6
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
7
All connections between all procs tested: SUCCESS
8
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/cnh5_m06-2x/cnh5.nw
12
============================== echo of input deck ==============================
14
title "M06-2X/6-31+G* NH2 + CH3 TS single point"
19
C -1.199577 -.011126 -.000030
20
N 1.400715 .129862 .000015
21
H -1.426660 -.512932 .933057
22
H -1.419907 -.591382 -.888143
23
H -1.520237 1.022806 -.045783
24
H .188926 .126896 .001001
25
H 1.570338 -.887667 -.000053
39
================================================================================
46
Northwest Computational Chemistry Package (NWChem) 6.0
47
------------------------------------------------------
50
Environmental Molecular Sciences Laboratory
51
Pacific Northwest National Laboratory
54
Copyright (c) 1994-2010
55
Pacific Northwest National Laboratory
56
Battelle Memorial Institute
58
NWChem is an open-source computational chemistry package
59
distributed under the terms of the
60
Educational Community License (ECL) 2.0
61
A copy of the license is included with this distribution
62
in the LICENSE.TXT file
67
This software and its documentation were developed at the
68
EMSL at Pacific Northwest National Laboratory, a multiprogram
69
national laboratory, operated for the U.S. Department of Energy
70
by Battelle under Contract Number DE-AC05-76RL01830. Support
71
for this work was provided by the Department of Energy Office
72
of Biological and Environmental Research, Office of Basic
73
Energy Sciences, and the Office of Advanced Scientific Computing.
80
program = /scratch/nwchem
81
date = Fri Oct 29 11:31:49 2010
83
compiled = Thu_Oct_28_07:10:53_2010
84
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
86
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/cnh5_m06-2x/cnh5.nw
98
heap = 104857601 doubles = 800.0 Mbytes
99
stack = 104857601 doubles = 800.0 Mbytes
100
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
101
total = 419430402 doubles = 3200.0 Mbytes
106
Directory information
107
---------------------
119
M06-2X/6-31+G* NH2 + CH3 TS single point
120
-----------------------------------------
122
Scaling coordinates for geometry "geometry" by 1.889725989
123
(inverse scale = 0.529177249)
130
autoz: The atoms group into disjoint clusters
133
Connecting clusters 1 2 via atoms 1 6 r = 1.40
134
autoz: regenerating connections with new bonds
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 C 6.0000 -0.01894486 -1.19947916 -0.00002200
146
2 N 7.0000 -0.09471245 1.40352975 0.00000423
147
3 H 1.0000 0.47700421 -1.43906203 0.93307063
148
4 H 1.0000 0.55561339 -1.43429021 -0.88812877
149
5 H 1.0000 -1.06058897 -1.49412331 -0.04578127
150
6 H 1.0000 -0.12212079 0.19204712 0.00099846
151
7 H 1.0000 0.92674845 1.54759517 -0.00005661
161
Effective nuclear repulsion energy (a.u.) 33.4595568057
163
Nuclear Dipole moment (a.u.)
164
----------------------------
166
---------------- ---------------- ----------------
167
0.0000000000 0.0000000000 0.0000000000
174
Units are Angstrom for bonds and degrees for angles
176
Type Name I J K L M Value
177
----------- -------- ----- ----- ----- ----- ----- ----------
178
1 Stretch 1 6 1.39535
179
2 Stretch 1 3 1.08353
180
3 Stretch 1 4 1.08351
181
4 Stretch 1 5 1.08348
182
5 Stretch 2 6 1.21179
183
6 Stretch 2 7 1.03157
184
7 Bend 1 2 7 96.36069
185
8 Bend 2 1 3 103.55210
186
9 Bend 2 1 4 103.41833
187
10 Bend 2 1 5 104.11421
188
11 Bend 3 1 6 104.69799
189
12 Bend 3 1 4 114.53351
190
13 Bend 3 1 5 114.60018
191
14 Bend 4 1 6 104.82871
192
15 Bend 4 1 5 114.59805
193
16 Bend 5 1 6 101.54519
194
17 Bend 6 2 7 99.32399
195
18 Torsion 3 1 2 7 62.35729
196
19 Torsion 1 3 6 2 -171.28472
197
20 Torsion 4 1 2 7 -57.41867
198
21 Torsion 1 4 6 2 171.95379
199
22 Torsion 5 1 2 7 -177.50076
200
23 Torsion 1 5 6 2 179.30165
201
24 Torsion 1 6 7 2 179.86676
208
C -0.01894486 -1.19947916 -0.00002200
209
N -0.09471245 1.40352975 0.00000423
210
H 0.47700421 -1.43906203 0.93307063
211
H 0.55561339 -1.43429021 -0.88812877
212
H -1.06058897 -1.49412331 -0.04578127
213
H -0.12212079 0.19204712 0.00099846
214
H 0.92674845 1.54759517 -0.00005661
216
==============================================================================
217
internuclear distances
218
------------------------------------------------------------------------------
219
center one | center two | atomic units | angstroms
220
------------------------------------------------------------------------------
221
3 H | 1 C | 2.04757 | 1.08353
222
4 H | 1 C | 2.04753 | 1.08351
223
5 H | 1 C | 2.04748 | 1.08348
224
7 H | 2 N | 1.94939 | 1.03157
225
------------------------------------------------------------------------------
226
number of included internuclear distances: 4
227
==============================================================================
231
==============================================================================
233
------------------------------------------------------------------------------
234
center 1 | center 2 | center 3 | degrees
235
------------------------------------------------------------------------------
236
3 H | 1 C | 4 H | 114.53
237
3 H | 1 C | 5 H | 114.60
238
4 H | 1 C | 5 H | 114.60
239
------------------------------------------------------------------------------
240
number of included internuclear angles: 3
241
==============================================================================
245
library name resolved from: environment
246
library file name is: <
247
/mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/>
251
Summary of "ao basis" -> "" (cartesian)
252
------------------------------------------------------------------------------
253
Tag Description Shells Functions and Types
254
---------------- ------------------------------ ------ ---------------------
255
* 6-31+G* on all atoms
263
M06-2X/6-31+G* NH2 + CH3 TS single point
266
Basis "ao basis" -> "ao basis" (cartesian)
270
Exponent Coefficients
271
-------------- ---------------------------------------------------------
272
1 S 3.04752490E+03 0.001835
273
1 S 4.57369510E+02 0.014037
274
1 S 1.03948690E+02 0.068843
275
1 S 2.92101550E+01 0.232184
276
1 S 9.28666300E+00 0.467941
277
1 S 3.16392700E+00 0.362312
279
2 S 7.86827240E+00 -0.119332
280
2 S 1.88128850E+00 -0.160854
281
2 S 5.44249300E-01 1.143456
283
3 P 7.86827240E+00 0.068999
284
3 P 1.88128850E+00 0.316424
285
3 P 5.44249300E-01 0.744308
287
4 S 1.68714400E-01 1.000000
289
5 P 1.68714400E-01 1.000000
291
6 S 4.38000000E-02 1.000000
293
7 P 4.38000000E-02 1.000000
295
8 D 8.00000000E-01 1.000000
299
Exponent Coefficients
300
-------------- ---------------------------------------------------------
301
1 S 4.17351100E+03 0.001835
302
1 S 6.27457900E+02 0.013995
303
1 S 1.42902100E+02 0.068587
304
1 S 4.02343300E+01 0.232241
305
1 S 1.28202100E+01 0.469070
306
1 S 4.39043700E+00 0.360455
308
2 S 1.16263580E+01 -0.114961
309
2 S 2.71628000E+00 -0.169118
310
2 S 7.72218000E-01 1.145852
312
3 P 1.16263580E+01 0.067580
313
3 P 2.71628000E+00 0.323907
314
3 P 7.72218000E-01 0.740895
316
4 S 2.12031300E-01 1.000000
318
5 P 2.12031300E-01 1.000000
320
6 S 6.39000000E-02 1.000000
322
7 P 6.39000000E-02 1.000000
324
8 D 8.00000000E-01 1.000000
328
Exponent Coefficients
329
-------------- ---------------------------------------------------------
330
1 S 1.87311370E+01 0.033495
331
1 S 2.82539370E+00 0.234727
332
1 S 6.40121700E-01 0.813757
334
2 S 1.61277800E-01 1.000000
338
Summary of "ao basis" -> "ao basis" (cartesian)
339
------------------------------------------------------------------------------
340
Tag Description Shells Functions and Types
341
---------------- ------------------------------ ------ ---------------------
342
C 6-31+G* 8 19 4s3p1d
343
N 6-31+G* 8 19 4s3p1d
347
Caching 1-el integrals
351
SCF calculation type: DFT
352
Wavefunction type: spin polarized.
354
No. of electrons : 18
359
Use of symmetry is: off; symmetry adaption is: off
360
Maximum number of iterations: 30
361
AO basis - number of functions: 48
363
Convergence on energy requested: 1.00D-06
364
Convergence on density requested: 1.00D-05
365
Convergence on gradient requested: 5.00D-04
369
M06-2X Method XC Functional
370
Hartree-Fock (Exact) Exchange 0.540
371
M06-2X Exchange Functional 1.000
372
M06-2X Correlation Potential 1.000
376
Grid used for XC integration: fine
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: 440
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 30 iters 30 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
412
Superposition of Atomic Density Guess
413
-------------------------------------
415
Sum of atomic energies: -94.45029640
417
Non-variational initial energy
418
------------------------------
420
Total energy = -94.966595
421
1-e energy = -192.286725
422
2-e energy = 63.860573
426
Time after variat. SCF: 2.4
427
Time prior to 1st pass: 2.4
429
Integral file = ./cnh5.aoints.0
430
Record size in doubles = 65536 No. of integs per rec = 43688
431
Max. records in memory = 4 Max. records in file = 169376
432
No. of bits per label = 8 No. of bits per value = 64
435
#quartets = 5.973D+04 #integrals = 5.552D+05 #direct = 0.0% #cached =100.0%
438
File balance: exchanges= 0 moved= 0 time= 0.0
441
Grid_pts file = ./cnh5.gridpts.0
442
Record size in doubles = 12289 No. of grid_pts per rec = 3070
443
Max. records in memory = 13 Max. recs in file = 903273
446
Memory utilization after 1st SCF pass:
447
Heap Space remaining (MW): 104.43 104432977
448
Stack Space remaining (MW): 104.86 104856979
450
convergence iter energy DeltaE RMS-Dens Diis-err time
451
---------------- ----- ----------------- --------- --------- --------- ------
452
d= 0,ls=0.0,diis 1 -95.6152277238 -1.29D+02 4.39D-03 4.95D-02 3.5
454
d= 0,ls=0.0,diis 2 -95.6396661735 -2.44D-02 7.78D-04 1.86D-03 4.5
456
d= 0,ls=0.0,diis 3 -95.6414286306 -1.76D-03 7.09D-04 1.44D-03 5.5
458
d= 0,ls=0.0,diis 4 -95.6419161034 -4.87D-04 1.62D-04 6.87D-05 6.5
460
d= 0,ls=0.0,diis 5 -95.6420334555 -1.17D-04 1.44D-04 3.35D-05 7.5
462
d= 0,ls=0.0,diis 6 -95.6420547340 -2.13D-05 4.64D-05 3.44D-06 8.5
464
d= 0,ls=0.0,diis 7 -95.6420575458 -2.81D-06 2.54D-05 2.61D-07 9.5
466
d= 0,ls=0.0,diis 8 -95.6420578719 -3.26D-07 7.60D-06 1.94D-08 10.5
470
Total DFT energy = -95.642057871916
471
One electron energy = -194.073968812186
472
Coulomb energy = 78.956280776399
473
Exchange-Corr. energy = -13.983926641821
474
Nuclear repulsion energy = 33.459556805692
476
Numeric. integr. density = 18.000000161341
478
Total iterative time = 8.0s
482
DFT Final Alpha Molecular Orbital Analysis
483
------------------------------------------
485
Vector 1 Occ=1.000000D+00 E=-1.480961D+01
486
MO Center= -9.5D-02, 1.4D+00, 4.3D-06, r^2= 2.0D-02
487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
488
----- ------------ --------------- ----- ------------ ---------------
491
Vector 2 Occ=1.000000D+00 E=-1.055788D+01
492
MO Center= -1.9D-02, -1.2D+00, -2.2D-05, r^2= 2.8D-02
493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
494
----- ------------ --------------- ----- ------------ ---------------
497
Vector 3 Occ=1.000000D+00 E=-9.614260D-01
498
MO Center= 1.2D-01, 1.2D+00, 1.0D-04, r^2= 7.5D-01
499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
500
----- ------------ --------------- ----- ------------ ---------------
501
25 -0.511144 2 N s 21 -0.446080 2 N s
502
20 0.205025 2 N s 47 -0.155925 7 H s
504
Vector 4 Occ=1.000000D+00 E=-7.950376D-01
505
MO Center= -6.0D-03, -1.1D+00, -7.2D-05, r^2= 1.3D+00
506
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
507
----- ------------ --------------- ----- ------------ ---------------
508
6 -0.398399 1 C s 2 -0.381482 1 C s
511
Vector 5 Occ=1.000000D+00 E=-5.445066D-01
512
MO Center= 6.1D-02, 7.2D-01, -2.9D-05, r^2= 1.9D+00
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
----- ------------ --------------- ----- ------------ ---------------
515
23 0.368067 2 N py 22 0.278955 2 N px
516
45 -0.222912 6 H s 27 0.198367 2 N py
517
47 0.194775 7 H s 4 -0.187835 1 C py
520
Vector 6 Occ=1.000000D+00 E=-4.904521D-01
521
MO Center= 2.2D-01, -1.3D+00, 1.1D-02, r^2= 1.3D+00
522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
523
----- ------------ --------------- ----- ------------ ---------------
524
5 -0.455640 1 C pz 39 -0.237986 3 H s
525
41 0.237788 4 H s 9 -0.221415 1 C pz
526
42 0.162641 4 H s 40 -0.162481 3 H s
528
Vector 7 Occ=1.000000D+00 E=-4.892520D-01
529
MO Center= -2.8D-01, -1.3D+00, -1.0D-02, r^2= 1.3D+00
530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
531
----- ------------ --------------- ----- ------------ ---------------
532
3 -0.450757 1 C px 43 0.280230 5 H s
533
7 -0.225976 1 C px 44 0.181430 5 H s
535
Vector 8 Occ=1.000000D+00 E=-4.416795D-01
536
MO Center= -1.3D-01, 1.2D+00, -7.3D-04, r^2= 1.6D+00
537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
538
----- ------------ --------------- ----- ------------ ---------------
539
22 0.443744 2 N px 25 -0.353694 2 N s
540
26 0.250343 2 N px 23 -0.238436 2 N py
541
21 -0.198204 2 N s 47 0.179491 7 H s
542
48 0.165149 7 H s 4 0.154269 1 C py
545
Vector 9 Occ=1.000000D+00 E=-3.931840D-01
546
MO Center= -7.5D-02, 1.4D+00, 3.8D-04, r^2= 9.0D-01
547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
548
----- ------------ --------------- ----- ------------ ---------------
549
24 0.653044 2 N pz 28 0.449702 2 N pz
551
Vector 10 Occ=1.000000D+00 E=-2.941878D-01
552
MO Center= -4.4D-02, -2.1D-01, 1.1D-04, r^2= 2.6D+00
553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
554
----- ------------ --------------- ----- ------------ ---------------
555
4 0.482645 1 C py 23 0.428314 2 N py
556
8 0.381078 1 C py 27 0.340240 2 N py
559
Vector 11 Occ=0.000000D+00 E= 3.270134D-02
560
MO Center= 7.8D-01, -5.0D-01, 4.8D-03, r^2= 8.0D+00
561
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
562
----- ------------ --------------- ----- ------------ ---------------
563
10 -2.024294 1 C s 12 -0.500503 1 C py
564
29 0.473190 2 N s 31 -0.464144 2 N py
565
46 0.393955 6 H s 42 0.281550 4 H s
566
40 0.279815 3 H s 6 0.238210 1 C s
567
11 -0.225528 1 C px 44 0.162049 5 H s
569
Vector 12 Occ=0.000000D+00 E= 6.301151D-02
570
MO Center= -6.2D-01, -1.6D+00, 1.3D-03, r^2= 9.0D+00
571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
572
----- ------------ --------------- ----- ------------ ---------------
573
11 0.985937 1 C px 12 0.652747 1 C py
574
44 0.354722 5 H s 10 -0.327148 1 C s
575
29 -0.205646 2 N s 8 -0.171873 1 C py
577
Vector 13 Occ=0.000000D+00 E= 6.746848D-02
578
MO Center= -1.4D-01, -1.3D+00, -1.1D-02, r^2= 9.5D+00
579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
580
----- ------------ --------------- ----- ------------ ---------------
581
13 -1.255128 1 C pz 40 0.263172 3 H s
582
42 -0.248500 4 H s 9 0.167584 1 C pz
584
Vector 14 Occ=0.000000D+00 E= 7.172175D-02
585
MO Center= 1.7D-01, -1.7D+00, 4.7D-03, r^2= 1.1D+01
586
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
587
----- ------------ --------------- ----- ------------ ---------------
588
12 1.416527 1 C py 29 -0.810553 2 N s
589
11 -0.715138 1 C px 31 0.617749 2 N py
590
10 0.602842 1 C s 8 -0.184873 1 C py
593
Vector 15 Occ=0.000000D+00 E= 1.163479D-01
594
MO Center= 4.2D-01, 1.0D+00, -9.6D-06, r^2= 9.4D+00
595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
596
----- ------------ --------------- ----- ------------ ---------------
597
29 -1.738867 2 N s 10 0.990777 1 C s
598
12 0.977539 1 C py 30 -0.933006 2 N px
599
25 0.601157 2 N s 11 0.420177 1 C px
600
6 -0.331941 1 C s 46 -0.301505 6 H s
601
48 0.256890 7 H s 31 -0.217967 2 N py
603
Vector 16 Occ=0.000000D+00 E= 1.482811D-01
604
MO Center= -6.8D-01, 1.8D+00, -1.1D-03, r^2= 7.3D+00
605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
606
----- ------------ --------------- ----- ------------ ---------------
607
30 -1.123118 2 N px 31 1.060215 2 N py
608
46 0.520819 6 H s 11 0.505492 1 C px
609
10 0.492321 1 C s 25 -0.379876 2 N s
610
29 -0.310959 2 N s 26 0.308465 2 N px
611
6 0.210237 1 C s 48 0.209429 7 H s
613
Vector 17 Occ=0.000000D+00 E= 1.553313D-01
614
MO Center= -7.9D-02, 1.3D+00, 1.6D-03, r^2= 8.1D+00
615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
616
----- ------------ --------------- ----- ------------ ---------------
617
32 -1.378532 2 N pz 13 0.598450 1 C pz
618
28 0.446366 2 N pz 24 0.216389 2 N pz
620
Vector 18 Occ=0.000000D+00 E= 2.005429D-01
621
MO Center= -1.3D-01, 1.0D+00, 3.8D-03, r^2= 7.4D+00
622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
623
----- ------------ --------------- ----- ------------ ---------------
624
29 2.545502 2 N s 10 -1.891762 1 C s
625
31 -1.768755 2 N py 12 -1.246622 1 C py
626
25 -1.171348 2 N s 48 1.034231 7 H s
627
46 -0.622878 6 H s 30 -0.618913 2 N px
628
6 0.501577 1 C s 26 -0.259199 2 N px
630
Vector 19 Occ=0.000000D+00 E= 2.273287D-01
631
MO Center= -2.8D-01, -1.3D+00, 2.5D-02, r^2= 3.7D+00
632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
633
----- ------------ --------------- ----- ------------ ---------------
634
44 1.956495 5 H s 7 1.520226 1 C px
635
40 -1.156648 3 H s 42 -0.945420 4 H s
636
29 -0.881663 2 N s 10 0.495386 1 C s
637
11 0.448859 1 C px 48 0.442240 7 H s
638
31 0.415965 2 N py 30 -0.408421 2 N px
640
Vector 20 Occ=0.000000D+00 E= 2.286249D-01
641
MO Center= 2.5D-01, -1.3D+00, -2.9D-02, r^2= 3.6D+00
642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
643
----- ------------ --------------- ----- ------------ ---------------
644
42 -1.837859 4 H s 40 1.686972 3 H s
645
9 -1.518286 1 C pz 13 -0.496611 1 C pz
646
32 0.344060 2 N pz 5 -0.298360 1 C pz
649
Vector 21 Occ=0.000000D+00 E= 2.786716D-01
650
MO Center= 5.3D-01, 7.9D-01, 1.3D-02, r^2= 5.2D+00
651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
652
----- ------------ --------------- ----- ------------ ---------------
653
29 3.073508 2 N s 48 -2.551181 7 H s
654
31 -1.142970 2 N py 6 1.060778 1 C s
655
46 -0.859910 6 H s 26 0.842363 2 N px
656
40 -0.772295 3 H s 30 0.734367 2 N px
657
10 -0.712406 1 C s 42 -0.677130 4 H s
659
Vector 22 Occ=0.000000D+00 E= 2.896467D-01
660
MO Center= -1.3D-01, -8.6D-01, -1.4D-02, r^2= 6.5D+00
661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
662
----- ------------ --------------- ----- ------------ ---------------
663
29 -3.499314 2 N s 10 3.299794 1 C s
664
6 2.094362 1 C s 44 -1.764032 5 H s
665
42 -1.586628 4 H s 40 -1.556215 3 H s
666
12 1.341545 1 C py 31 1.158315 2 N py
667
48 0.998008 7 H s 46 0.757269 6 H s
669
Vector 23 Occ=0.000000D+00 E= 3.560502D-01
670
MO Center= -1.4D-01, -2.6D-01, 1.7D-03, r^2= 3.6D+00
671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
672
----- ------------ --------------- ----- ------------ ---------------
673
46 -3.446931 6 H s 6 1.879860 1 C s
674
8 1.139086 1 C py 25 1.115008 2 N s
675
27 -0.990511 2 N py 29 0.924677 2 N s
676
44 -0.627097 5 H s 40 -0.471171 3 H s
677
42 -0.458061 4 H s 10 0.421348 1 C s
679
Vector 24 Occ=0.000000D+00 E= 6.550747D-01
680
MO Center= 6.9D-02, -1.0D+00, 1.0D-02, r^2= 3.2D+00
681
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
682
----- ------------ --------------- ----- ------------ ---------------
683
7 -1.549607 1 C px 3 0.900744 1 C px
684
11 0.526550 1 C px 8 -0.343411 1 C py
685
43 -0.331020 5 H s 46 0.249976 6 H s
686
26 -0.234683 2 N px 4 0.198725 1 C py
687
25 -0.192522 2 N s 48 -0.175863 7 H s
690
DFT Final Beta Molecular Orbital Analysis
691
-----------------------------------------
693
Vector 1 Occ=1.000000D+00 E=-1.479052D+01
694
MO Center= -9.5D-02, 1.4D+00, 4.3D-06, r^2= 2.0D-02
695
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
696
----- ------------ --------------- ----- ------------ ---------------
699
Vector 2 Occ=1.000000D+00 E=-1.055199D+01
700
MO Center= -1.9D-02, -1.2D+00, -2.2D-05, r^2= 2.8D-02
701
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
702
----- ------------ --------------- ----- ------------ ---------------
705
Vector 3 Occ=1.000000D+00 E=-8.715375D-01
706
MO Center= 1.6D-01, 1.1D+00, 1.1D-04, r^2= 1.1D+00
707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
708
----- ------------ --------------- ----- ------------ ---------------
709
25 0.435555 2 N s 21 0.393227 2 N s
710
20 -0.186402 2 N s 47 0.182926 7 H s
712
Vector 4 Occ=1.000000D+00 E=-7.661056D-01
713
MO Center= 1.5D-02, -1.0D+00, -1.7D-04, r^2= 1.7D+00
714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
715
----- ------------ --------------- ----- ------------ ---------------
716
6 -0.366798 1 C s 2 -0.348492 1 C s
717
1 0.186780 1 C s 25 0.152211 2 N s
719
Vector 5 Occ=1.000000D+00 E=-4.955247D-01
720
MO Center= 7.8D-02, 4.8D-01, -4.9D-03, r^2= 2.2D+00
721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
722
----- ------------ --------------- ----- ------------ ---------------
723
22 0.306846 2 N px 46 -0.235218 6 H s
724
45 -0.226967 6 H s 23 0.222310 2 N py
725
47 0.215871 7 H s 3 0.168632 1 C px
726
48 0.165287 7 H s 26 0.159736 2 N px
728
Vector 6 Occ=1.000000D+00 E=-4.790088D-01
729
MO Center= 2.4D-01, -1.3D+00, 2.7D-02, r^2= 1.2D+00
730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
731
----- ------------ --------------- ----- ------------ ---------------
732
5 -0.438079 1 C pz 39 -0.250086 3 H s
733
41 0.241259 4 H s 9 -0.213306 1 C pz
734
40 -0.182788 3 H s 42 0.176839 4 H s
736
Vector 7 Occ=1.000000D+00 E=-4.756230D-01
737
MO Center= -3.0D-01, -1.0D+00, -2.2D-02, r^2= 1.8D+00
738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
739
----- ------------ --------------- ----- ------------ ---------------
740
3 -0.404511 1 C px 43 0.284463 5 H s
741
7 -0.201799 1 C px 44 0.200560 5 H s
743
Vector 8 Occ=1.000000D+00 E=-3.716141D-01
744
MO Center= -1.7D-01, 1.0D+00, -6.3D-05, r^2= 1.9D+00
745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
746
----- ------------ --------------- ----- ------------ ---------------
747
25 0.426289 2 N s 22 -0.351983 2 N px
748
26 -0.222494 2 N px 23 0.221214 2 N py
749
21 0.220054 2 N s 46 -0.211494 6 H s
750
4 -0.188550 1 C py 45 -0.173833 6 H s
753
Vector 9 Occ=0.000000D+00 E=-6.234196D-02
754
MO Center= -8.7D-02, 1.4D+00, -4.8D-03, r^2= 2.1D+00
755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
756
----- ------------ --------------- ----- ------------ ---------------
757
24 0.457657 2 N pz 32 0.416868 2 N pz
760
Vector 10 Occ=0.000000D+00 E=-6.062868D-02
761
MO Center= -3.6D-02, -9.4D-02, 4.4D-03, r^2= 4.0D+00
762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
763
----- ------------ --------------- ----- ------------ ---------------
764
8 -0.391499 1 C py 23 -0.389598 2 N py
765
4 -0.377028 1 C py 12 -0.352251 1 C py
766
27 -0.341829 2 N py 6 -0.285604 1 C s
767
31 -0.240795 2 N py 25 0.172093 2 N s
769
Vector 11 Occ=0.000000D+00 E= 2.870113D-02
770
MO Center= 5.1D-01, -6.8D-01, 9.0D-04, r^2= 8.7D+00
771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
772
----- ------------ --------------- ----- ------------ ---------------
773
10 1.799144 1 C s 46 -0.444673 6 H s
774
31 0.331636 2 N py 42 -0.260718 4 H s
775
40 -0.258691 3 H s 6 -0.225746 1 C s
776
44 -0.207937 5 H s 12 0.197014 1 C py
779
Vector 12 Occ=0.000000D+00 E= 6.349696D-02
780
MO Center= -2.7D-01, -1.4D+00, 8.2D-03, r^2= 9.4D+00
781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
782
----- ------------ --------------- ----- ------------ ---------------
783
11 -0.974465 1 C px 12 -0.752033 1 C py
784
44 -0.353234 5 H s 8 0.217717 1 C py
785
29 0.205645 2 N s 31 -0.172162 2 N py
787
Vector 13 Occ=0.000000D+00 E= 7.084237D-02
788
MO Center= -1.3D-01, -1.3D+00, -1.6D-02, r^2= 9.6D+00
789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
790
----- ------------ --------------- ----- ------------ ---------------
791
13 1.297039 1 C pz 40 -0.266426 3 H s
792
42 0.244631 4 H s 32 -0.201705 2 N pz
795
Vector 14 Occ=0.000000D+00 E= 7.200007D-02
796
MO Center= 1.2D-01, -1.4D+00, 9.0D-03, r^2= 1.0D+01
797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
798
----- ------------ --------------- ----- ------------ ---------------
799
12 -1.226383 1 C py 11 0.785503 1 C px
800
10 -0.465146 1 C s 29 0.441468 2 N s
801
31 -0.418384 2 N py 8 0.257519 1 C py
802
27 0.239164 2 N py 46 0.221725 6 H s
803
30 -0.186236 2 N px 4 0.169045 1 C py
805
Vector 15 Occ=0.000000D+00 E= 1.065885D-01
806
MO Center= 3.2D-01, 1.0D+00, -9.5D-04, r^2= 9.5D+00
807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
808
----- ------------ --------------- ----- ------------ ---------------
809
29 -1.966475 2 N s 10 1.192210 1 C s
810
12 1.038957 1 C py 30 -0.843069 2 N px
811
25 0.584951 2 N s 48 0.442955 7 H s
812
11 0.344710 1 C px 6 -0.327879 1 C s
813
46 -0.303609 6 H s 31 -0.247298 2 N py
815
Vector 16 Occ=0.000000D+00 E= 1.471402D-01
816
MO Center= -6.0D-01, 1.7D+00, -1.0D-03, r^2= 7.6D+00
817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
818
----- ------------ --------------- ----- ------------ ---------------
819
30 1.258315 2 N px 31 -1.157735 2 N py
820
29 0.823178 2 N s 10 -0.747391 1 C s
821
46 -0.568385 6 H s 11 -0.529758 1 C px
822
12 -0.386043 1 C py 48 -0.350486 7 H s
823
25 0.314987 2 N s 26 -0.312982 2 N px
825
Vector 17 Occ=0.000000D+00 E= 1.610263D-01
826
MO Center= -9.3D-02, 1.4D+00, 1.2D-03, r^2= 6.7D+00
827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
828
----- ------------ --------------- ----- ------------ ---------------
829
32 -1.345444 2 N pz 28 0.658734 2 N pz
830
13 0.539971 1 C pz 24 0.353664 2 N pz
832
Vector 18 Occ=0.000000D+00 E= 1.935564D-01
833
MO Center= -3.8D-01, 6.7D-01, -6.3D-04, r^2= 8.6D+00
834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
835
----- ------------ --------------- ----- ------------ ---------------
836
29 -3.711911 2 N s 10 2.465064 1 C s
837
31 2.142687 2 N py 12 1.608959 1 C py
838
25 1.013538 2 N s 46 0.991196 6 H s
839
6 -0.576237 1 C s 30 0.402170 2 N px
840
48 -0.255219 7 H s 11 -0.195850 1 C px
842
Vector 19 Occ=0.000000D+00 E= 2.318572D-01
843
MO Center= -1.8D-01, -1.1D+00, 7.9D-02, r^2= 4.0D+00
844
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
845
----- ------------ --------------- ----- ------------ ---------------
846
44 -1.864530 5 H s 7 -1.505181 1 C px
847
40 1.320895 3 H s 48 -0.885158 7 H s
848
29 0.866373 2 N s 42 0.816784 4 H s
849
30 0.512326 2 N px 11 -0.431065 1 C px
850
10 -0.397093 1 C s 9 -0.286930 1 C pz
852
Vector 20 Occ=0.000000D+00 E= 2.343534D-01
853
MO Center= 2.5D-01, -1.3D+00, -7.9D-02, r^2= 3.3D+00
854
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
855
----- ------------ --------------- ----- ------------ ---------------
856
42 -1.931222 4 H s 40 1.602066 3 H s
857
9 -1.542879 1 C pz 13 -0.440705 1 C pz
858
7 0.299927 1 C px 44 0.291314 5 H s
859
5 -0.288074 1 C pz 32 0.245390 2 N pz
861
Vector 21 Occ=0.000000D+00 E= 2.684559D-01
862
MO Center= 5.8D-01, 1.2D+00, -3.1D-03, r^2= 4.2D+00
863
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
864
----- ------------ --------------- ----- ------------ ---------------
865
29 3.310779 2 N s 48 -2.866488 7 H s
866
10 -1.393091 1 C s 31 -1.036575 2 N py
867
26 1.004734 2 N px 46 -0.932109 6 H s
868
25 0.787587 2 N s 12 -0.766575 1 C py
869
30 0.731885 2 N px 44 0.665708 5 H s
871
Vector 22 Occ=0.000000D+00 E= 2.933114D-01
872
MO Center= -4.2D-02, -1.2D+00, 1.3D-03, r^2= 5.7D+00
873
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
874
----- ------------ --------------- ----- ------------ ---------------
875
10 2.768740 1 C s 6 2.528820 1 C s
876
29 -1.901417 2 N s 44 -1.824063 5 H s
877
40 -1.773033 3 H s 42 -1.767378 4 H s
878
12 0.941612 1 C py 8 -0.651360 1 C py
879
31 0.596273 2 N py 25 0.424894 2 N s
881
Vector 23 Occ=0.000000D+00 E= 3.970902D-01
882
MO Center= -1.4D-01, -2.3D-01, 1.3D-03, r^2= 3.8D+00
883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
884
----- ------------ --------------- ----- ------------ ---------------
885
46 3.583020 6 H s 6 -1.766129 1 C s
886
8 -1.336124 1 C py 25 -1.201454 2 N s
887
27 1.142661 2 N py 29 -0.858934 2 N s
888
44 0.498248 5 H s 12 0.391983 1 C py
889
10 -0.344796 1 C s 40 0.336455 3 H s
891
Vector 24 Occ=0.000000D+00 E= 6.673925D-01
892
MO Center= 8.7D-02, -1.0D+00, 1.0D-02, r^2= 3.2D+00
893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
894
----- ------------ --------------- ----- ------------ ---------------
895
7 1.538747 1 C px 3 -0.903963 1 C px
896
11 -0.546109 1 C px 43 0.343552 5 H s
897
26 0.221937 2 N px 41 -0.191924 4 H s
898
48 0.190606 7 H s 29 -0.185674 2 N s
899
39 -0.170590 3 H s 8 0.164588 1 C py
902
alpha - beta orbital overlaps
903
-----------------------------
906
alpha 1 2 3 4 5 6 7 8 9 10
907
beta 1 2 3 4 5 6 7 8 9 10
908
overlap 1.000 1.000 0.989 0.991 0.933 0.997 0.944 0.972 0.932 0.964
911
alpha 11 12 13 14 15 16 17 18 19 20
912
beta 11 12 13 14 15 16 17 18 19 20
913
overlap 0.987 0.984 0.984 0.976 0.985 0.987 0.944 0.956 0.977 0.994
916
alpha 21 22 23 24 25 26 27 28 29 30
917
beta 21 22 23 24 25 26 28 27 29 30
918
overlap 0.881 0.916 0.988 0.996 0.998 0.992 0.991 0.969 0.859 0.786
921
alpha 31 32 33 34 35 36 37 38 39 40
922
beta 31 32 33 34 35 36 37 38 40 39
923
overlap 0.995 0.950 0.967 0.981 0.985 0.997 0.998 0.999 0.995 0.996
926
alpha 41 42 43 44 45 46 47 48
927
beta 41 42 43 44 45 46 47 48
928
overlap 0.997 0.998 0.988 1.000 0.989 0.999 1.000 1.000
930
--------------------------
931
Expectation value of S2:
932
--------------------------
933
<S2> = 2.0169 (Exact = 2.0000)
938
x = -0.04692750 y = 0.15898261 z = -0.00000619
940
moments of inertia (a.u.)
942
196.999893711015 0.000000000000 0.000000000002
943
0.000000000000 15.498308646263 0.000000000000
944
0.000000000002 0.000000000000 200.538767859806
946
Multipole analysis of the density
947
---------------------------------
949
L x y z total alpha beta nuclear
950
- - - - ----- ----- ---- -------
951
0 0 0 0 0.000000 -10.000000 -8.000000 18.000000
953
1 1 0 0 0.617704 0.451553 0.166151 0.000000
954
1 0 1 0 -0.443965 -1.574826 1.130861 0.000000
955
1 0 0 1 0.000131 -0.000040 0.000171 0.000000
957
2 2 0 0 -10.555700 -10.298959 -9.540833 9.284092
958
2 1 1 0 2.239491 0.206973 -0.531153 2.563672
959
2 1 0 1 0.001389 0.000493 0.000886 0.000010
960
2 0 2 0 -12.897129 -69.995157 -54.369877 111.467905
961
2 0 1 1 -0.000706 0.000089 -0.000062 -0.000733
962
2 0 0 2 -10.962783 -9.515677 -7.380395 5.933289
965
Parallel integral file used 16 records with 0 large values
968
Task times cpu: 8.2s wall: 8.6s
975
Summary of allocated global arrays
976
-----------------------------------
977
No active global arrays
981
GA Statistics for process 0
982
------------------------------
984
create destroy get put acc scatter gather read&inc
985
calls: 260 260 1.08e+04 715 5624 0 0 0
986
number of processes/call 1.59e+00 1.63e+00 1.51e+00 0.00e+00 0.00e+00
987
bytes total: 1.52e+07 3.13e+06 6.65e+06 0.00e+00 0.00e+00 0.00e+00
988
bytes remote: 7.19e+06 7.01e+05 3.72e+06 0.00e+00 0.00e+00 0.00e+00
989
Max memory consumed for GA by this process: 727776 bytes
991
MA_summarize_allocated_blocks: starting scan ...
992
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
995
allocation statistics:
998
current number of blocks 0 0
999
maximum number of blocks 23 48
1000
current total bytes 0 0
1001
maximum total bytes 3396992 22513680
1002
maximum total K-bytes 3397 22514
1003
maximum total M-bytes 4 23
1008
Please cite the following reference when publishing
1009
results obtained with NWChem:
1011
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1012
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1013
E. Apra, T.L. Windus, W.A. de Jong
1014
"NWChem: a comprehensive and scalable open-source
1015
solution for large scale molecular simulations"
1016
Comput. Phys. Commun. 181, 1477 (2010)
1017
doi:10.1016/j.cpc.2010.04.018
1019
AUTHORS & CONTRIBUTORS
1020
----------------------
1021
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1022
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1023
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
1024
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
1025
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
1026
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
1027
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1028
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1029
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1030
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1031
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1032
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
1033
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
1035
Total times cpu: 8.2s wall: 10.4s