261414 1 N px
543
34 -0.200900 3 H s 25 -0.188333 2 H s
546
Vector 8 Occ=0.000000D+00 E= 1.132299D-01 Symmetry=e
547
MO Center= -1.8D-01, 8.0D-01, -6.1D-01, r^2= 1.6D+01
548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
549
----- ------------ --------------- ----- ------------ ---------------
550
26 3.150485 2 H s 35 -3.083396 3 H s
551
11 -0.907597 1 N px 25 0.340714 2 H s
552
34 -0.333458 3 H s 12 -0.261414 1 N py
555
Vector 9 Occ=0.000000D+00 E= 2.031530D-01 Symmetry=a1
556
MO Center= 4.1D-14, -8.3D-15, 2.8D-01, r^2= 9.8D+00
557
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
558
----- ------------ --------------- ----- ------------ ---------------
559
4 3.801820 1 N s 13 -1.757417 1 N pz
560
25 -0.997668 2 H s 34 -0.997668 3 H s
561
43 -0.997668 4 H s 26 -0.581922 2 H s
562
35 -0.581922 3 H s 44 -0.581922 4 H s
563
3 0.418754 1 N s 7 0.236921 1 N pz
565
Vector 10 Occ=0.000000D+00 E= 2.374503D-01 Symmetry=a1
566
MO Center= 1.9D-13, 7.2D-15, -6.1D-03, r^2= 9.4D+00
567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
568
----- ------------ --------------- ----- ------------ ---------------
569
4 3.873920 1 N s 26 -0.695784 2 H s
570
35 -0.695784 3 H s 44 -0.695784 4 H s
571
25 -0.621162 2 H s 43 -0.621162 4 H s
572
34 -0.621162 3 H s 13 0.360331 1 N pz
573
3 0.349381 1 N s 39 -0.294078 3 H px
575
Vector 11 Occ=0.000000D+00 E= 2.574923D-01 Symmetry=e
576
MO Center= -2.2D-01, 8.6D-04, 3.2D-01, r^2= 1.1D+01
577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
578
----- ------------ --------------- ----- ------------ ---------------
579
26 3.296152 2 H s 12 -2.934638 1 N py
580
44 -2.836932 4 H s 25 2.269487 2 H s
581
43 -1.953302 4 H s 11 -1.208934 1 N px
582
35 -0.459220 3 H s 9 -0.425354 1 N py
583
49 -0.353700 4 H py 30 -0.323157 2 H px
585
Vector 12 Occ=0.000000D+00 E= 2.574923D-01 Symmetry=e
586
MO Center= 2.2D-01, -8.6D-04, 3.2D-01, r^2= 1.1D+01
587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
588
----- ------------ --------------- ----- ------------ ---------------
589
35 3.540938 3 H s 11 2.934638 1 N px
590
34 2.438029 3 H s 44 -2.168165 4 H s
591
43 -1.492839 4 H s 26 -1.372773 2 H s
592
12 -1.208934 1 N py 25 -0.945190 2 H s
593
39 0.454101 3 H px 8 0.425354 1 N px
595
Vector 13 Occ=0.000000D+00 E= 3.101151D-01 Symmetry=e
596
MO Center= -1.2D-01, 5.2D-01, -3.9D-01, r^2= 4.3D+00
597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
598
----- ------------ --------------- ----- ------------ ---------------
599
26 0.973527 2 H s 35 -0.953307 3 H s
600
25 -0.563902 2 H s 34 0.552189 3 H s
601
39 -0.442986 3 H px 31 -0.433762 2 H py
602
5 0.320214 1 N px 30 -0.274875 2 H px
603
32 0.261303 2 H pz 41 -0.255876 3 H pz
605
Vector 14 Occ=0.000000D+00 E= 3.101151D-01 Symmetry=e
606
MO Center= 1.2D-01, -5.2D-01, -3.9D-01, r^2= 4.3D+00
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
608
----- ------------ --------------- ----- ------------ ---------------
609
44 1.112458 4 H s 43 -0.644376 4 H s
610
35 -0.573740 3 H s 49 0.554171 4 H py
611
26 -0.538718 2 H s 30 0.339632 2 H px
612
39 -0.336703 3 H px 34 0.332331 3 H s
613
6 -0.320214 1 N py 25 0.312045 2 H s
615
Vector 15 Occ=0.000000D+00 E= 3.756956D-01 Symmetry=a1
616
MO Center= 1.9D-15, -4.7D-16, -2.0D-01, r^2= 5.1D+00
617
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
618
----- ------------ --------------- ----- ------------ ---------------
619
4 4.710071 1 N s 25 -1.782488 2 H s
620
34 -1.782488 3 H s 43 -1.782488 4 H s
621
3 0.593390 1 N s 32 -0.391731 2 H pz
622
41 -0.391731 3 H pz 50 -0.391731 4 H pz
623
13 -0.372909 1 N pz 26 -0.348400 2 H s
625
Vector 16 Occ=0.000000D+00 E= 3.834871D-01 Symmetry=e
626
MO Center= 1.4D-02, -3.3D-02, -2.1D-01, r^2= 4.6D+00
627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
628
----- ------------ --------------- ----- ------------ ---------------
629
50 0.884029 4 H pz 40 0.865910 3 H py
630
12 -0.690032 1 N py 31 0.680789 2 H py
631
43 0.673050 4 H s 32 -0.493877 2 H pz
632
30 -0.445499 2 H px 41 -0.390151 3 H pz
633
25 -0.376011 2 H s 44 -0.354651 4 H s
635
Vector 17 Occ=0.000000D+00 E= 3.834871D-01 Symmetry=e
636
MO Center= -1.4D-02, 3.3D-02, -2.1D-01, r^2= 4.6D+00
637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
638
----- ------------ --------------- ----- ------------ ---------------
639
48 0.929652 4 H px 41 0.795535 3 H pz
640
32 -0.735648 2 H pz 11 -0.690032 1 N px
641
34 0.605676 3 H s 25 -0.560081 2 H s
642
30 0.553303 2 H px 39 0.368183 3 H px
643
40 0.338620 3 H py 35 -0.319149 3 H s
645
Vector 18 Occ=0.000000D+00 E= 4.880163D-01 Symmetry=a1
646
MO Center= -1.2D-15, 4.3D-15, -1.9D-01, r^2= 6.1D+00
647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
648
----- ------------ --------------- ----- ------------ ---------------
649
4 5.476576 1 N s 25 -2.018174 2 H s
650
34 -2.018174 3 H s 43 -2.018174 4 H s
651
13 -1.865930 1 N pz 10 -1.172589 1 N pz
652
32 0.745231 2 H pz 41 0.745231 3 H pz
653
50 0.745231 4 H pz 3 0.581915 1 N s
655
Vector 19 Occ=0.000000D+00 E= 5.644301D-01 Symmetry=e
656
MO Center= 8.7D-03, -2.0D-02, 1.3D-02, r^2= 6.1D+00
657
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
658
----- ------------ --------------- ----- ------------ ---------------
659
11 2.733490 1 N px 35 1.742414 3 H s
660
26 -1.591520 2 H s 48 -1.185102 4 H px
661
41 1.119326 3 H pz 34 1.076441 3 H s
662
32 -1.022392 2 H pz 30 -0.985662 2 H px
663
25 -0.983221 2 H s 8 0.934629 1 N px
666
DFT Final Beta Molecular Orbital Analysis
667
-----------------------------------------
669
Vector 1 Occ=1.000000D+00 E=-1.415060D+01 Symmetry=a1
670
MO Center= -1.9D-20, -3.6D-20, 1.2D-01, r^2= 2.0D-02
671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
672
----- ------------ --------------- ----- ------------ ---------------
675
Vector 2 Occ=1.000000D+00 E=-6.835995D-01 Symmetry=a1
676
MO Center= -2.4D-16, 7.7D-16, -7.9D-02, r^2= 7.0D-01
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
678
----- ------------ --------------- ----- ------------ ---------------
679
2 0.419530 1 N s 3 0.251284 1 N s
680
24 0.199571 2 H s 33 0.199571 3 H s
683
Vector 3 Occ=1.000000D+00 E=-2.897287D-01 Symmetry=e
684
MO Center= 1.1D-01, -1.5D-01, -5.7D-02, r^2= 1.0D+00
685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
686
----- ------------ --------------- ----- ------------ ---------------
687
6 0.473309 1 N py 42 -0.390038 4 H s
688
43 -0.263784 4 H s 24 0.258323 2 H s
691
Vector 4 Occ=1.000000D+00 E=-2.897287D-01 Symmetry=e
692
MO Center= -1.1D-01, 1.5D-01, -5.7D-02, r^2= 1.0D+00
693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
694
----- ------------ --------------- ----- ------------ ---------------
695
5 0.473309 1 N px 33 -0.374331 3 H s
696
24 0.301234 2 H s 34 -0.253161 3 H s
699
Vector 5 Occ=1.000000D+00 E=-1.114041D-01 Symmetry=a1
700
MO Center= 8.0D-18, 2.6D-18, 2.5D-01, r^2= 1.1D+00
701
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
702
----- ------------ --------------- ----- ------------ ---------------
703
7 0.539264 1 N pz 10 0.337627 1 N pz
706
Vector 6 Occ=0.000000D+00 E= 1.036786D-01 Symmetry=a1
707
MO Center= -1.1D-14, 2.1D-14, -4.3D-01, r^2= 1.2D+01
708
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
709
----- ------------ --------------- ----- ------------ ---------------
710
4 2.001344 1 N s 26 -0.697847 2 H s
711
35 -0.697847 3 H s 44 -0.697847 4 H s
712
25 -0.449723 2 H s 34 -0.449723 3 H s
713
43 -0.449723 4 H s 3 0.446478 1 N s
716
Vector 7 Occ=0.000000D+00 E= 1.319391D-01 Symmetry=e
717
MO Center= 7.5D-01, -3.6D-01, -6.2D-01, r^2= 1.6D+01
718
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
719
----- ------------ --------------- ----- ------------ ---------------
720
44 3.295275 4 H s 26 -2.968437 2 H s
721
12 0.973920 1 N py 43 0.437131 4 H s
722
25 -0.393775 2 H s 35 -0.326838 3 H s
723
9 0.189049 1 N py 11 0.168851 1 N px
725
Vector 8 Occ=0.000000D+00 E= 1.319391D-01 Symmetry=e
726
MO Center= -7.5D-01, 3.6D-01, -6.2D-01, r^2= 1.6D+01
727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
728
----- ------------ --------------- ----- ------------ ---------------
729
35 3.616356 3 H s 26 -2.091228 2 H s
730
44 -1.525128 4 H s 11 0.973920 1 N px
731
34 0.479724 3 H s 25 -0.277409 2 H s
732
43 -0.202314 4 H s 8 0.189049 1 N px
735
Vector 9 Occ=0.000000D+00 E= 2.111938D-01 Symmetry=a1
736
MO Center= -1.1D-15, -3.0D-16, 2.9D-01, r^2= 9.3D+00
737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
738
----- ------------ --------------- ----- ------------ ---------------
739
4 3.390631 1 N s 13 -1.745662 1 N pz
740
25 -0.897681 2 H s 34 -0.897681 3 H s
741
43 -0.897681 4 H s 35 -0.510283 3 H s
742
26 -0.510283 2 H s 44 -0.510283 4 H s
743
3 0.350830 1 N s 7 0.239725 1 N pz
745
Vector 10 Occ=0.000000D+00 E= 2.438461D-01 Symmetry=a1
746
MO Center= -4.3D-15, -4.7D-16, -5.1D-02, r^2= 9.9D+00
747
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
748
----- ------------ --------------- ----- ------------ ---------------
749
4 4.343784 1 N s 25 -0.768008 2 H s
750
26 -0.760435 2 H s 34 -0.768008 3 H s
751
35 -0.760435 3 H s 43 -0.768008 4 H s
752
44 -0.760435 4 H s 3 0.409523 1 N s
753
39 -0.299380 3 H px 49 -0.299380 4 H py
755
Vector 11 Occ=0.000000D+00 E= 2.623463D-01 Symmetry=e
756
MO Center= 1.3D-01, -2.0D-01, 3.4D-01, r^2= 1.1D+01
757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
758
----- ------------ --------------- ----- ------------ ---------------
759
35 3.279600 3 H s 11 3.124074 1 N px
760
26 -2.731143 2 H s 34 2.189126 3 H s
761
25 -1.823032 2 H s 44 -0.548457 4 H s
762
8 0.424290 1 N px 39 0.373104 3 H px
763
43 -0.366094 4 H s 12 0.329406 1 N py
765
Vector 12 Occ=0.000000D+00 E= 2.623463D-01 Symmetry=e
766
MO Center= -1.3D-01, 2.0D-01, 3.4D-01, r^2= 1.1D+01
767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
768
----- ------------ --------------- ----- ------------ ---------------
769
44 3.470304 4 H s 12 3.124074 1 N py
770
43 2.316420 4 H s 26 -2.210130 2 H s
771
25 -1.475257 2 H s 35 -1.260175 3 H s
772
34 -0.841164 3 H s 9 0.424290 1 N py
773
49 0.398375 4 H py 11 -0.329406 1 N px
775
Vector 13 Occ=0.000000D+00 E= 3.150938D-01 Symmetry=e
776
MO Center= -1.6D-01, 5.1D-01, -4.0D-01, r^2= 4.4D+00
777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
778
----- ------------ --------------- ----- ------------ ---------------
779
35 1.048544 3 H s 26 -1.022165 2 H s
780
34 -0.532818 3 H s 25 0.519414 2 H s
781
39 0.452630 3 H px 31 0.432044 2 H py
782
5 -0.324702 1 N px 41 0.267140 3 H pz
783
32 -0.260420 2 H pz 30 0.256466 2 H px
785
Vector 14 Occ=0.000000D+00 E= 3.150938D-01 Symmetry=e
786
MO Center= 1.6D-01, -5.1D-01, -4.0D-01, r^2= 4.4D+00
787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
788
----- ------------ --------------- ----- ------------ ---------------
789
44 1.195525 4 H s 26 -0.620607 2 H s
790
43 -0.607507 4 H s 35 -0.574918 3 H s
791
49 0.548651 4 H py 30 0.353606 2 H px
792
6 -0.324702 1 N py 39 -0.318789 3 H px
793
25 0.315362 2 H s 50 0.304587 4 H pz
795
Vector 15 Occ=0.000000D+00 E= 3.780253D-01 Symmetry=a1
796
MO Center= -4.4D-15, -2.8D-15, -2.3D-01, r^2= 5.0D+00
797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
798
----- ------------ --------------- ----- ------------ ---------------
799
4 4.587005 1 N s 25 -1.754740 2 H s
800
34 -1.754740 3 H s 43 -1.754740 4 H s
801
3 0.592908 1 N s 41 -0.394711 3 H pz
802
32 -0.394711 2 H pz 50 -0.394711 4 H pz
803
13 -0.371544 1 N pz 35 -0.332705 3 H s
805
Vector 16 Occ=0.000000D+00 E= 3.856504D-01 Symmetry=e
806
MO Center= -3.4D-02, -1.6D-03, -2.1D-01, r^2= 4.6D+00
807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
808
----- ------------ --------------- ----- ------------ ---------------
809
41 0.880651 3 H pz 48 0.774949 4 H px
810
30 0.715169 2 H px 34 0.719719 3 H s
811
11 -0.619147 1 N px 50 -0.558506 4 H pz
812
31 -0.551328 2 H py 43 -0.456444 4 H s
813
32 -0.322145 2 H pz 35 -0.316218 3 H s
815
Vector 17 Occ=0.000000D+00 E= 3.856504D-01 Symmetry=e
816
MO Center= 3.4D-02, 1.6D-03, -2.1D-01, r^2= 4.6D+00
817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
818
----- ------------ --------------- ----- ------------ ---------------
819
40 0.904128 3 H py 32 -0.830898 2 H pz
820
50 0.694434 4 H pz 25 -0.679058 2 H s
821
12 -0.619147 1 N py 43 0.567532 4 H s
822
48 0.516814 4 H px 31 0.456809 2 H py
823
49 0.397029 4 H py 26 0.298353 2 H s
825
Vector 18 Occ=0.000000D+00 E= 4.932124D-01 Symmetry=a1
826
MO Center= -3.3D-15, 2.4D-15, -2.0D-01, r^2= 6.1D+00
827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
828
----- ------------ --------------- ----- ------------ ---------------
829
4 5.445120 1 N s 25 -2.008838 2 H s
830
34 -2.008838 3 H s 43 -2.008838 4 H s
831
13 -1.886700 1 N pz 10 -1.162724 1 N pz
832
32 0.753708 2 H pz 41 0.753708 3 H pz
833
50 0.753708 4 H pz 3 0.524512 1 N s
835
Vector 19 Occ=0.000000D+00 E= 5.682392D-01 Symmetry=a2
836
MO Center= 8.9D-16, 2.6D-15, -2.9D-01, r^2= 5.0D+00
837
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
838
----- ------------ --------------- ----- ------------ ---------------
839
40 1.478213 3 H py 48 -1.478213 4 H px
840
30 1.082127 2 H px 31 -1.082127 2 H py
841
39 0.396086 3 H px 49 -0.396086 4 H py
844
alpha - beta orbital overlaps
845
-----------------------------
848
alpha 1 2 3 4 5 6 7 8 9 10
849
beta 1 2 3 4 5 6 7 8 9 10
850
overlap 1.000 1.000 0.962 0.962 1.000 0.999 0.899 0.899 0.998 0.998
853
alpha 11 12 13 14 15 16 17 18 19 20
854
beta 12 11 13 14 15 17 16 18 21 20
855
overlap 0.879 0.879 0.999 0.999 1.000 0.820 0.820 1.000 1.000 1.000
858
alpha 21 22 23 24 25 26 27 28 29 30
859
beta 19 22 23 24 25 26 27 28 29 30
860
overlap 1.000 1.000 0.974 0.974 0.948 0.948 1.000 1.000 1.000 1.000
863
alpha 31 32 33 34 35 36 37 38 39 40
864
beta 31 32 33 35 34 36 37 38 39 40
865
overlap 1.000 1.000 1.000 0.996 0.996 1.000 0.995 0.995 1.000 0.935
868
alpha 41 42 43 44 45 46 47 48 49 50
869
beta 41 43 42 44 45 47 46 48 49 50
870
overlap 0.935 0.784 0.784 1.000 1.000 0.789 0.789 1.000 0.981 0.981
873
--------------------------
874
Expectation value of S2:
875
--------------------------
876
<S2> = 0.7501 (Exact = 0.7500)
881
x = 0.00000000 y = 0.00000000 z = 0.09444597
883
moments of inertia (a.u.)
885
6.270836513213 0.000000000000 0.000000000000
886
0.000000000000 6.270836513213 0.000000000000
887
0.000000000000 0.000000000000 9.581929636545
889
Multipole analysis of the density
890
---------------------------------
892
L x y z total alpha beta nuclear
893
- - - - ----- ----- ---- -------
894
0 0 0 0 -1.000000 -6.000000 -5.000000 10.000000
896
1 1 0 0 0.000000 0.000000 0.000000 0.000000
897
1 0 1 0 0.000000 0.000000 0.000000 0.000000
898
1 0 0 1 0.330781 0.672621 -0.341840 0.000000
900
2 2 0 0 -20.720540 -20.606613 -4.867693 4.753767
901
2 1 1 0 0.000000 0.000000 0.000000 0.000000
902
2 1 0 1 0.000000 0.000000 0.000000 0.000000
903
2 0 2 0 -20.720540 -20.606613 -4.867693 4.753767
904
2 0 1 1 0.000000 0.000000 0.000000 0.000000
905
2 0 0 2 -20.883896 -17.845755 -4.287941 1.249799
908
Parallel integral file used 6 records with 0 large values
911
Saving state for dft with suffix hess
912
./hess_nh3_dat.movecs
920
atom: 1 xyz: 1(+) wall time: 4.0 date: Wed Aug 17 10:40:19 2011
927
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
930
Caching 1-el integrals
931
Time after variat. SCF: 3.9
932
Time prior to 1st pass: 3.9
935
Total DFT energy = -56.549454301726
936
One electron energy = -100.988974809460
937
Coulomb energy = 40.734495411565
938
Exchange-Corr. energy = -8.091661724668
939
Nuclear repulsion energy = 11.796686820837
941
Numeric. integr. density = 11.000000921563
943
Total iterative time = 8.7s
947
--------------------------
948
Expectation value of S2:
949
--------------------------
950
<S2> = 0.7501 (Exact = 0.7500)
956
atom coordinates gradient
958
1 n 0.010000 0.000000 0.231436 0.005729 0.000043 -0.000061
959
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
960
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
961
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
963
atom: 1 xyz: 1(-) wall time: 15.4 date: Wed Aug 17 10:40:31 2011
970
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
973
Caching 1-el integrals
974
Time after variat. SCF: 15.3
975
Time prior to 1st pass: 15.3
978
Total DFT energy = -56.549454049625
979
One electron energy = -100.988976110792
980
Coulomb energy = 40.734496091702
981
Exchange-Corr. energy = -8.091661863253
982
Nuclear repulsion energy = 11.796687832717
984
Numeric. integr. density = 11.000000982209
986
Total iterative time = 8.3s
990
--------------------------
991
Expectation value of S2:
992
--------------------------
993
<S2> = 0.7501 (Exact = 0.7500)
999
atom coordinates gradient
1001
1 n -0.010000 0.000000 0.231436 -0.005811 0.000045 -0.000061
1002
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1003
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
1004
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
1006
atom: 1 xyz: 2(+) wall time: 26.5 date: Wed Aug 17 10:40:42 2011
1013
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1016
Caching 1-el integrals
1017
Time after variat. SCF: 26.3
1018
Time prior to 1st pass: 26.3
1021
Total DFT energy = -56.549454301726
1022
One electron energy = -100.988974809477
1023
Coulomb energy = 40.734495411583
1024
Exchange-Corr. energy = -8.091661724669
1025
Nuclear repulsion energy = 11.796686820837
1027
Numeric. integr. density = 11.000000921565
1029
Total iterative time = 8.3s
1033
--------------------------
1034
Expectation value of S2:
1035
--------------------------
1036
<S2> = 0.7501 (Exact = 0.7500)
1040
DFT ENERGY GRADIENTS
1042
atom coordinates gradient
1044
1 n 0.000000 0.010000 0.231436 0.000043 0.005729 -0.000061
1045
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1046
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
1047
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
1049
atom: 1 xyz: 2(-) wall time: 37.6 date: Wed Aug 17 10:40:53 2011
1056
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1059
Caching 1-el integrals
1060
Time after variat. SCF: 37.4
1061
Time prior to 1st pass: 37.4
1064
Total DFT energy = -56.549454049624
1065
One electron energy = -100.988976110792
1066
Coulomb energy = 40.734496091703
1067
Exchange-Corr. energy = -8.091661863252
1068
Nuclear repulsion energy = 11.796687832717
1070
Numeric. integr. density = 11.000000982207
1072
Total iterative time = 8.3s
1076
--------------------------
1077
Expectation value of S2:
1078
--------------------------
1079
<S2> = 0.7501 (Exact = 0.7500)
1083
DFT ENERGY GRADIENTS
1085
atom coordinates gradient
1087
1 n 0.000000 -0.010000 0.231436 0.000045 -0.005811 -0.000061
1088
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1089
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
1090
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
1092
atom: 1 xyz: 3(+) wall time: 48.7 date: Wed Aug 17 10:41:04 2011
1099
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1102
Caching 1-el integrals
1103
Time after variat. SCF: 48.4
1104
Time prior to 1st pass: 48.4
1107
Total DFT energy = -56.549472014691
1108
One electron energy = -100.948946029327
1109
Coulomb energy = 40.714400885317
1110
Exchange-Corr. energy = -8.089319520287
1111
Nuclear repulsion energy = 11.774392649606
1113
Numeric. integr. density = 11.000001005138
1115
Total iterative time = 6.1s
1119
--------------------------
1120
Expectation value of S2:
1121
--------------------------
1122
<S2> = 0.7501 (Exact = 0.7500)
1126
DFT ENERGY GRADIENTS
1128
atom coordinates gradient
1130
1 n 0.000000 0.000000 0.241436 0.000001 0.000001 0.002224
1131
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1132
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
1133
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
1135
atom: 1 xyz: 3(-) wall time: 57.5 date: Wed Aug 17 10:41:13 2011
1142
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1145
Caching 1-el integrals
1146
Time after variat. SCF: 57.1
1147
Time prior to 1st pass: 57.1
1150
Total DFT energy = -56.549471831319
1151
One electron energy = -101.028641492317
1152
Coulomb energy = 40.754389000225
1153
Exchange-Corr. energy = -8.093974608262
1154
Nuclear repulsion energy = 11.818755269035
1156
Numeric. integr. density = 11.000000914337
1158
Total iterative time = 6.1s
1162
--------------------------
1163
Expectation value of S2:
1164
--------------------------
1165
<S2> = 0.7501 (Exact = 0.7500)
1169
DFT ENERGY GRADIENTS
1171
atom coordinates gradient
1173
1 n 0.000000 0.000000 0.221436 0.000002 0.000002 -0.002216
1174
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1175
3 h -1.719559 0.460754 -0.540018 0.000000 0.000000 0.000000
1176
4 h 0.460754 -1.719559 -0.540018 0.000000 0.000000 0.000000
1178
atom: 4 xyz: 1(+) wall time: 66.3 date: Wed Aug 17 10:41:22 2011
1185
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1188
Caching 1-el integrals
1189
Time after variat. SCF: 65.9
1190
Time prior to 1st pass: 65.9
1193
Total DFT energy = -56.549479094020
1194
One electron energy = -100.980298505329
1195
Coulomb energy = 40.730245325167
1196
Exchange-Corr. energy = -8.091147689518
1197
Nuclear repulsion energy = 11.791721775659
1199
Numeric. integr. density = 10.999999146207
1201
Total iterative time = 6.1s
1205
--------------------------
1206
Expectation value of S2:
1207
--------------------------
1208
<S2> = 0.7501 (Exact = 0.7500)
1212
DFT ENERGY GRADIENTS
1214
atom coordinates gradient
1216
1 n 0.000000 0.000000 0.231436 -0.000728 0.000698 0.000277
1217
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1218
3 h -1.719559 0.460754 -0.540018 -0.000063 0.000320 0.000161
1219
4 h 0.470754 -1.719559 -0.540018 0.000739 -0.000763 -0.000341
1221
atom: 4 xyz: 1(-) wall time: 75.2 date: Wed Aug 17 10:41:31 2011
1228
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1231
Caching 1-el integrals
1232
Time after variat. SCF: 74.7
1233
Time prior to 1st pass: 74.7
1236
Total DFT energy = -56.549479041894
1237
One electron energy = -100.997451495170
1238
Coulomb energy = 40.738631097454
1239
Exchange-Corr. energy = -8.092155296775
1240
Nuclear repulsion energy = 11.801496652597
1242
Numeric. integr. density = 10.999999043508
1244
Total iterative time = 6.1s
1248
--------------------------
1249
Expectation value of S2:
1250
--------------------------
1251
<S2> = 0.7501 (Exact = 0.7500)
1255
DFT ENERGY GRADIENTS
1257
atom coordinates gradient
1259
1 n 0.000000 0.000000 0.231436 0.000718 -0.000688 -0.000314
1260
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1261
3 h -1.719559 0.460754 -0.540018 0.000091 -0.000333 -0.000148
1262
4 h 0.450754 -1.719559 -0.540018 -0.000738 0.000783 0.000351
1264
atom: 4 xyz: 2(+) wall time: 84.0 date: Wed Aug 17 10:41:39 2011
1271
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1274
Caching 1-el integrals
1275
Time after variat. SCF: 83.5
1276
Time prior to 1st pass: 83.5
1279
Total DFT energy = -56.549465654651
1280
One electron energy = -101.021507182674
1281
Coulomb energy = 40.750686062584
1282
Exchange-Corr. energy = -8.093603967929
1283
Nuclear repulsion energy = 11.814959433368
1285
Numeric. integr. density = 11.000000858395
1287
Total iterative time = 7.2s
1291
--------------------------
1292
Expectation value of S2:
1293
--------------------------
1294
<S2> = 0.7501 (Exact = 0.7500)
1298
DFT ENERGY GRADIENTS
1300
atom coordinates gradient
1302
1 n 0.000000 0.000000 0.231436 0.000712 -0.003169 -0.001146
1303
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1304
3 h -1.719559 0.460754 -0.540018 0.000005 -0.000080 -0.000054
1305
4 h 0.460754 -1.709559 -0.540018 -0.000793 0.003477 0.001324
1307
atom: 4 xyz: 2(-) wall time: 94.0 date: Wed Aug 17 10:41:49 2011
1314
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1317
Caching 1-el integrals
1318
Time after variat. SCF: 93.4
1319
Time prior to 1st pass: 93.4
1322
Total DFT energy = -56.549466235273
1323
One electron energy = -100.956599957367
1324
Coulomb energy = 40.718382795751
1325
Exchange-Corr. energy = -8.089726573593
1326
Nuclear repulsion energy = 11.778477499936
1328
Numeric. integr. density = 11.000001059491
1330
Total iterative time = 7.2s
1334
--------------------------
1335
Expectation value of S2:
1336
--------------------------
1337
<S2> = 0.7501 (Exact = 0.7500)
1341
DFT ENERGY GRADIENTS
1343
atom coordinates gradient
1345
1 n 0.000000 0.000000 0.231436 -0.000676 0.003080 0.001060
1346
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1347
3 h -1.719559 0.460754 -0.540018 0.000021 0.000073 0.000064
1348
4 h 0.460754 -1.729559 -0.540018 0.000754 -0.003355 -0.001258
1350
atom: 4 xyz: 3(+) wall time: 104.2 date: Wed Aug 17 10:42:00 2011
1357
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1360
Caching 1-el integrals
1361
Time after variat. SCF: 103.6
1362
Time prior to 1st pass: 103.6
1365
Total DFT energy = -56.549479185122
1366
One electron energy = -101.002853070654
1367
Coulomb energy = 40.741875271044
1368
Exchange-Corr. energy = -8.092516089493
1369
Nuclear repulsion energy = 11.804014703981
1371
Numeric. integr. density = 11.000000103258
1373
Total iterative time = 5.3s
1377
--------------------------
1378
Expectation value of S2:
1379
--------------------------
1380
<S2> = 0.7501 (Exact = 0.7500)
1384
DFT ENERGY GRADIENTS
1386
atom coordinates gradient
1388
1 n 0.000000 0.000000 0.231436 0.000433 -0.001615 -0.000751
1389
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1390
3 h -1.719559 0.460754 -0.540018 -0.000047 0.000150 0.000010
1391
4 h 0.460754 -1.719559 -0.530018 -0.000351 0.001312 0.000730
1393
atom: 4 xyz: 3(-) wall time: 112.5 date: Wed Aug 17 10:42:08 2011
1400
hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ
1403
Caching 1-el integrals
1404
Time after variat. SCF: 111.8
1405
Time prior to 1st pass: 111.8
1408
Total DFT energy = -56.549479247844
1409
One electron energy = -100.974936388517
1410
Coulomb energy = 40.727020910515
1411
Exchange-Corr. energy = -8.090790934014
1412
Nuclear repulsion energy = 11.789227164172
1414
Numeric. integr. density = 11.000000160861
1416
Total iterative time = 5.3s
1420
--------------------------
1421
Expectation value of S2:
1422
--------------------------
1423
<S2> = 0.7501 (Exact = 0.7500)
1427
DFT ENERGY GRADIENTS
1429
atom coordinates gradient
1431
1 n 0.000000 0.000000 0.231436 -0.000430 0.001606 0.000729
1432
2 h 1.258805 1.258805 -0.540018 0.000000 0.000000 0.000000
1433
3 h -1.719559 0.460754 -0.540018 0.000071 -0.000159 0.000000
1434
4 h 0.460754 -1.719559 -0.550018 0.000341 -0.001274 -0.000729
1437
finite difference hessian delta = 1.000000000000000E-002
1440
1 0.5770 0.0000 0.0000 -0.1923 -0.1387 0.1179 -0.3124 0.0693
1441
2 0.0000 0.5770 0.0000 -0.1387 -0.1923 0.1179 0.0693 -0.0723
1442
3 0.0000 0.0000 0.2220 0.0808 0.0808 -0.0740 -0.1103 0.0296
1443
4 -0.1923 -0.1387 0.0808 0.2077 0.1546 -0.0946 -0.0215 -0.0247
1444
5 -0.1387 -0.1923 0.0808 0.1546 0.2077 -0.0946 0.0088 0.0061
1445
6 0.1179 0.1179 -0.0740 -0.0946 -0.0946 0.0730 -0.0128 -0.0104
1446
7 -0.3124 0.0693 -0.1103 -0.0215 0.0088 -0.0128 0.3416 -0.0773
1447
8 0.0693 -0.0723 0.0296 -0.0247 0.0061 -0.0104 -0.0773 0.0739
1448
9 -0.1610 0.0432 -0.0740 0.0163 -0.0026 0.0005 0.1292 -0.0346
1449
10 -0.0723 0.0693 0.0296 0.0061 -0.0247 -0.0104 -0.0077 0.0327
1450
11 0.0693 -0.3124 -0.1103 0.0088 -0.0215 -0.0128 -0.0008 -0.0077
1451
12 0.0432 -0.1610 -0.0740 -0.0026 0.0163 0.0005 -0.0059 0.0155
1454
1 -0.1610 -0.0723 0.0693 0.0432
1455
2 0.0432 0.0693 -0.3124 -0.1610
1456
3 -0.0740 0.0296 -0.1103 -0.0740
1457
4 0.0163 0.0061 0.0088 -0.0026
1458
5 -0.0026 -0.0247 -0.0215 0.0163
1459
6 0.0005 -0.0104 -0.0128 0.0005
1460
7 0.1292 -0.0077 -0.0008 -0.0059
1461
8 -0.0346 0.0327 -0.0077 0.0155
1462
9 0.0730 0.0155 -0.0059 0.0005
1463
10 0.0155 0.0739 -0.0773 -0.0346
1464
11 -0.0059 -0.0773 0.3416 0.1292
1465
12 0.0005 -0.0346 0.1292 0.0730
1468
finite difference derivative dipole; delta = 1.000000000000000E-002
1472
X vector of derivative dipole (au) [debye/angstrom]
1473
d_dipole_x/<atom= 1,x> = 0.7663 [ 3.6807]
1474
d_dipole_x/<atom= 1,y> = 0.0000 [ 0.0000]
1475
d_dipole_x/<atom= 1,z> = 0.0000 [ 0.0000]
1476
d_dipole_x/<atom= 2,x> = -0.5779 [ -2.7760]
1477
d_dipole_x/<atom= 2,y> = -0.0419 [ -0.2014]
1478
d_dipole_x/<atom= 2,z> = 0.2104 [ 1.0108]
1479
d_dipole_x/<atom= 3,x> = -0.6143 [ -2.9505]
1480
d_dipole_x/<atom= 3,y> = 0.0210 [ 0.1007]
1481
d_dipole_x/<atom= 3,z> = -0.2875 [ -1.3807]
1482
d_dipole_x/<atom= 4,x> = -0.5416 [ -2.6016]
1483
d_dipole_x/<atom= 4,y> = 0.0210 [ 0.1007]
1484
d_dipole_x/<atom= 4,z> = 0.0770 [ 0.3700]
1486
Y vector of derivative dipole (au) [debye/angstrom]
1487
d_dipole_y/<atom= 1,x> = 0.0000 [ 0.0000]
1488
d_dipole_y/<atom= 1,y> = 0.7663 [ 3.6807]
1489
d_dipole_y/<atom= 1,z> = 0.0000 [ 0.0000]
1490
d_dipole_y/<atom= 2,x> = -0.0419 [ -0.2014]
1491
d_dipole_y/<atom= 2,y> = -0.5779 [ -2.7760]
1492
d_dipole_y/<atom= 2,z> = 0.2104 [ 1.0108]
1493
d_dipole_y/<atom= 3,x> = 0.0210 [ 0.1007]
1494
d_dipole_y/<atom= 3,y> = -0.5416 [ -2.6016]
1495
d_dipole_y/<atom= 3,z> = 0.0770 [ 0.3700]
1496
d_dipole_y/<atom= 4,x> = 0.0210 [ 0.1007]
1497
d_dipole_y/<atom= 4,y> = -0.6143 [ -2.9505]
1498
d_dipole_y/<atom= 4,z> = -0.2875 [ -1.3807]
1500
Z vector of derivative dipole (au) [debye/angstrom]
1501
d_dipole_z/<atom= 1,x> = 0.0000 [ 0.0000]
1502
d_dipole_z/<atom= 1,y> = 0.0000 [ 0.0000]
1503
d_dipole_z/<atom= 1,z> = -0.1421 [ -0.6826]
1504
d_dipole_z/<atom= 2,x> = -0.1041 [ -0.5001]
1505
d_dipole_z/<atom= 2,y> = -0.1041 [ -0.5001]
1506
d_dipole_z/<atom= 2,z> = -0.2884 [ -1.3852]
1507
d_dipole_z/<atom= 3,x> = 0.1422 [ 0.6831]
1508
d_dipole_z/<atom= 3,y> = -0.0381 [ -0.1830]
1509
d_dipole_z/<atom= 3,z> = -0.2884 [ -1.3852]
1510
d_dipole_z/<atom= 4,x> = -0.0381 [ -0.1830]
1511
d_dipole_z/<atom= 4,y> = 0.1422 [ 0.6831]
1512
d_dipole_z/<atom= 4,z> = -0.2884 [ -1.3852]
1515
stpr_wrt_fd_from_sq: overwrite of existing file:./hess_nh3_dat.hess
1516
stpr_wrt_fd_dipole: overwrite of existing file./hess_nh3_dat.fd_ddipole
1517
triangle hessian written to ./hess_nh3_dat.hess
1518
derivative dipole written to ./hess_nh3_dat.fd_ddipole
1520
Deleting state for dft with suffix hess
1521
./hess_nh3_dat.movecs
1525
Vibrational analysis via the FX method
1527
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
1529
Vib: Default input used
1531
Nuclear Hessian passed symmetry test
1535
---------------------------- Atom information ----------------------------
1537
--------------------------------------------------------------------------
1538
N 1 -1.4254745D-50 -7.1273726D-51 2.3143644D-01 1.4003070D+01
1539
H 2 1.2588045D+00 1.2588045D+00 -5.4001835D-01 1.0078250D+00
1540
H 3 -1.7195590D+00 4.6075444D-01 -5.4001835D-01 1.0078250D+00
1541
H 4 4.6075444D-01 -1.7195590D+00 -5.4001835D-01 1.0078250D+00
1542
--------------------------------------------------------------------------
1547
----------------------------------------------------
1548
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
1549
----------------------------------------------------
1552
1 2 3 4 5 6 7 8 9 10
1553
----- ----- ----- ----- -----
1555
2 -1.74692D-16 4.12030D+01
1556
3 -2.01630D-20-1.00815D-20 1.58528D+01
1557
4 -5.12015D+01-3.69105D+01 2.15006D+01 2.06114D+02
1558
5 -3.69105D+01-5.12015D+01 2.15006D+01 1.53385D+02 2.06114D+02
1559
6 3.13832D+01 3.13832D+01-1.97013D+01-9.38496D+01-9.38496D+01 7.23899D+01
1560
7 -8.31670D+01 1.84553D+01-2.93703D+01-2.13212D+01 8.70082D+00-1.27417D+01 3.38949D+02
1561
8 1.84553D+01-1.92360D+01 7.86976D+00-2.45042D+01 6.05110D+00-1.03610D+01-7.66927D+01 7.32780D+01
1562
9 -4.28703D+01 1.14871D+01-1.97013D+01 1.62152D+01-2.60203D+00 5.23504D-01 1.28201D+02-3.43513D+01 7.23899D+01
1563
10 -1.92360D+01 1.84553D+01 7.86976D+00 6.05110D+00-2.45042D+01-1.03610D+01-7.63505D+00 3.24059D+01 1.53438D+01 7.32780D+01
1564
11 1.84553D+01-8.31670D+01-2.93703D+01 8.70082D+00-2.13212D+01-1.27417D+01-7.99122D-01-7.63505D+00-5.85416D+00-7.66927D+01
1565
12 1.14871D+01-4.28703D+01-1.97013D+01-2.60203D+00 1.62152D+01 5.23504D-01-5.85416D+00 1.53438D+01 5.23504D-01-3.43513D+01
1569
----- ----- ----- ----- -----
1571
12 1.28201D+02 7.23899D+01
1575
-------------------------------------------------
1576
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
1577
-------------------------------------------------
1578
(Frequencies expressed in cm-1)
1582
Frequency -13.48 -13.48 -8.61 1.50 62.16 62.16
1584
1 0.17347 -0.17347 0.00000 0.00000 0.02777 0.02777
1585
2 -0.17347 -0.17347 0.00000 0.00000 -0.02777 0.02777
1586
3 0.00000 0.00000 -0.24230 0.00000 0.00000 0.00000
1587
4 0.15969 -0.15967 -0.00011 0.40666 -0.18977 -0.18972
1588
5 -0.15969 -0.15967 -0.00011 -0.40666 0.18977 -0.18972
1589
6 0.00000 0.04504 -0.24254 0.00000 0.00000 -0.70936
1590
7 0.15967 -0.15968 0.00015 0.14885 -0.18971 -0.18974
1591
8 -0.15968 -0.15969 -0.00004 0.55551 0.18975 -0.18977
1592
9 0.03901 -0.02252 -0.24254 0.00000 0.61432 0.35468
1593
10 0.15968 -0.15969 -0.00004 -0.55551 -0.18975 -0.18977
1594
11 -0.15967 -0.15968 0.00015 -0.14885 0.18971 -0.18974
1595
12 -0.03901 -0.02252 -0.24254 0.00000 -0.61432 0.35468
1599
Frequency 1048.86 1599.92 1599.92 3322.06 3446.08 3446.08
1601
1 0.00000 0.04473 -0.04473 0.00000 0.05332 -0.05331
1602
2 0.00000 -0.04473 -0.04473 0.00000 0.05331 0.05332
1603
3 -0.10534 0.00000 0.00000 0.04006 0.00000 0.00000
1604
4 0.14478 -0.51867 -0.10442 0.38001 -0.50829 -0.01447
1605
5 0.14478 0.51868 -0.10439 0.38001 -0.50829 0.01445
1606
6 0.48727 0.00001 -0.25411 -0.18571 0.30282 0.00001
1607
7 -0.19777 0.21843 0.09311 -0.51911 -0.34259 0.60395
1608
8 0.05299 0.32115 0.63272 0.13910 0.11013 -0.15124
1609
9 0.48727 -0.22007 0.12705 -0.18571 -0.15141 0.26225
1610
10 0.05299 -0.32119 0.63270 0.13910 0.11013 0.15125
1611
11 -0.19777 -0.21844 0.09310 -0.51911 -0.34257 -0.60396
1612
12 0.48727 0.22006 0.12706 -0.18571 -0.15141 -0.26225
1616
----------------------------------------------------------------------------
1617
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
1618
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
1619
------ ---------- || ------------------ ------------------ -----------------
1620
1 -13.476 || -0.760 0.760 0.000
1621
2 -13.476 || -0.760 -0.760 0.000
1622
3 -8.606 || 0.000 0.000 -1.174
1623
4 1.500 || 0.000 0.000 0.000
1624
5 62.164 || 0.607 -0.607 0.000
1625
6 62.164 || 0.607 0.607 0.000
1626
7 1048.862 || 0.000 0.000 -2.387
1627
8 1599.920 || 2.087 -2.087 0.000
1628
9 1599.920 || -2.087 -2.087 0.000
1629
10 3322.063 || 0.000 0.000 0.396
1630
11 3446.079 || -2.870 -2.870 0.000
1631
12 3446.079 || 2.870 -2.870 0.000
1632
----------------------------------------------------------------------------
1638
----------------------------------------------------------------------------
1639
Normal Eigenvalue || Infra Red Intensities
1640
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
1641
------ ---------- || -------------- ----------------- ---------- -----------
1642
1 -13.476 || 0.050020 1.154 48.762 2.256
1643
2 -13.476 || 0.050020 1.154 48.762 2.256
1644
3 -8.606 || 0.059707 1.377 58.205 2.693
1645
4 1.500 || 0.000000 0.000 0.000 0.000
1646
5 62.164 || 0.031931 0.737 31.127 1.440
1647
6 62.164 || 0.031931 0.737 31.127 1.440
1648
7 1048.862 || 0.247067 5.700 240.853 11.145
1649
8 1599.920 || 0.377475 8.709 367.981 17.028
1650
9 1599.920 || 0.377475 8.709 367.981 17.028
1651
10 3322.063 || 0.006791 0.157 6.620 0.306
1652
11 3446.079 || 0.713859 16.469 695.905 32.203
1653
12 3446.079 || 0.713859 16.469 695.905 32.203
1654
----------------------------------------------------------------------------
1660
Vibrational analysis via the FX method
1661
--- with translations and rotations projected out ---
1662
--- via the Eckart algorithm ---
1663
Projected Nuclear Hessian trans-rot subspace norm:7.0963D-33
1664
(should be close to zero!)
1667
From the projected analysis
1668
The Zero-Point Energy (Kcal/mol) = 20.68200233
1672
x = 0.00000000 y = 0.00000000 z = 0.09444597
1674
moments of inertia (a.u.)
1676
6.270836513213 0.000000000000 0.000000000000
1677
0.000000000000 6.270836513213 0.000000000000
1678
0.000000000000 0.000000000000 9.581929636545
1680
Rotational Constants
1681
--------------------
1682
A= 9.600023 cm-1 ( 13.811983 K)
1683
B= 9.600023 cm-1 ( 13.811983 K)
1684
C= 6.282678 cm-1 ( 9.039170 K)
1687
Temperature = 298.15K
1688
frequency scaling parameter = 1.0000
1690
Zero-Point correction to Energy = 20.666 kcal/mol ( 0.032933 au)
1691
Thermal correction to Energy = 22.466 kcal/mol ( 0.035801 au)
1692
Thermal correction to Enthalpy = 23.058 kcal/mol ( 0.036745 au)
1694
Total Entropy = 46.026 cal/mol-K
1695
- Translational = 34.425 cal/mol-K (mol. weight = 17.0265)
1696
- Rotational = 11.508 cal/mol-K (symmetry # = 3)
1697
- Vibrational = 0.092 cal/mol-K
1699
Cv (constant volume heat capacity) = 6.390 cal/mol-K
1700
- Translational = 2.979 cal/mol-K
1701
- Rotational = 2.979 cal/mol-K
1702
- Vibrational = 0.431 cal/mol-K
1706
-------------------------------------------------
1707
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
1708
-------------------------------------------------
1709
(Projected Frequencies expressed in cm-1)
1713
P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00
1715
1 0.01091 0.03288 0.03471 -0.01898 -0.24282 -0.00084
1716
2 -0.04934 -0.00254 0.02252 0.00559 -0.00061 0.24237
1717
3 -0.07528 -0.00100 -0.10125 -0.20690 -0.00182 -0.00116
1718
4 -0.05525 -0.38117 -0.21297 0.12862 -0.27939 0.00087
1719
5 0.22360 0.40552 -0.09818 -0.03710 0.05297 0.24502
1720
6 0.26214 -0.01077 -0.70235 -0.03573 0.02595 0.00594
1721
7 -0.06144 -0.12567 -0.21812 0.13185 -0.24606 0.00277
1722
8 0.24669 -0.54800 -0.07899 -0.04916 -0.07139 0.23790
1723
9 0.26278 0.02662 0.40166 -0.57578 -0.03685 -0.01188
1724
10 -0.07834 0.57236 -0.23217 0.14067 -0.15502 0.00798
1725
11 0.22979 0.15002 -0.09304 -0.04033 0.01965 0.24311
1726
12 -0.75075 -0.01885 -0.00307 -0.00919 0.00545 0.00247
1730
P.Frequency 1049.45 1599.88 1599.88 3321.84 3445.95 3445.95
1732
1 0.00000 -0.04474 -0.04474 0.00000 0.05332 -0.05332
1733
2 0.00000 0.04474 -0.04474 0.00000 0.05332 0.05332
1734
3 -0.10524 0.00000 0.00000 0.04007 0.00000 0.00000
1735
4 0.14471 0.51873 -0.10431 0.38004 -0.50833 -0.01446
1736
5 0.14471 -0.51872 -0.10435 0.38004 -0.50833 0.01444
1737
6 0.48741 0.00001 -0.25396 -0.18560 0.30267 0.00000
1738
7 -0.19768 -0.21836 0.09316 -0.51914 -0.34262 0.60400
1739
8 0.05297 -0.32125 0.63274 0.13910 0.11013 -0.15126
1740
9 0.48741 0.21993 0.12699 -0.18560 -0.15134 0.26212
1741
10 0.05297 0.32120 0.63276 0.13910 0.11012 0.15127
1742
11 -0.19768 0.21835 0.09318 -0.51914 -0.34261 -0.60401
1743
12 0.48741 -0.21994 0.12697 -0.18560 -0.15133 -0.26212
1747
----------------------------------------------------------------------------
1748
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
1749
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
1750
------ ---------- || ------------------ ------------------ -----------------
1751
1 0.000 || -0.206 0.726 -0.364
1752
2 0.000 || -0.115 -0.005 0.005
1753
3 0.000 || 0.703 0.276 0.490
1754
4 0.000 || -0.428 0.136 1.001
1755
5 0.000 || 1.074 -0.001 0.009
1756
6 0.000 || -0.012 -1.125 0.006
1757
7 1049.445 || 0.000 0.000 -2.388
1758
8 1599.880 || -2.087 2.087 0.000
1759
9 1599.880 || -2.087 -2.087 0.000
1760
10 3321.839 || 0.000 0.000 0.396
1761
11 3445.947 || -2.870 -2.870 0.000
1762
12 3445.947 || 2.870 -2.870 0.000
1763
----------------------------------------------------------------------------
1769
----------------------------------------------------------------------------
1770
Normal Eigenvalue || Projected Infra Red Intensities
1771
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
1772
------ ---------- || -------------- ----------------- ---------- -----------
1773
1 0.000 || 0.030451 0.703 29.685 1.374
1774
2 0.000 || 0.000580 0.013 0.566 0.026
1775
3 0.000 || 0.035144 0.811 34.260 1.585
1776
4 0.000 || 0.052169 1.204 50.857 2.353
1777
5 0.000 || 0.050037 1.154 48.779 2.257
1778
6 0.000 || 0.054882 1.266 53.502 2.476
1779
7 1049.445 || 0.247161 5.702 240.944 11.150
1780
8 1599.880 || 0.377584 8.711 368.087 17.033
1781
9 1599.880 || 0.377584 8.711 368.087 17.033
1782
10 3321.839 || 0.006810 0.157 6.639 0.307
1783
11 3445.947 || 0.713866 16.469 695.912 32.203
1784
12 3445.947 || 0.713866 16.469 695.912 32.203
1785
----------------------------------------------------------------------------
1791
Task times cpu: 119.9s wall: 120.7s
1792
Summary of allocated global arrays
1793
-----------------------------------
1794
No active global arrays
1798
GA Statistics for process 0
1799
------------------------------
1801
create destroy get put acc scatter gather read&inc
1802
calls: 2843 2843 7.31e+05 1.29e+04 2.06e+05 0 0 1.14e+04
1803
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
1804
bytes total: 6.28e+08 5.11e+07 2.58e+08 0.00e+00 0.00e+00 9.14e+04
1805
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
1806
Max memory consumed for GA by this process: 1300000 bytes
1807
MA_summarize_allocated_blocks: starting scan ...
1808
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1809
MA usage statistics:
1811
allocation statistics:
1814
current number of blocks 0 0
1815
maximum number of blocks 25 52
1816
current total bytes 0 0
1817
maximum total bytes 17124440 24328328
1818
maximum total K-bytes 17125 24329
1819
maximum total M-bytes 18 25
1831
Please cite the following reference when publishing
1832
results obtained with NWChem:
1834
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1835
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1836
E. Apra, T.L. Windus, W.A. de Jong
1837
"NWChem: a comprehensive and scalable open-source
1838
solution for large scale molecular simulations"
1839
Comput. Phys. Commun. 181, 1477 (2010)
1840
doi:10.1016/j.cpc.2010.04.018
1842
AUTHORS & CONTRIBUTORS
1843
----------------------
1844
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1845
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1846
J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao,
1847
P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
1848
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
1849
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
1850
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1851
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1852
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1853
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1854
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1855
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
1856
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
1858
Total times cpu: 120.0s wall: 120.8s
added
removed
QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp_num.out
