1
All connections between all procs tested: SUCCESS
2
argument 1 = cosmo_h2cco2mg_ecp.nw
6
============================== echo of input deck ==============================
13
mg 0.00000000 0.00000000 -1.54656110
14
o 0.00000000 -1.11909860 -0.09529177
15
o 0.00000000 1.11909860 -0.09529177
16
c 0.00000000 0.00000000 0.66838924
17
c 0.00000000 0.00000000 1.99717688
18
h 0.00000000 -0.92756722 2.53578926
19
h 0.00000000 0.92756722 2.53578926
25
mg library "stuttgart rlc ecp"
26
o library "stuttgart rlc ecp"
30
mg library "stuttgart rlc ecp"
31
o library "stuttgart rlc ecp"
44
================================================================================
51
Northwest Computational Chemistry Package (NWChem) 6.1.1
52
--------------------------------------------------------
55
Environmental Molecular Sciences Laboratory
56
Pacific Northwest National Laboratory
59
Copyright (c) 1994-2012
60
Pacific Northwest National Laboratory
61
Battelle Memorial Institute
63
NWChem is an open-source computational chemistry package
64
distributed under the terms of the
65
Educational Community License (ECL) 2.0
66
A copy of the license is included with this distribution
67
in the LICENSE.TXT file
72
This software and its documentation were developed at the
73
EMSL at Pacific Northwest National Laboratory, a multiprogram
74
national laboratory, operated for the U.S. Department of Energy
75
by Battelle under Contract Number DE-AC05-76RL01830. Support
76
for this work was provided by the Department of Energy Office
77
of Biological and Environmental Research, Office of Basic
78
Energy Sciences, and the Office of Advanced Scientific Computing.
85
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
86
date = Tue Mar 19 13:49:25 2013
88
compiled = Tue_Mar_19_13:27:07_2013
89
source = /home/d3y133/nwchem-releases/nwchem-6.3
91
nwchem revision = 23849
93
input = cosmo_h2cco2mg_ecp.nw
94
prefix = h2cco2mg_dat.
95
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.db
105
heap = 13107201 doubles = 100.0 Mbytes
106
stack = 13107201 doubles = 100.0 Mbytes
107
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
108
total = 52428802 doubles = 400.0 Mbytes
113
Directory information
114
---------------------
116
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
117
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
127
Scaling coordinates for geometry "geometry" by 1.889725989
128
(inverse scale = 0.529177249)
130
Turning off AUTOSYM since
131
SYMMETRY directive was detected!
139
Geometry "geometry" -> ""
140
-------------------------
142
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
145
---- ---------------- ---------- -------------- -------------- --------------
146
1 mg 12.0000 0.00000000 0.00000000 -1.56993190
147
2 o 8.0000 0.00000000 -1.11909860 -0.11866257
148
3 o 8.0000 0.00000000 1.11909860 -0.11866257
149
4 c 6.0000 0.00000000 0.00000000 0.64501844
150
5 c 6.0000 0.00000000 0.00000000 1.97380608
151
6 h 1.0000 0.00000000 -0.92756722 2.51241846
152
7 h 1.0000 0.00000000 0.92756722 2.51241846
163
Effective nuclear repulsion energy (a.u.) 189.8004546191
165
Nuclear Dipole moment (a.u.)
166
----------------------------
168
---------------- ---------------- ----------------
169
0.0000000000 0.0000000000 0.0000000000
176
Units are Angstrom for bonds and degrees for angles
178
Type Name I J K L M Value
179
----------- -------- ----- ----- ----- ----- ----- ----------
180
1 Stretch 1 2 1.83264
181
2 Stretch 1 3 1.83264
182
3 Stretch 1 4 2.21495
183
4 Stretch 2 4 1.35484
184
5 Stretch 3 4 1.35484
185
6 Stretch 4 5 1.32879
186
7 Stretch 5 6 1.07261
187
8 Stretch 5 7 1.07261
188
9 Bend 1 2 4 86.67348
189
10 Bend 1 3 4 86.67348
190
11 Bend 1 4 2 55.69009
191
12 Bend 1 4 3 55.69009
192
13 Bend 2 1 3 75.27286
193
14 Bend 2 1 4 37.63643
194
15 Bend 2 4 3 111.38018
195
16 Bend 2 4 5 124.30991
196
17 Bend 3 1 4 37.63643
197
18 Bend 3 4 5 124.30991
198
19 Bend 4 5 6 120.14254
199
20 Bend 4 5 7 120.14254
200
21 Bend 6 5 7 119.71492
201
22 Torsion 1 2 4 3 0.00000
202
23 Torsion 1 2 4 5 180.00000
203
24 Torsion 1 3 4 2 0.00000
204
25 Torsion 1 3 4 5 180.00000
205
26 Torsion 2 1 3 4 0.00000
206
27 Torsion 2 1 4 3 180.00000
207
28 Torsion 2 1 5 6 0.00000
208
29 Torsion 2 1 5 7 180.00000
209
30 Torsion 2 4 1 3 180.00000
210
31 Torsion 2 4 5 6 0.00000
211
32 Torsion 2 4 5 7 180.00000
212
33 Torsion 3 1 2 4 0.00000
213
34 Torsion 3 1 5 6 180.00000
214
35 Torsion 3 1 5 7 0.00000
215
36 Torsion 3 4 5 6 180.00000
216
37 Torsion 3 4 5 7 0.00000
217
38 Torsion 1 4 6 5 180.00000
218
39 Torsion 1 4 7 5 180.00000
225
mg 0.00000000 0.00000000 -1.56993190
226
o 0.00000000 -1.11909860 -0.11866257
227
o 0.00000000 1.11909860 -0.11866257
228
c 0.00000000 0.00000000 0.64501844
229
c 0.00000000 0.00000000 1.97380608
230
h 0.00000000 -0.92756722 2.51241846
231
h 0.00000000 0.92756722 2.51241846
233
==============================================================================
234
internuclear distances
235
------------------------------------------------------------------------------
236
center one | center two | atomic units | angstroms
237
------------------------------------------------------------------------------
238
2 o | 1 mg | 3.46318 | 1.83264
239
3 o | 1 mg | 3.46318 | 1.83264
240
4 c | 1 mg | 4.18565 | 2.21495
241
4 c | 2 o | 2.56028 | 1.35484
242
4 c | 3 o | 2.56028 | 1.35484
243
5 c | 4 c | 2.51104 | 1.32879
244
6 h | 5 c | 2.02693 | 1.07261
245
7 h | 5 c | 2.02693 | 1.07261
246
------------------------------------------------------------------------------
247
number of included internuclear distances: 8
248
==============================================================================
252
==============================================================================
254
------------------------------------------------------------------------------
255
center 1 | center 2 | center 3 | degrees
256
------------------------------------------------------------------------------
257
2 o | 1 mg | 3 o | 75.27
258
1 mg | 2 o | 4 c | 86.67
259
1 mg | 3 o | 4 c | 86.67
260
1 mg | 2 o | 4 c | 86.67
261
1 mg | 3 o | 4 c | 86.67
262
4 c | 2 o | 1 mg | 86.67
263
4 c | 3 o | 1 mg | 86.67
264
1 mg | 4 c | 5 c | 180.00
265
2 o | 4 c | 3 o | 111.38
266
2 o | 4 c | 5 c | 124.31
267
3 o | 4 c | 5 c | 124.31
268
4 c | 5 c | 6 h | 120.14
269
4 c | 5 c | 7 h | 120.14
270
6 h | 5 c | 7 h | 119.71
271
------------------------------------------------------------------------------
272
number of included internuclear angles: 14
273
==============================================================================
277
library name resolved from: environment
278
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
280
Basis "ao basis" -> "" (cartesian)
284
Exponent Coefficients
285
-------------- ---------------------------------------------------------
286
1 S 1.87311370E+01 0.033495
287
1 S 2.82539370E+00 0.234727
288
1 S 6.40121700E-01 0.813757
290
2 S 1.61277800E-01 1.000000
294
Exponent Coefficients
295
-------------- ---------------------------------------------------------
296
1 S 3.04752490E+03 0.001835
297
1 S 4.57369510E+02 0.014037
298
1 S 1.03948690E+02 0.068843
299
1 S 2.92101550E+01 0.232184
300
1 S 9.28666300E+00 0.467941
301
1 S 3.16392700E+00 0.362312
303
2 S 7.86827240E+00 -0.119332
304
2 S 1.88128850E+00 -0.160854
305
2 S 5.44249300E-01 1.143456
307
3 P 7.86827240E+00 0.068999
308
3 P 1.88128850E+00 0.316424
309
3 P 5.44249300E-01 0.744308
311
4 S 1.68714400E-01 1.000000
313
5 P 1.68714400E-01 1.000000
315
6 D 8.00000000E-01 1.000000
319
Exponent Coefficients
320
-------------- ---------------------------------------------------------
321
1 S 2.42571930E+00 0.026764
322
1 S 8.22625000E-01 -0.223880
323
1 S 1.07749000E-01 0.620464
325
2 S 3.94850000E-02 1.000000
327
3 P 7.69047000E-01 -0.036648
328
3 P 1.88675000E-01 0.243145
329
3 P 7.51010000E-02 0.554784
331
4 P 2.94970000E-02 1.000000
335
Exponent Coefficients
336
-------------- ---------------------------------------------------------
337
1 S 4.71055180E+01 -0.014408
338
1 S 5.91134600E+00 0.129568
339
1 S 9.76483000E-01 -0.563118
341
2 S 2.96070000E-01 1.000000
343
3 P 1.66922190E+01 0.044856
344
3 P 3.90070200E+00 0.222613
345
3 P 1.07825300E+00 0.500188
347
4 P 2.84189000E-01 1.000000
349
5 P 7.02000000E-02 1.000000
353
Summary of "ao basis" -> "" (cartesian)
354
------------------------------------------------------------------------------
355
Tag Description Shells Functions and Types
356
---------------- ------------------------------ ------ ---------------------
359
mg stuttgart rlc ecp 4 8 2s2p
360
o stuttgart rlc ecp 5 11 2s3p
363
library name resolved from: environment
364
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
367
**** WARNING Zero Coefficient **** on atom " mg"
368
angular momentum value:-1 standard basis set name: "stuttgart rlc ecp"
369
input line that generated warning:
370
1567: 2 1.000000000 0.000000000
372
Local ECP potential is zero and ignored
375
**** WARNING Zero Coefficient **** on atom " o"
376
angular momentum value:-1 standard basis set name: "stuttgart rlc ecp"
377
input line that generated warning:
378
1519: 2 1.000000000 0.000000000
380
Local ECP potential is zero and ignored
382
ECP "ecp basis" -> "" (cartesian)
384
mg (Magnesium) Replaces 10 electrons
385
---------------------------------------
386
R-exponent Exponent Coefficients
387
------------ ---------------------------------------------------------
388
1 U-s 2.00 1.732000 14.676000
390
2 U-p 2.00 1.115000 5.175700
392
3 U-d 2.00 1.203000 -1.816000
394
o (Oxygen) Replaces 2 electrons
395
-----------------------------------
396
R-exponent Exponent Coefficients
397
------------ ---------------------------------------------------------
398
1 U-s 2.00 10.445670 50.771069
400
2 U-p 2.00 18.045174 -4.903551
402
3 U-d 2.00 8.164798 -3.312124
408
dielectric constant -eps- = 78.40
409
charge screening approach = 1
410
screen = (eps-1)/(eps ) = 0.98724
411
-lineq- algorithm = 1
414
-bem- from -octahedral-
415
solvent radius (ang.) = 0.500
426
solvent accessible surface
427
--------------------------
429
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
430
1 0.00000000 0.00000000 -2.96674112 1.638
431
2 0.00000000 -2.11478971 -0.22423975 1.720
432
3 0.00000000 2.11478971 -0.22423975 1.720
433
4 0.00000000 0.00000000 1.21890810 2.000
434
5 0.00000000 0.00000000 3.72995264 2.000
435
6 0.00000000 -1.75284788 4.74778245 1.300
436
7 0.00000000 1.75284788 4.74778245 1.300
437
number of segments per atom = 32
438
number of points per atom = 128
440
----------------------
448
number of -cosmo- surface points = 100
449
molecular surface = 82.171 angstrom**2
450
molecular volume = 47.685 angstrom**3
451
G(cav/disp) = 1.271 kcal/mol
452
...... end of -cosmo- initialization ......
460
ao basis = "ao basis"
467
input vectors = atomic
468
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.movecs
473
Summary of "ao basis" -> "ao basis" (cartesian)
474
------------------------------------------------------------------------------
475
Tag Description Shells Functions and Types
476
---------------- ------------------------------ ------ ---------------------
479
mg stuttgart rlc ecp 4 8 2s2p
480
o stuttgart rlc ecp 5 11 2s3p
484
Forming initial guess at 1.1s
487
Superposition of Atomic Density Guess
488
-------------------------------------
490
Sum of atomic energies: -111.84313933
492
Non-variational initial energy
493
------------------------------
495
Total energy = -110.022300
496
1-e energy = -338.559107
497
2-e energy = 135.852580
502
Starting SCF solution at 1.3s
506
----------------------------------------------
507
Quadratically convergent ROHF
509
Convergence threshold : 1.000E-04
510
Maximum no. of iterations : 30
511
Final Fock-matrix accuracy: 1.000E-07
512
----------------------------------------------
516
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.aoints.0
517
Record size in doubles = 65536 No. of integs per rec = 43688
518
Max. records in memory = 19 Max. records in file = 2209
519
No. of bits per label = 8 No. of bits per value = 64
522
#quartets = 1.077D+05 #integrals = 1.123D+06 #direct = 0.0% #cached =100.0%
525
File balance: exchanges= 0 moved= 0 time= 0.0
528
iter energy gnorm gmax time
529
----- ------------------- --------- --------- --------
530
1 -109.0401915094 1.41D+00 3.81D-01 0.5
531
2 -109.1463436348 3.31D-01 9.20D-02 0.5
532
3 -109.1576020904 2.36D-02 7.87D-03 0.5
533
4 -109.1577439140 5.36D-04 1.17D-04 0.6
534
5 -109.1577439694 9.65D-06 3.47D-06 0.7
535
COSMO solvation phase
537
iter energy gnorm gmax time
538
----- ------------------- --------- --------- --------
539
1 -109.2762808350 2.80D-01 1.26D-01 0.7
540
2 -109.2952592403 1.22D-01 2.88D-02 0.9
541
3 -109.2966514023 8.17D-03 3.96D-03 1.0
542
4 -109.2966683553 1.83D-03 9.09D-04 1.2
543
5 -109.2966691786 4.46D-04 2.22D-04 1.3
544
6 -109.2966692316 1.09D-04 5.56D-05 1.4
545
7 -109.2966692026 2.67D-05 1.43D-05 1.6
547
COSMO solvation results
548
-----------------------
550
gas phase energy = -109.1577439694
551
sol phase energy = -109.2966692026
552
(electrostatic) solvation energy = 0.1389252332 ( 87.18 kcal/mol)
558
Total SCF energy = -109.296669202573
559
One-electron energy = -344.187037153259
560
Two-electron energy = 141.415746376836
561
Nuclear repulsion energy = 92.684226606071
563
Time for solution = 1.4s
595
ROHF Final Molecular Orbital Analysis
596
-------------------------------------
598
Vector 3 Occ=2.000000D+00 E=-1.375670D+00
599
MO Center= -2.4D-10, 2.5D-08, 3.1D-02, r^2= 1.2D+00
600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
601
----- ------------ --------------- ----- ------------ ---------------
602
10 -0.282242 2 O s 21 -0.282242 3 O s
603
9 0.269617 2 O s 20 0.269617 3 O s
606
Vector 4 Occ=2.000000D+00 E=-1.255508D+00
607
MO Center= 1.2D-10, -2.3D-08, -2.8D-02, r^2= 1.5D+00
608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
609
----- ------------ --------------- ----- ------------ ---------------
610
10 0.362471 2 O s 21 -0.362471 3 O s
611
9 -0.310564 2 O s 20 0.310564 3 O s
614
Vector 5 Occ=2.000000D+00 E=-9.609332D-01
615
MO Center= -3.8D-09, 3.0D-09, 1.4D+00, r^2= 1.3D+00
616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
617
----- ------------ --------------- ----- ------------ ---------------
618
47 0.318517 5 C s 51 0.284043 5 C s
619
35 0.226068 4 C pz 32 0.221507 4 C s
622
Vector 6 Occ=2.000000D+00 E=-6.988425D-01
623
MO Center= 3.9D-10, 1.5D-08, 8.0D-01, r^2= 3.1D+00
624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
625
----- ------------ --------------- ----- ------------ ---------------
626
32 0.260529 4 C s 10 -0.236785 2 O s
627
21 -0.236785 3 O s 50 -0.196769 5 C pz
628
12 0.190991 2 O py 23 -0.190991 3 O py
631
Vector 7 Occ=2.000000D+00 E=-6.124421D-01
632
MO Center= 9.0D-10, 1.8D-07, 5.9D-01, r^2= 2.7D+00
633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
634
----- ------------ --------------- ----- ------------ ---------------
635
34 0.308410 4 C py 13 -0.263912 2 O pz
636
24 0.263912 3 O pz 49 0.237397 5 C py
637
16 -0.201365 2 O pz 27 0.201365 3 O pz
639
Vector 8 Occ=2.000000D+00 E=-6.113347D-01
640
MO Center= -1.4D-09, -1.6D-07, 9.0D-01, r^2= 2.7D+00
641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
642
----- ------------ --------------- ----- ------------ ---------------
643
35 0.301128 4 C pz 50 -0.274893 5 C pz
644
12 -0.250581 2 O py 23 0.250581 3 O py
645
15 -0.181189 2 O py 26 0.181189 3 O py
648
Vector 9 Occ=2.000000D+00 E=-5.641721D-01
649
MO Center= 4.1D-09, 2.5D-08, 1.8D-01, r^2= 1.8D+00
650
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
651
----- ------------ --------------- ----- ------------ ---------------
652
11 0.327987 2 O px 22 0.327987 3 O px
653
33 0.279854 4 C px 14 0.249785 2 O px
654
25 0.249785 3 O px 37 0.151158 4 C px
656
Vector 10 Occ=2.000000D+00 E=-5.061281D-01
657
MO Center= 7.9D-10, -1.4D-08, 1.5D+00, r^2= 2.8D+00
658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
659
----- ------------ --------------- ----- ------------ ---------------
660
49 0.349460 5 C py 61 -0.209003 6 H s
661
63 0.209003 7 H s 34 -0.191637 4 C py
662
62 -0.181180 6 H s 64 0.181180 7 H s
663
53 0.171339 5 C py 13 0.164129 2 O pz
664
24 -0.164129 3 O pz 12 0.153235 2 O py
666
Vector 11 Occ=2.000000D+00 E=-4.746582D-01
667
MO Center= -2.8D-09, 3.1D-08, 2.6D-01, r^2= 2.4D+00
668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
669
----- ------------ --------------- ----- ------------ ---------------
670
13 0.351687 2 O pz 24 0.351687 3 O pz
671
16 0.280564 2 O pz 27 0.280564 3 O pz
672
50 0.241750 5 C pz 35 -0.239047 4 C pz
675
Vector 12 Occ=2.000000D+00 E=-4.345729D-01
676
MO Center= -2.3D-08, -1.8D-08, -1.1D-01, r^2= 2.0D+00
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
678
----- ------------ --------------- ----- ------------ ---------------
679
11 0.424528 2 O px 22 -0.424528 3 O px
680
14 0.363020 2 O px 25 -0.363020 3 O px
682
Vector 13 Occ=2.000000D+00 E=-4.293252D-01
683
MO Center= 2.1D-08, -6.0D-08, 5.6D-03, r^2= 2.3D+00
684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
685
----- ------------ --------------- ----- ------------ ---------------
686
12 0.365424 2 O py 23 0.365424 3 O py
687
15 0.317005 2 O py 26 0.317005 3 O py
688
13 -0.232645 2 O pz 24 0.232645 3 O pz
689
16 -0.208848 2 O pz 27 0.208848 3 O pz
691
Vector 14 Occ=2.000000D+00 E=-2.866201D-01
692
MO Center= 1.1D-08, -5.6D-09, 1.3D+00, r^2= 2.1D+00
693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
694
----- ------------ --------------- ----- ------------ ---------------
695
52 0.436589 5 C px 48 0.420368 5 C px
696
33 0.234549 4 C px 14 -0.207452 2 O px
697
25 -0.207452 3 O px 11 -0.205360 2 O px
700
Vector 15 Occ=0.000000D+00 E= 5.003898D-02
701
MO Center= 2.1D-07, -1.2D-08, -3.2D+00, r^2= 6.3D+00
702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
703
----- ------------ --------------- ----- ------------ ---------------
704
2 0.918696 1 Mg s 8 -0.763284 1 Mg pz
705
19 0.224305 2 O pz 30 0.224305 3 O pz
706
1 0.203949 1 Mg s 51 -0.200232 5 C s
709
Vector 16 Occ=0.000000D+00 E= 7.123788D-02
710
MO Center= -2.0D-07, 5.0D-09, -2.0D+00, r^2= 1.4D+01
711
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
712
----- ------------ --------------- ----- ------------ ---------------
713
6 1.244753 1 Mg px 17 -0.188974 2 O px
716
Vector 17 Occ=0.000000D+00 E= 7.519325D-02
717
MO Center= 4.6D-09, 3.8D-08, -2.2D+00, r^2= 1.4D+01
718
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
719
----- ------------ --------------- ----- ------------ ---------------
720
7 1.462046 1 Mg py 18 -0.379046 2 O py
723
Vector 18 Occ=0.000000D+00 E= 1.157670D-01
724
MO Center= -2.3D-08, 3.4D-08, -7.6D-01, r^2= 1.2D+01
725
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
726
----- ------------ --------------- ----- ------------ ---------------
727
8 1.121544 1 Mg pz 2 0.749775 1 Mg s
728
51 -0.338156 5 C s 5 -0.259862 1 Mg pz
729
36 -0.201726 4 C s 10 -0.190864 2 O s
730
21 -0.190864 3 O s 1 0.179043 1 Mg s
732
Vector 19 Occ=0.000000D+00 E= 2.133263D-01
733
MO Center= 8.5D-08, 2.2D-07, -1.5D+00, r^2= 8.8D+00
734
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
735
----- ------------ --------------- ----- ------------ ---------------
736
2 0.903150 1 Mg s 5 0.811798 1 Mg pz
737
18 -0.587794 2 O py 29 0.587794 3 O py
738
8 -0.549542 1 Mg pz 1 -0.480411 1 Mg s
739
19 0.364687 2 O pz 30 0.364687 3 O pz
741
Vector 20 Occ=0.000000D+00 E= 2.333319D-01
742
MO Center= -8.4D-08, -2.7D-07, 4.4D-01, r^2= 9.7D+00
743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
744
----- ------------ --------------- ----- ------------ ---------------
745
18 0.932416 2 O py 29 0.932416 3 O py
746
19 -0.755352 2 O pz 30 0.755352 3 O pz
747
38 -0.368049 4 C py 7 -0.318824 1 Mg py
748
53 -0.268502 5 C py 15 -0.262128 2 O py
751
Vector 21 Occ=0.000000D+00 E= 2.408620D-01
752
MO Center= -1.1D-07, 2.3D-07, -3.7D-02, r^2= 8.0D+00
753
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
754
----- ------------ --------------- ----- ------------ ---------------
755
17 -0.858221 2 O px 28 -0.858222 3 O px
756
37 0.855142 4 C px 6 0.801774 1 Mg px
757
52 -0.406391 5 C px 33 0.353682 4 C px
759
Vector 22 Occ=0.000000D+00 E= 2.449420D-01
760
MO Center= 4.1D-08, 7.0D-08, -4.5D-01, r^2= 9.1D+00
761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
762
----- ------------ --------------- ----- ------------ ---------------
763
36 1.169336 4 C s 19 -0.929102 2 O pz
764
30 -0.929102 3 O pz 2 -0.906828 1 Mg s
765
18 -0.790616 2 O py 29 0.790616 3 O py
766
51 0.671818 5 C s 5 -0.340088 1 Mg pz
767
39 -0.332756 4 C pz 8 0.282680 1 Mg pz
769
Vector 23 Occ=0.000000D+00 E= 2.511439D-01
770
MO Center= 1.1D-07, -1.1D-07, -1.2D-01, r^2= 8.5D+00
771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
772
----- ------------ --------------- ----- ------------ ---------------
773
17 1.176563 2 O px 28 -1.176563 3 O px
774
14 -0.302769 2 O px 25 0.302769 3 O px
776
Vector 24 Occ=0.000000D+00 E= 2.654993D-01
777
MO Center= -9.1D-09, -8.5D-08, -1.3D+00, r^2= 6.0D+00
778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
779
----- ------------ --------------- ----- ------------ ---------------
780
3 1.529147 1 Mg px 6 -0.482680 1 Mg px
781
17 -0.474320 2 O px 28 -0.474320 3 O px
784
Vector 25 Occ=0.000000D+00 E= 2.691505D-01
785
MO Center= -2.8D-08, -3.4D-08, -9.5D-01, r^2= 1.0D+01
786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
787
----- ------------ --------------- ----- ------------ ---------------
788
7 1.191512 1 Mg py 18 -1.068648 2 O py
789
29 -1.068648 3 O py 19 -0.846840 2 O pz
790
30 0.846840 3 O pz 53 -0.651047 5 C py
791
62 -0.476266 6 H s 64 0.476266 7 H s
792
4 -0.374401 1 Mg py 10 -0.355304 2 O s
794
Vector 26 Occ=0.000000D+00 E= 2.882259D-01
795
MO Center= 3.0D-08, -4.2D-08, 4.4D-01, r^2= 5.0D+00
796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
797
----- ------------ --------------- ----- ------------ ---------------
798
17 0.599495 2 O px 28 0.599495 3 O px
799
52 -0.575585 5 C px 6 -0.494991 1 Mg px
800
37 0.444418 4 C px 14 -0.393960 2 O px
801
25 -0.393960 3 O px 33 0.341359 4 C px
802
48 -0.229937 5 C px 11 -0.227690 2 O px
804
Vector 27 Occ=0.000000D+00 E= 3.181339D-01
805
MO Center= -2.5D-08, 6.7D-10, 6.8D-01, r^2= 8.4D+00
806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
807
----- ------------ --------------- ----- ------------ ---------------
808
5 1.254126 1 Mg pz 54 1.160949 5 C pz
809
62 -1.108671 6 H s 64 -1.108671 7 H s
810
39 1.000411 4 C pz 51 0.557766 5 C s
811
2 0.528926 1 Mg s 36 0.310223 4 C s
812
8 -0.233981 1 Mg pz 16 0.199045 2 O pz
814
Vector 28 Occ=0.000000D+00 E= 3.460400D-01
815
MO Center= -2.8D-10, -3.0D-08, -4.9D-01, r^2= 8.6D+00
816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
817
----- ------------ --------------- ----- ------------ ---------------
818
4 1.937879 1 Mg py 19 -1.117011 2 O pz
819
30 1.117011 3 O pz 53 -0.817841 5 C py
820
62 -0.679187 6 H s 64 0.679187 7 H s
821
18 -0.540448 2 O py 29 -0.540448 3 O py
822
7 -0.257733 1 Mg py 10 0.203914 2 O s
824
Vector 29 Occ=0.000000D+00 E= 3.719424D-01
825
MO Center= -1.0D-08, -1.9D-09, 7.1D-01, r^2= 8.9D+00
826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
827
----- ------------ --------------- ----- ------------ ---------------
828
51 2.700778 5 C s 5 -1.290963 1 Mg pz
829
62 -1.262204 6 H s 64 -1.262204 7 H s
830
39 -1.195552 4 C pz 36 -0.758547 4 C s
831
19 0.534425 2 O pz 30 0.534425 3 O pz
832
8 0.472944 1 Mg pz 1 -0.275274 1 Mg s
834
Vector 30 Occ=0.000000D+00 E= 3.795009D-01
835
MO Center= 2.6D-09, -5.8D-09, 1.4D+00, r^2= 7.0D+00
836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
837
----- ------------ --------------- ----- ------------ ---------------
838
62 1.600195 6 H s 64 -1.600195 7 H s
839
19 -1.350867 2 O pz 30 1.350867 3 O pz
840
53 1.243870 5 C py 4 0.866229 1 Mg py
841
18 -0.548929 2 O py 29 -0.548929 3 O py
842
7 0.382176 1 Mg py 38 -0.253989 4 C py
844
Vector 31 Occ=0.000000D+00 E= 5.071314D-01
845
MO Center= -9.5D-12, 1.9D-09, 1.5D+00, r^2= 3.8D+00
846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
847
----- ------------ --------------- ----- ------------ ---------------
848
36 4.219980 4 C s 54 2.564344 5 C pz
849
51 -2.504560 5 C s 39 1.347530 4 C pz
850
5 -0.494023 1 Mg pz 16 -0.459597 2 O pz
851
27 -0.459597 3 O pz 62 -0.367968 6 H s
852
64 -0.367968 7 H s 10 -0.283236 2 O s
857
x = 0.00000000 y = 0.00000000 z = -0.11433758
859
moments of inertia (a.u.)
861
591.119585027575 0.000000000000 0.000000000000
862
0.000000000000 441.857341447479 0.000000000000
863
0.000000000000 0.000000000000 149.262243580096
865
Mulliken analysis of the total density
866
--------------------------------------
868
Atom Charge Shell Charges
869
----------- ------ -------------------------------------------------------
870
1 Mg 2 0.35 0.21 0.00 0.15 -0.01
871
2 O 6 6.90 0.83 1.02 2.75 2.17 0.13
872
3 O 6 6.90 0.83 1.02 2.75 2.17 0.13
873
4 C 6 5.50 2.00 0.68 1.85 0.32 0.47 0.18
874
5 C 6 6.65 2.00 0.62 2.07 0.60 1.31 0.06
878
Multipole analysis of the density wrt the origin
879
------------------------------------------------
881
L x y z total open nuclear
882
- - - - ----- ---- -------
883
0 0 0 0 0.000000 0.000000 28.000000
885
1 1 0 0 0.000000 0.000000 0.000000
886
1 0 1 0 0.000000 0.000000 0.000000
887
1 0 0 1 -5.378828 0.000000 30.564370
889
2 2 0 0 -21.243703 0.000000 0.000000
890
2 1 1 0 0.000000 0.000000 0.000000
891
2 1 0 1 0.000000 0.000000 0.000000
892
2 0 2 0 -29.862580 0.000000 59.812978
893
2 0 1 1 0.000000 0.000000 0.000000
894
2 0 0 2 -5.928424 0.000000 155.679086
897
Parallel integral file used 27 records with 0 large values
899
NWChem Gradients Module
900
-----------------------
906
nuclear repulsion gradient
907
0.000000 0.000000 2.599494
908
0.000000 8.114435 4.242213
909
0.000000 -8.114435 4.242213
910
0.000000 0.000000 -0.474589
911
0.000000 0.000000 -7.667794
912
0.000000 1.598609 -1.470769
913
0.000000 -1.598609 -1.470769
915
weighted density gradient
916
0.000000 0.000000 0.040799
917
0.000000 0.315195 0.143566
918
0.000000 -0.315195 0.143566
919
0.000000 0.000000 0.019184
920
0.000000 0.000000 -0.179465
921
0.000000 0.163942 -0.083825
922
0.000000 -0.163942 -0.083825
924
kinetic energy gradient
925
0.000000 0.000000 -2.783829
926
0.000000 -17.178584 -9.281243
927
0.000000 17.178584 -9.281243
928
0.000000 0.000000 -3.322712
929
0.000000 0.000000 17.867767
930
0.000000 -4.287777 3.400630
931
0.000000 4.287777 3.400630
934
0.000000 0.000000 0.147144
935
0.000000 8.732593 4.906480
936
0.000000 -8.732593 4.906480
937
0.000000 0.000000 3.784825
938
0.000000 0.000000 -10.034971
939
0.000000 2.539994 -1.854978
940
0.000000 -2.539994 -1.854978
942
nuclear-cosmo charge gradient
943
0.000000 0.000000 -0.512146
944
0.000000 0.143175 0.242212
945
0.000000 -0.143175 0.242212
946
0.000000 0.000000 0.157006
947
0.000000 0.000000 -0.124448
948
0.000000 0.002326 -0.002418
949
0.000000 -0.002326 -0.002418
951
electron-cosmo charge gradient
952
0.000000 0.000000 0.587590
953
0.000000 -0.136133 -0.286671
954
0.000000 0.136133 -0.286671
955
0.000000 0.000000 -0.164081
956
0.000000 0.000000 0.129889
957
0.000000 -0.016510 0.009972
958
0.000000 0.016510 0.009972
960
cosmo charge-cosmo charge gradient
961
0.000000 0.000000 -0.009981
962
0.000000 -0.001190 0.004927
963
0.000000 0.001190 0.004927
964
0.000000 0.000000 -0.006772
965
0.000000 0.000000 0.006855
966
0.000000 0.000016 0.000023
967
0.000000 -0.000016 0.000023
970
0.000000 0.000000 0.069071
971
0.000000 -0.010509 -0.028517
972
0.000000 0.010509 -0.028517
973
0.000000 0.000000 -0.007139
974
0.000000 0.000000 -0.002167
975
0.000000 0.000599 -0.001365
976
0.000000 -0.000599 -0.001365
982
atom coordinates gradient
984
1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.069071
985
2 o 0.000000 -2.114790 -0.224240 0.000000 -0.010509 -0.028517
986
3 o 0.000000 2.114790 -0.224240 0.000000 0.010509 -0.028517
987
4 c 0.000000 0.000000 1.218908 0.000000 0.000000 -0.007139
988
5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.002167
989
6 h 0.000000 -1.752848 4.747782 0.000000 0.000599 -0.001365
990
7 h 0.000000 1.752848 4.747782 0.000000 -0.000599 -0.001365
992
----------------------------------------
993
| Time | 1-e(secs) | 2-e(secs) |
994
----------------------------------------
995
| CPU | 0.11 | 0.94 |
996
----------------------------------------
997
| WALL | 0.11 | 0.96 |
998
----------------------------------------
1000
Task times cpu: 2.6s wall: 3.4s
1001
Summary of allocated global arrays
1002
-----------------------------------
1003
No active global arrays
1007
GA Statistics for process 0
1008
------------------------------
1010
create destroy get put acc scatter gather read&inc
1011
calls: 729 729 1.37e+04 2044 4201 0 0 0
1012
number of processes/call 1.25e+00 1.40e+00 1.14e+00 0.00e+00 0.00e+00
1013
bytes total: 1.73e+07 5.74e+06 4.57e+06 0.00e+00 0.00e+00 0.00e+00
1014
bytes remote: 8.77e+06 1.13e+06 2.30e+06 0.00e+00 0.00e+00 0.00e+00
1015
Max memory consumed for GA by this process: 163384 bytes
1016
MA_summarize_allocated_blocks: starting scan ...
1017
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1018
MA usage statistics:
1020
allocation statistics:
1023
current number of blocks 0 0
1024
maximum number of blocks 41 31
1025
current total bytes 0 0
1026
maximum total bytes 10023760 32875328
1027
maximum total K-bytes 10024 32876
1028
maximum total M-bytes 11 33
1040
Please cite the following reference when publishing
1041
results obtained with NWChem:
1043
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1044
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1045
E. Apra, T.L. Windus, W.A. de Jong
1046
"NWChem: a comprehensive and scalable open-source
1047
solution for large scale molecular simulations"
1048
Comput. Phys. Commun. 181, 1477 (2010)
1049
doi:10.1016/j.cpc.2010.04.018
1051
AUTHORS & CONTRIBUTORS
1052
----------------------
1053
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
1054
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
1055
J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino,
1056
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
1057
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
1058
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia
1059
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
1060
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
1061
K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1062
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1063
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1064
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1065
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
1066
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
1068
Total times cpu: 2.6s wall: 4.5s