1
All connections between all procs tested: SUCCESS
2
argument 1 = cosmo_h2cco2na.nw
6
============================== echo of input deck ==============================
12
na 0.00000000 0.00000000 -1.88952175
13
o 0.00000000 -1.13017681 -0.02536123
14
o 0.00000000 1.13017681 -0.02536123
15
c 0.00000000 0.00000000 0.57704797
16
c 0.00000000 0.00000000 2.04258971
17
h 0.00000000 -0.93903758 2.58461999
18
h 0.00000000 0.93903758 2.58461999
37
================================================================================
44
Northwest Computational Chemistry Package (NWChem) 6.1.1
45
--------------------------------------------------------
48
Environmental Molecular Sciences Laboratory
49
Pacific Northwest National Laboratory
52
Copyright (c) 1994-2012
53
Pacific Northwest National Laboratory
54
Battelle Memorial Institute
56
NWChem is an open-source computational chemistry package
57
distributed under the terms of the
58
Educational Community License (ECL) 2.0
59
A copy of the license is included with this distribution
60
in the LICENSE.TXT file
65
This software and its documentation were developed at the
66
EMSL at Pacific Northwest National Laboratory, a multiprogram
67
national laboratory, operated for the U.S. Department of Energy
68
by Battelle under Contract Number DE-AC05-76RL01830. Support
69
for this work was provided by the Department of Energy Office
70
of Biological and Environmental Research, Office of Basic
71
Energy Sciences, and the Office of Advanced Scientific Computing.
78
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
79
date = Tue Mar 19 13:49:46 2013
81
compiled = Tue_Mar_19_13:27:07_2013
82
source = /home/d3y133/nwchem-releases/nwchem-6.3
84
nwchem revision = 23849
86
input = cosmo_h2cco2na.nw
87
prefix = h2cco2na_dat.
88
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.db
98
heap = 13107201 doubles = 100.0 Mbytes
99
stack = 13107201 doubles = 100.0 Mbytes
100
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
101
total = 52428802 doubles = 400.0 Mbytes
106
Directory information
107
---------------------
109
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
110
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
120
Scaling coordinates for geometry "geometry" by 1.889725989
121
(inverse scale = 0.529177249)
123
C2V symmetry detected
130
Geometry "geometry" -> ""
131
-------------------------
133
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
136
---- ---------------- ---------- -------------- -------------- --------------
137
1 na 11.0000 0.00000000 0.00000000 -1.88212046
138
2 o 8.0000 0.00000000 -1.13017681 -0.01795994
139
3 o 8.0000 0.00000000 1.13017681 -0.01795994
140
4 c 6.0000 0.00000000 0.00000000 0.58444926
141
5 c 6.0000 0.00000000 0.00000000 2.04999100
142
6 h 1.0000 0.00000000 -0.93903758 2.59202128
143
7 h 1.0000 0.00000000 0.93903758 2.59202128
154
Effective nuclear repulsion energy (a.u.) 172.2972242243
156
Nuclear Dipole moment (a.u.)
157
----------------------------
159
---------------- ---------------- ----------------
160
0.0000000000 0.0000000000 0.0000000000
168
No. of unique centers 5
170
Symmetry unique atoms
179
Units are Angstrom for bonds and degrees for angles
181
Type Name I J K L M Value
182
----------- -------- ----- ----- ----- ----- ----- ----------
183
1 Stretch 1 2 2.18000
184
2 Stretch 1 3 2.18000
185
3 Stretch 1 4 2.46657
186
4 Stretch 2 4 1.28070
187
5 Stretch 3 4 1.28070
188
6 Stretch 4 5 1.46554
189
7 Stretch 5 6 1.08425
190
8 Stretch 5 7 1.08425
191
9 Bend 1 2 4 86.83160
192
10 Bend 1 3 4 86.83160
193
11 Bend 1 4 2 61.94140
194
12 Bend 1 4 3 61.94140
195
13 Bend 2 1 3 62.45400
196
14 Bend 2 1 4 31.22700
197
15 Bend 2 4 3 123.88280
198
16 Bend 2 4 5 118.05860
199
17 Bend 3 1 4 31.22700
200
18 Bend 3 4 5 118.05860
201
19 Bend 4 5 6 119.99436
202
20 Bend 4 5 7 119.99436
203
21 Bend 6 5 7 120.01129
204
22 Torsion 1 2 4 3 0.00000
205
23 Torsion 1 2 4 5 180.00000
206
24 Torsion 1 3 4 2 0.00000
207
25 Torsion 1 3 4 5 180.00000
208
26 Torsion 2 1 3 4 0.00000
209
27 Torsion 2 1 4 3 180.00000
210
28 Torsion 2 1 5 6 0.00000
211
29 Torsion 2 1 5 7 180.00000
212
30 Torsion 2 4 1 3 180.00000
213
31 Torsion 2 4 5 6 0.00000
214
32 Torsion 2 4 5 7 180.00000
215
33 Torsion 3 1 2 4 0.00000
216
34 Torsion 3 1 5 6 180.00000
217
35 Torsion 3 1 5 7 0.00000
218
36 Torsion 3 4 5 6 180.00000
219
37 Torsion 3 4 5 7 0.00000
220
38 Torsion 1 4 6 5 180.00000
221
39 Torsion 1 4 7 5 180.00000
228
na 0.00000000 0.00000000 -1.88212046
229
o 0.00000000 -1.13017681 -0.01795994
230
o 0.00000000 1.13017681 -0.01795994
231
c 0.00000000 0.00000000 0.58444926
232
c 0.00000000 0.00000000 2.04999100
233
h 0.00000000 -0.93903758 2.59202128
234
h 0.00000000 0.93903758 2.59202128
236
==============================================================================
237
internuclear distances
238
------------------------------------------------------------------------------
239
center one | center two | atomic units | angstroms
240
------------------------------------------------------------------------------
241
2 o | 1 na | 4.11960 | 2.18000
242
3 o | 1 na | 4.11960 | 2.18000
243
4 c | 1 na | 4.66114 | 2.46657
244
4 c | 2 o | 2.42018 | 1.28070
245
4 c | 3 o | 2.42018 | 1.28070
246
5 c | 4 c | 2.76947 | 1.46554
247
6 h | 5 c | 2.04893 | 1.08425
248
7 h | 5 c | 2.04893 | 1.08425
249
------------------------------------------------------------------------------
250
number of included internuclear distances: 8
251
==============================================================================
255
==============================================================================
257
------------------------------------------------------------------------------
258
center 1 | center 2 | center 3 | degrees
259
------------------------------------------------------------------------------
260
2 o | 1 na | 3 o | 62.45
261
1 na | 2 o | 4 c | 86.83
262
1 na | 3 o | 4 c | 86.83
263
1 na | 2 o | 4 c | 86.83
264
1 na | 3 o | 4 c | 86.83
265
4 c | 2 o | 1 na | 86.83
266
4 c | 3 o | 1 na | 86.83
267
1 na | 4 c | 5 c | 180.00
268
2 o | 4 c | 3 o | 123.88
269
2 o | 4 c | 5 c | 118.06
270
3 o | 4 c | 5 c | 118.06
271
4 c | 5 c | 6 h | 119.99
272
4 c | 5 c | 7 h | 119.99
273
6 h | 5 c | 7 h | 120.01
274
------------------------------------------------------------------------------
275
number of included internuclear angles: 14
276
==============================================================================
280
library name resolved from: environment
281
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
285
Summary of "ao basis" -> "" (spherical)
286
------------------------------------------------------------------------------
287
Tag Description Shells Functions and Types
288
---------------- ------------------------------ ------ ---------------------
289
* 6-31g* on all atoms
294
NWChem Geometry Optimization
295
----------------------------
298
maximum gradient threshold (gmax) = 0.000450
299
rms gradient threshold (grms) = 0.000300
300
maximum cartesian step threshold (xmax) = 0.001800
301
rms cartesian step threshold (xrms) = 0.001200
302
fixed trust radius (trust) = 0.300000
303
maximum step size to saddle (sadstp) = 0.100000
304
energy precision (eprec) = 5.0D-06
305
maximum number of steps (nptopt) = 20
306
initial hessian option (inhess) = 0
307
line search option (linopt) = 1
308
hessian update option (modupd) = 1
309
saddle point option (modsad) = 0
310
initial eigen-mode to follow (moddir) = 0
311
initial variable to follow (vardir) = 0
312
follow first negative mode (firstneg) = T
313
apply conjugacy (opcg) = F
314
source of zmatrix = autoz
322
Names of Z-matrix variables
332
Variables with the same non-blank name are constrained to be equal
335
Using diagonal initial Hessian
336
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
343
Geometry "geometry" -> "geometry"
344
---------------------------------
346
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
349
---- ---------------- ---------- -------------- -------------- --------------
350
1 na 11.0000 0.00000000 0.00000000 -1.88212046
351
2 o 8.0000 0.00000000 -1.13017681 -0.01795994
352
3 o 8.0000 0.00000000 1.13017681 -0.01795994
353
4 c 6.0000 0.00000000 0.00000000 0.58444926
354
5 c 6.0000 0.00000000 0.00000000 2.04999100
355
6 h 1.0000 0.00000000 -0.93903758 2.59202128
356
7 h 1.0000 0.00000000 0.93903758 2.59202128
367
Effective nuclear repulsion energy (a.u.) 172.2972242243
369
Nuclear Dipole moment (a.u.)
370
----------------------------
372
---------------- ---------------- ----------------
373
0.0000000000 0.0000000000 0.0000000000
381
No. of unique centers 5
383
Symmetry unique atoms
392
Basis "ao basis" -> "ao basis" (spherical)
396
Exponent Coefficients
397
-------------- ---------------------------------------------------------
398
1 S 9.99320000E+03 0.001938
399
1 S 1.49989000E+03 0.014807
400
1 S 3.41951000E+02 0.072706
401
1 S 9.46797000E+01 0.252629
402
1 S 2.97345000E+01 0.493242
403
1 S 1.00063000E+01 0.313169
405
2 S 1.50963000E+02 -0.003542
406
2 S 3.55878000E+01 -0.043959
407
2 S 1.11683000E+01 -0.109752
408
2 S 3.90201000E+00 0.187398
409
2 S 1.38177000E+00 0.646699
410
2 S 4.66382000E-01 0.306058
412
3 P 1.50963000E+02 0.005002
413
3 P 3.55878000E+01 0.035511
414
3 P 1.11683000E+01 0.142825
415
3 P 3.90201000E+00 0.338620
416
3 P 1.38177000E+00 0.451579
417
3 P 4.66382000E-01 0.273271
419
4 S 4.97966000E-01 -0.248503
420
4 S 8.43530000E-02 -0.131704
421
4 S 6.66350000E-02 1.233520
423
5 P 4.97966000E-01 -0.023023
424
5 P 8.43530000E-02 0.950359
425
5 P 6.66350000E-02 0.059858
427
6 S 2.59544000E-02 1.000000
429
7 P 2.59544000E-02 1.000000
431
8 D 1.75000000E-01 1.000000
435
Exponent Coefficients
436
-------------- ---------------------------------------------------------
437
1 S 5.48467170E+03 0.001831
438
1 S 8.25234950E+02 0.013950
439
1 S 1.88046960E+02 0.068445
440
1 S 5.29645000E+01 0.232714
441
1 S 1.68975700E+01 0.470193
442
1 S 5.79963530E+00 0.358521
444
2 S 1.55396160E+01 -0.110778
445
2 S 3.59993360E+00 -0.148026
446
2 S 1.01376180E+00 1.130767
448
3 P 1.55396160E+01 0.070874
449
3 P 3.59993360E+00 0.339753
450
3 P 1.01376180E+00 0.727159
452
4 S 2.70005800E-01 1.000000
454
5 P 2.70005800E-01 1.000000
456
6 D 8.00000000E-01 1.000000
460
Exponent Coefficients
461
-------------- ---------------------------------------------------------
462
1 S 3.04752490E+03 0.001835
463
1 S 4.57369510E+02 0.014037
464
1 S 1.03948690E+02 0.068843
465
1 S 2.92101550E+01 0.232184
466
1 S 9.28666300E+00 0.467941
467
1 S 3.16392700E+00 0.362312
469
2 S 7.86827240E+00 -0.119332
470
2 S 1.88128850E+00 -0.160854
471
2 S 5.44249300E-01 1.143456
473
3 P 7.86827240E+00 0.068999
474
3 P 1.88128850E+00 0.316424
475
3 P 5.44249300E-01 0.744308
477
4 S 1.68714400E-01 1.000000
479
5 P 1.68714400E-01 1.000000
481
6 D 8.00000000E-01 1.000000
485
Exponent Coefficients
486
-------------- ---------------------------------------------------------
487
1 S 1.87311370E+01 0.033495
488
1 S 2.82539370E+00 0.234727
489
1 S 6.40121700E-01 0.813757
491
2 S 1.61277800E-01 1.000000
495
Summary of "ao basis" -> "ao basis" (spherical)
496
------------------------------------------------------------------------------
497
Tag Description Shells Functions and Types
498
---------------- ------------------------------ ------ ---------------------
499
na 6-31g* 8 18 4s3p1d
509
dielectric constant -eps- = 78.40
510
charge screening approach = 1
511
screen = (eps-1)/(eps ) = 0.98724
512
-lineq- algorithm = 1
515
-bem- from -octahedral-
516
solvent radius (ang.) = 0.500
527
solvent accessible surface
528
--------------------------
530
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
531
1 0.00000000 0.00000000 -3.55669195 1.755
532
2 0.00000000 -2.13572449 -0.03393937 1.720
533
3 0.00000000 2.13572449 -0.03393937 1.720
534
4 0.00000000 0.00000000 1.10444895 2.000
535
5 0.00000000 0.00000000 3.87392127 2.000
536
6 0.00000000 -1.77452372 4.89820997 1.300
537
7 0.00000000 1.77452372 4.89820997 1.300
538
number of segments per atom = 32
539
number of points per atom = 128
541
----------------------
549
number of -cosmo- surface points = 104
550
molecular surface = 92.898 angstrom**2
551
molecular volume = 54.975 angstrom**3
552
G(cav/disp) = 1.324 kcal/mol
553
...... end of -cosmo- initialization ......
556
Caching 1-el integrals
560
SCF calculation type: DFT
561
Wavefunction type: spin polarized.
563
No. of electrons : 41
568
Use of symmetry is: on ; symmetry adaption is: on
569
Maximum number of iterations: 30
570
AO basis - number of functions: 78
572
Convergence on energy requested: 1.00D-06
573
Convergence on density requested: 1.00D-05
574
Convergence on gradient requested: 5.00D-04
578
B3LYP Method XC Potential
579
Hartree-Fock (Exact) Exchange 0.200
580
Slater Exchange Functional 0.800 local
581
Becke 1988 Exchange Functional 0.720 non-local
582
Lee-Yang-Parr Correlation Functional 0.810
583
VWN I RPA Correlation Functional 0.190 local
587
Grid used for XC integration: medium
588
Radial quadrature: Mura-Knowles
589
Angular quadrature: Lebedev.
590
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
591
--- ---------- --------- --------- ---------
597
Number of quadrature shells: 280
598
Spatial weights used: Erf1
600
Convergence Information
601
-----------------------
602
Convergence aids based upon iterative change in
603
total energy or number of iterations.
604
Levelshifting, if invoked, occurs when the
605
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
606
DIIS, if invoked, will attempt to extrapolate
607
using up to (NFOCK): 10 stored Fock matrices.
609
Damping( 0%) Levelshifting(0.5) DIIS
610
--------------- ------------------- ---------------
611
dE on: start ASAP start
612
dE off: 2 iters 30 iters 30 iters
615
Screening Tolerance Information
616
-------------------------------
617
Density screening/tol_rho: 1.00D-10
618
AO Gaussian exp screening on grid/accAOfunc: 14
619
CD Gaussian exp screening on grid/accCDfunc: 20
620
XC Gaussian exp screening on grid/accXCfunc: 20
621
Schwarz screening/accCoul: 1.00D-08
624
Superposition of Atomic Density Guess
625
-------------------------------------
627
Sum of atomic energies: -387.66706987
629
Non-variational initial energy
630
------------------------------
632
Total energy = -389.145747
633
1-e energy = -878.510847
634
2-e energy = 317.067876
639
Symmetry analysis of molecular orbitals - initial alpha
640
-------------------------------------------------------
642
Numbering of irreducible representations:
648
1 a1 2 a1 3 b2 4 a1 5 a1
649
6 a1 7 a1 8 b2 9 a1 10 b1
650
11 b2 12 a1 13 a1 14 b2 15 a1
651
16 b1 17 b2 18 a2 19 b2 20 a1
652
21 b1 22 a1 23 b1 24 b2 25 a1
653
26 b1 27 a1 28 a1 29 b1 30 b2
657
Symmetry analysis of molecular orbitals - initial beta
658
------------------------------------------------------
660
Numbering of irreducible representations:
666
1 a1 2 a1 3 b2 4 a1 5 a1
667
6 a1 7 a1 8 b2 9 a1 10 b1
668
11 b2 12 a1 13 a1 14 b2 15 a1
669
16 b1 17 b2 18 a2 19 b2 20 a1
670
21 b1 22 a1 23 b1 24 b2 25 a1
671
26 b1 27 a1 28 a1 29 b1 30 b2
674
Time after variat. SCF: 0.4
675
Time prior to 1st pass: 0.4
677
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
678
Record size in doubles = 65536 No. of integs per rec = 43688
679
Max. records in memory = 14 Max. records in file = 2209
680
No. of bits per label = 8 No. of bits per value = 64
683
#quartets = 1.210D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0%
686
File balance: exchanges= 0 moved= 0 time= 0.0
689
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
690
Record size in doubles = 12289 No. of grid_pts per rec = 3070
691
Max. records in memory = 12 Max. recs in file = 11784
694
Memory utilization after 1st SCF pass:
695
Heap Space remaining (MW): 12.04 12037684
696
Stack Space remaining (MW): 13.11 13106339
698
convergence iter energy DeltaE RMS-Dens Diis-err time
699
---------------- ----- ----------------- --------- --------- --------- ------
701
d= 0,ls=0.0,diis 1 -390.0118293573 -5.62D+02 1.27D-02 3.38D-01 1.3
703
d= 0,ls=0.0,diis 2 -389.2405709969 7.71D-01 9.26D-03 2.03D+00 1.6
705
d= 0,ls=0.0,diis 3 -390.1450919687 -9.05D-01 2.45D-03 5.12D-02 2.0
707
d= 0,ls=0.0,diis 4 -390.1676782205 -2.26D-02 5.15D-04 5.18D-03 2.3
709
d= 0,ls=0.0,diis 5 -390.1702931376 -2.61D-03 2.78D-04 2.62D-04 2.7
712
d= 0,ls=0.0,diis 6 -390.1704483448 -1.55D-04 5.72D-05 1.27D-05 3.1
714
d= 0,ls=0.0,diis 7 -390.1704599485 -1.16D-05 2.87D-05 2.36D-06 3.5
716
d= 0,ls=0.0,diis 8 -390.1704607922 -8.44D-07 1.69D-05 3.17D-06 3.8
718
d= 0,ls=0.0,diis 9 -390.1704622180 -1.43D-06 4.16D-06 2.55D-08 4.2
720
d= 0,ls=0.0,diis 10 -390.1704622927 -7.47D-08 8.95D-07 8.94D-09 4.6
723
Memory utilization after 1st SCF pass:
724
Heap Space remaining (MW): 12.04 12037684
725
Stack Space remaining (MW): 13.11 13106339
727
convergence iter energy DeltaE RMS-Dens Diis-err time
728
---------------- ----- ----------------- --------- --------- --------- ------
729
COSMO solvation phase
730
d= 0,ls=0.0,diis 1 -390.2075417662 -3.71D-02 1.49D-03 2.27D-03 5.1
732
d= 0,ls=0.0,diis 2 -390.2103931508 -2.85D-03 3.48D-04 7.06D-04 5.6
734
d= 0,ls=0.0,diis 3 -390.2105716591 -1.79D-04 1.36D-04 3.03D-04 6.1
736
d= 0,ls=0.0,diis 4 -390.2106724136 -1.01D-04 4.17D-05 3.48D-05 6.6
738
d= 0,ls=0.0,diis 5 -390.2106864307 -1.40D-05 9.56D-06 1.00D-06 7.1
740
d= 0,ls=0.0,diis 6 -390.2106868986 -4.68D-07 1.33D-06 1.40D-08 7.6
744
Total DFT energy = -390.210686898613
745
One electron energy = -883.853339378511
746
Coulomb energy = 364.456114353024
747
Exchange-Corr. energy = -43.350680442664
748
Nuclear repulsion energy = 172.297224224349
750
Numeric. integr. density = 40.999996899631
752
Total iterative time = 7.2s
755
COSMO solvation results
756
-----------------------
758
gas phase energy = -390.1704622927
759
sol phase energy = -390.2106868986
760
(electrostatic) solvation energy = 0.0402246059 ( 25.24 kcal/mol)
762
Occupations of the irreducible representations
763
----------------------------------------------
766
-------- -------- --------
773
DFT Final Alpha Molecular Orbital Analysis
774
------------------------------------------
776
Vector 6 Occ=1.000000D+00 E=-2.173661D+00 Symmetry=a1
777
MO Center= -4.3D-18, 3.1D-18, -1.9D+00, r^2= 2.1D-01
778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
779
----- ------------ --------------- ----- ------------ ---------------
780
2 1.026494 1 Na s 1 -0.246097 1 Na s
782
Vector 7 Occ=1.000000D+00 E=-1.109047D+00 Symmetry=a1
783
MO Center= 1.6D-32, 3.3D-18, -1.8D+00, r^2= 4.3D-01
784
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
785
----- ------------ --------------- ----- ------------ ---------------
788
Vector 8 Occ=1.000000D+00 E=-1.106486D+00 Symmetry=b1
789
MO Center= 1.3D-17, 3.2D-17, -1.9D+00, r^2= 2.4D-01
790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
791
----- ------------ --------------- ----- ------------ ---------------
794
Vector 9 Occ=1.000000D+00 E=-1.105323D+00 Symmetry=b2
795
MO Center= -1.1D-17, 4.4D-16, -1.9D+00, r^2= 2.5D-01
796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
797
----- ------------ --------------- ----- ------------ ---------------
800
Vector 10 Occ=1.000000D+00 E=-1.022228D+00 Symmetry=a1
801
MO Center= -3.9D-18, -1.1D-14, 8.8D-02, r^2= 1.3D+00
802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
803
----- ------------ --------------- ----- ------------ ---------------
804
20 0.276764 2 O s 34 0.276764 3 O s
805
24 0.271604 2 O s 38 0.271604 3 O s
806
48 0.253125 4 C s 5 -0.224975 1 Na pz
808
Vector 11 Occ=1.000000D+00 E=-9.333004D-01 Symmetry=b2
809
MO Center= -5.1D-31, 9.7D-15, 1.3D-01, r^2= 1.4D+00
810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
811
----- ------------ --------------- ----- ------------ ---------------
812
24 0.338697 2 O s 38 -0.338697 3 O s
813
20 0.331210 2 O s 34 -0.331210 3 O s
814
50 -0.254191 4 C py 19 -0.151832 2 O s
817
Vector 12 Occ=1.000000D+00 E=-7.150258D-01 Symmetry=a1
818
MO Center= 3.5D-18, 3.1D-16, 1.7D+00, r^2= 1.3D+00
819
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
820
----- ------------ --------------- ----- ------------ ---------------
821
62 0.376422 5 C s 66 0.372352 5 C s
822
51 0.214338 4 C pz 61 -0.191449 5 C s
824
Vector 13 Occ=1.000000D+00 E=-5.099683D-01 Symmetry=a1
825
MO Center= -2.3D-17, 3.7D-15, 1.2D+00, r^2= 2.7D+00
826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
827
----- ------------ --------------- ----- ------------ ---------------
828
65 0.308526 5 C pz 48 -0.271005 4 C s
829
52 -0.246441 4 C s 24 0.222894 2 O s
832
Vector 14 Occ=1.000000D+00 E=-4.450855D-01 Symmetry=b2
833
MO Center= 3.4D-16, -3.9D-16, 1.4D+00, r^2= 2.7D+00
834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
835
----- ------------ --------------- ----- ------------ ---------------
836
64 0.377245 5 C py 50 0.214610 4 C py
837
75 -0.182338 6 H s 77 0.182338 7 H s
838
68 0.170506 5 C py 23 -0.165534 2 O pz
839
37 0.165534 3 O pz 24 0.162213 2 O s
842
Vector 15 Occ=1.000000D+00 E=-4.342359D-01 Symmetry=a1
843
MO Center= 2.4D-16, 5.7D-15, 5.3D-01, r^2= 2.4D+00
844
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
845
----- ------------ --------------- ----- ------------ ---------------
846
51 0.344183 4 C pz 22 -0.301107 2 O py
847
36 0.301107 3 O py 65 -0.239432 5 C pz
848
24 0.202853 2 O s 38 0.202853 3 O s
849
26 -0.174907 2 O py 40 0.174907 3 O py
851
Vector 16 Occ=1.000000D+00 E=-4.056859D-01 Symmetry=b1
852
MO Center= -3.2D-16, 3.7D-15, 4.0D-01, r^2= 1.7D+00
853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
854
----- ------------ --------------- ----- ------------ ---------------
855
49 0.365782 4 C px 21 0.303125 2 O px
856
35 0.303125 3 O px 25 0.186752 2 O px
857
39 0.186752 3 O px 53 0.186972 4 C px
860
Vector 17 Occ=1.000000D+00 E=-3.873677D-01 Symmetry=b2
861
MO Center= -7.6D-16, -6.4D-15, 7.9D-01, r^2= 3.1D+00
862
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
863
----- ------------ --------------- ----- ------------ ---------------
864
50 0.298536 4 C py 64 -0.269505 5 C py
865
22 -0.254663 2 O py 36 -0.254663 3 O py
866
23 -0.194108 2 O pz 37 0.194108 3 O pz
867
75 0.155301 6 H s 77 -0.155301 7 H s
868
26 -0.151677 2 O py 40 -0.151677 3 O py
870
Vector 18 Occ=1.000000D+00 E=-2.643096D-01 Symmetry=a1
871
MO Center= -7.9D-17, 1.2D-14, 2.1D-01, r^2= 2.3D+00
872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
873
----- ------------ --------------- ----- ------------ ---------------
874
23 0.405372 2 O pz 37 0.405372 3 O pz
875
27 0.283140 2 O pz 41 0.283140 3 O pz
876
65 0.239969 5 C pz 66 -0.237653 5 C s
879
Vector 19 Occ=1.000000D+00 E=-2.629882D-01 Symmetry=a2
880
MO Center= 4.2D-16, 6.0D-15, -7.9D-03, r^2= 1.9D+00
881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
882
----- ------------ --------------- ----- ------------ ---------------
883
21 0.456529 2 O px 35 -0.456529 3 O px
884
25 0.355823 2 O px 39 -0.355823 3 O px
886
Vector 20 Occ=1.000000D+00 E=-2.433840D-01 Symmetry=b2
887
MO Center= -2.2D-16, -1.7D-14, 7.9D-02, r^2= 2.1D+00
888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
889
----- ------------ --------------- ----- ------------ ---------------
890
23 -0.335988 2 O pz 37 0.335988 3 O pz
891
22 0.320867 2 O py 36 0.320867 3 O py
892
26 0.260130 2 O py 40 0.260130 3 O py
893
27 -0.227249 2 O pz 41 0.227249 3 O pz
896
Vector 21 Occ=1.000000D+00 E=-2.300948D-01 Symmetry=b1
897
MO Center= -1.3D-16, -1.1D-14, 1.6D+00, r^2= 1.9D+00
898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
899
----- ------------ --------------- ----- ------------ ---------------
900
63 0.549477 5 C px 67 0.467429 5 C px
901
21 -0.208935 2 O px 35 -0.208935 3 O px
902
25 -0.155644 2 O px 39 -0.155644 3 O px
904
Vector 22 Occ=0.000000D+00 E=-1.413721D-03 Symmetry=a1
905
MO Center= -3.2D-15, -7.9D-15, -2.3D+00, r^2= 9.1D+00
906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
907
----- ------------ --------------- ----- ------------ ---------------
908
10 1.153389 1 Na s 66 -0.200877 5 C s
911
Vector 23 Occ=0.000000D+00 E= 3.034736D-02 Symmetry=b1
912
MO Center= -5.6D-15, 9.8D-16, -1.9D+00, r^2= 1.4D+01
913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
914
----- ------------ --------------- ----- ------------ ---------------
915
11 1.021632 1 Na px 53 -0.159634 4 C px
918
Vector 24 Occ=0.000000D+00 E= 3.163810D-02 Symmetry=b2
919
MO Center= -3.0D-16, 7.1D-15, -2.0D+00, r^2= 1.5D+01
920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
921
----- ------------ --------------- ----- ------------ ---------------
924
Vector 25 Occ=0.000000D+00 E= 3.687906D-02 Symmetry=a1
925
MO Center= 9.5D-15, -3.5D-17, -1.5D+00, r^2= 1.6D+01
926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
927
----- ------------ --------------- ----- ------------ ---------------
928
13 1.229377 1 Na pz 10 0.487149 1 Na s
929
6 -0.377379 1 Na s 9 -0.256729 1 Na pz
930
66 -0.248143 5 C s 24 -0.173260 2 O s
933
Vector 26 Occ=0.000000D+00 E= 8.253062D-02 Symmetry=b1
934
MO Center= 1.3D-15, 9.3D-16, 5.2D-01, r^2= 2.7D+00
935
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
936
----- ------------ --------------- ----- ------------ ---------------
937
53 0.634938 4 C px 49 0.574052 4 C px
938
67 -0.360093 5 C px 25 -0.337570 2 O px
939
39 -0.337570 3 O px 21 -0.297849 2 O px
940
35 -0.297849 3 O px 11 0.261197 1 Na px
941
63 -0.233125 5 C px 7 -0.158216 1 Na px
943
Vector 27 Occ=0.000000D+00 E= 1.362966D-01 Symmetry=a1
944
MO Center= -2.5D-15, 4.4D-15, -2.9D+00, r^2= 9.2D+00
945
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
946
----- ------------ --------------- ----- ------------ ---------------
947
6 1.932796 1 Na s 10 -1.673271 1 Na s
948
9 -0.507235 1 Na pz 13 0.399218 1 Na pz
951
Vector 28 Occ=0.000000D+00 E= 1.537809D-01 Symmetry=a1
952
MO Center= 1.2D-16, -4.1D-16, 2.3D+00, r^2= 4.7D+00
953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
954
----- ------------ --------------- ----- ------------ ---------------
955
66 1.781334 5 C s 76 -1.408748 6 H s
956
78 -1.408748 7 H s 69 0.711892 5 C pz
957
10 0.356266 1 Na s 13 0.252832 1 Na pz
958
65 0.248955 5 C pz 62 0.173501 5 C s
961
Vector 29 Occ=0.000000D+00 E= 1.706591D-01 Symmetry=b2
962
MO Center= 1.6D-16, 1.2D-15, 1.1D+00, r^2= 9.0D+00
963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
964
----- ------------ --------------- ----- ------------ ---------------
965
76 1.307857 6 H s 78 -1.307857 7 H s
966
68 1.198758 5 C py 8 0.833700 1 Na py
967
12 -0.454875 1 Na py 64 0.338127 5 C py
970
Vector 30 Occ=0.000000D+00 E= 1.796340D-01 Symmetry=b1
971
MO Center= 4.0D-16, -1.8D-16, -1.9D+00, r^2= 7.8D+00
972
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
973
----- ------------ --------------- ----- ------------ ---------------
974
7 1.387648 1 Na px 11 -0.858936 1 Na px
977
Vector 31 Occ=0.000000D+00 E= 2.054529D-01 Symmetry=b2
978
MO Center= -5.1D-16, 5.0D-15, -5.6D-01, r^2= 1.1D+01
979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
980
----- ------------ --------------- ----- ------------ ---------------
981
8 1.205910 1 Na py 76 -1.002434 6 H s
982
78 1.002434 7 H s 68 -0.883072 5 C py
983
12 -0.711951 1 Na py 64 -0.265813 5 C py
984
24 0.178728 2 O s 38 -0.178728 3 O s
987
Vector 32 Occ=0.000000D+00 E= 2.367571D-01 Symmetry=a1
988
MO Center= -9.3D-16, -1.6D-14, -6.8D-01, r^2= 8.2D+00
989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
990
----- ------------ --------------- ----- ------------ ---------------
991
9 1.526388 1 Na pz 52 1.393950 4 C s
992
66 -1.400855 5 C s 6 1.064324 1 Na s
993
55 1.014177 4 C pz 69 1.010552 5 C pz
994
13 -0.731646 1 Na pz 10 -0.597484 1 Na s
995
24 -0.391247 2 O s 38 -0.391247 3 O s
997
Vector 33 Occ=0.000000D+00 E= 2.851313D-01 Symmetry=a1
998
MO Center= 8.5D-17, -8.2D-16, 8.2D-01, r^2= 5.7D+00
999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1000
----- ------------ --------------- ----- ------------ ---------------
1001
52 2.833584 4 C s 69 1.882227 5 C pz
1002
66 -1.474376 5 C s 55 1.112811 4 C pz
1003
9 -0.766469 1 Na pz 6 -0.522490 1 Na s
1004
76 -0.362660 6 H s 78 -0.362660 7 H s
1005
27 -0.359552 2 O pz 41 -0.359552 3 O pz
1007
Vector 34 Occ=0.000000D+00 E= 3.727094D-01 Symmetry=a1
1008
MO Center= -5.4D-17, -2.8D-14, -2.2D-02, r^2= 3.5D+00
1009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1010
----- ------------ --------------- ----- ------------ ---------------
1011
55 1.902633 4 C pz 52 -1.425512 4 C s
1012
66 -1.015497 5 C s 24 0.994747 2 O s
1013
38 0.994747 3 O s 69 0.987591 5 C pz
1014
26 0.762507 2 O py 40 -0.762507 3 O py
1015
51 0.442264 4 C pz 9 0.362479 1 Na pz
1017
Vector 35 Occ=0.000000D+00 E= 3.882536D-01 Symmetry=b2
1018
MO Center= 5.0D-17, 4.2D-14, 6.7D-01, r^2= 4.5D+00
1019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1020
----- ------------ --------------- ----- ------------ ---------------
1021
54 2.625298 4 C py 24 1.580800 2 O s
1022
38 -1.580800 3 O s 68 -1.009487 5 C py
1023
76 -0.783792 6 H s 78 0.783792 7 H s
1024
26 0.506439 2 O py 40 0.506439 3 O py
1025
27 0.468520 2 O pz 41 -0.468520 3 O pz
1027
Vector 36 Occ=0.000000D+00 E= 4.174410D-01 Symmetry=a2
1028
MO Center= 2.3D-16, 5.4D-16, -1.9D+00, r^2= 2.8D+00
1029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1030
----- ------------ --------------- ----- ------------ ---------------
1031
14 1.001185 1 Na d -2
1033
Vector 37 Occ=0.000000D+00 E= 4.246496D-01 Symmetry=b1
1034
MO Center= -8.9D-15, 4.4D-15, -1.7D+00, r^2= 3.1D+00
1035
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1036
----- ------------ --------------- ----- ------------ ---------------
1037
17 0.975764 1 Na d 1 49 0.230529 4 C px
1040
Vector 38 Occ=0.000000D+00 E= 4.253159D-01 Symmetry=a1
1041
MO Center= 9.8D-15, -1.3D-14, -1.5D+00, r^2= 4.0D+00
1042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1043
----- ------------ --------------- ----- ------------ ---------------
1044
18 0.934097 1 Na d 2 55 0.729767 4 C pz
1045
69 0.689964 5 C pz 66 -0.562141 5 C s
1046
24 0.319006 2 O s 38 0.319006 3 O s
1047
16 0.268668 1 Na d 0 51 0.232733 4 C pz
1048
26 0.216786 2 O py 40 -0.216786 3 O py
1050
Vector 39 Occ=0.000000D+00 E= 5.410840D-01 Symmetry=b1
1051
MO Center= 1.4D-16, -1.1D-17, 1.8D+00, r^2= 2.5D+00
1052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1053
----- ------------ --------------- ----- ------------ ---------------
1054
67 -1.018351 5 C px 63 0.982484 5 C px
1055
49 0.358420 4 C px 53 -0.242559 4 C px
1059
DFT Final Beta Molecular Orbital Analysis
1060
-----------------------------------------
1062
Vector 6 Occ=1.000000D+00 E=-2.173656D+00 Symmetry=a1
1063
MO Center= -2.6D-18, -2.4D-18, -1.9D+00, r^2= 2.1D-01
1064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1065
----- ------------ --------------- ----- ------------ ---------------
1066
2 1.026495 1 Na s 1 -0.246097 1 Na s
1068
Vector 7 Occ=1.000000D+00 E=-1.108902D+00 Symmetry=a1
1069
MO Center= -1.1D-16, 1.4D-15, -1.8D+00, r^2= 4.1D-01
1070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1071
----- ------------ --------------- ----- ------------ ---------------
1074
Vector 8 Occ=1.000000D+00 E=-1.106442D+00 Symmetry=b1
1075
MO Center= 3.3D-17, -2.1D-17, -1.9D+00, r^2= 2.4D-01
1076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1077
----- ------------ --------------- ----- ------------ ---------------
1080
Vector 9 Occ=1.000000D+00 E=-1.105317D+00 Symmetry=b2
1081
MO Center= 1.8D-18, -3.9D-16, -1.9D+00, r^2= 2.5D-01
1082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1083
----- ------------ --------------- ----- ------------ ---------------
1086
Vector 10 Occ=1.000000D+00 E=-1.018642D+00 Symmetry=a1
1087
MO Center= 6.5D-17, 6.4D-15, 9.1D-02, r^2= 1.3D+00
1088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1089
----- ------------ --------------- ----- ------------ ---------------
1090
20 0.275413 2 O s 34 0.275413 3 O s
1091
24 0.271166 2 O s 38 0.271166 3 O s
1092
48 0.256389 4 C s 5 -0.217296 1 Na pz
1094
Vector 11 Occ=1.000000D+00 E=-9.285536D-01 Symmetry=b2
1095
MO Center= -1.7D-16, -8.3D-15, 1.3D-01, r^2= 1.4D+00
1096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1097
----- ------------ --------------- ----- ------------ ---------------
1098
24 0.337251 2 O s 38 -0.337251 3 O s
1099
20 0.329408 2 O s 34 -0.329408 3 O s
1100
50 -0.257057 4 C py 19 -0.151373 2 O s
1103
Vector 12 Occ=1.000000D+00 E=-6.826045D-01 Symmetry=a1
1104
MO Center= -3.0D-17, 1.1D-15, 1.7D+00, r^2= 1.4D+00
1105
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1106
----- ------------ --------------- ----- ------------ ---------------
1107
62 0.355822 5 C s 66 0.307905 5 C s
1108
51 0.230114 4 C pz 61 -0.182012 5 C s
1110
Vector 13 Occ=1.000000D+00 E=-5.018400D-01 Symmetry=a1
1111
MO Center= -7.6D-17, 5.0D-15, 1.2D+00, r^2= 2.8D+00
1112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1113
----- ------------ --------------- ----- ------------ ---------------
1114
65 -0.287640 5 C pz 48 0.271241 4 C s
1115
52 0.237119 4 C s 24 -0.228456 2 O s
1118
Vector 14 Occ=1.000000D+00 E=-4.382971D-01 Symmetry=b2
1119
MO Center= 9.7D-17, -4.8D-14, 1.3D+00, r^2= 2.8D+00
1120
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1121
----- ------------ --------------- ----- ------------ ---------------
1122
64 0.350907 5 C py 50 0.230401 4 C py
1123
75 -0.181284 6 H s 77 0.181284 7 H s
1124
23 -0.176543 2 O pz 37 0.176543 3 O pz
1125
24 0.174875 2 O s 38 -0.174875 3 O s
1127
Vector 15 Occ=1.000000D+00 E=-4.302442D-01 Symmetry=a1
1128
MO Center= 5.0D-16, 5.0D-14, 5.9D-01, r^2= 2.5D+00
1129
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1130
----- ------------ --------------- ----- ------------ ---------------
1131
51 0.350742 4 C pz 22 -0.294973 2 O py
1132
36 0.294973 3 O py 65 -0.240982 5 C pz
1133
24 0.197028 2 O s 38 0.197028 3 O s
1134
26 -0.172417 2 O py 40 0.172417 3 O py
1136
Vector 16 Occ=1.000000D+00 E=-3.913948D-01 Symmetry=b1
1137
MO Center= -5.0D-16, 1.7D-15, 2.9D-01, r^2= 1.6D+00
1138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1139
----- ------------ --------------- ----- ------------ ---------------
1140
49 0.382770 4 C px 21 0.310049 2 O px
1141
35 0.310049 3 O px 53 0.205838 4 C px
1142
25 0.193853 2 O px 39 0.193853 3 O px
1144
Vector 17 Occ=1.000000D+00 E=-3.835560D-01 Symmetry=b2
1145
MO Center= -1.8D-16, -6.4D-15, 9.2D-01, r^2= 3.2D+00
1146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1147
----- ------------ --------------- ----- ------------ ---------------
1148
50 0.287047 4 C py 64 -0.279465 5 C py
1149
22 -0.247273 2 O py 36 -0.247273 3 O py
1150
23 -0.183294 2 O pz 37 0.183294 3 O pz
1151
75 0.171127 6 H s 77 -0.171127 7 H s
1152
76 0.169265 6 H s 78 -0.169265 7 H s
1154
Vector 18 Occ=1.000000D+00 E=-2.588239D-01 Symmetry=a1
1155
MO Center= -1.2D-16, 2.9D-14, 2.1D-01, r^2= 2.3D+00
1156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1157
----- ------------ --------------- ----- ------------ ---------------
1158
23 0.404913 2 O pz 37 0.404913 3 O pz
1159
27 0.283000 2 O pz 41 0.283000 3 O pz
1160
65 0.236242 5 C pz 66 -0.226837 5 C s
1163
Vector 19 Occ=1.000000D+00 E=-2.471299D-01 Symmetry=a2
1164
MO Center= -3.9D-16, -3.3D-15, -7.5D-03, r^2= 1.9D+00
1165
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1166
----- ------------ --------------- ----- ------------ ---------------
1167
21 0.451526 2 O px 35 -0.451526 3 O px
1168
25 0.360829 2 O px 39 -0.360829 3 O px
1170
Vector 20 Occ=1.000000D+00 E=-2.411494D-01 Symmetry=b2
1171
MO Center= 3.9D-16, -3.1D-14, 8.3D-02, r^2= 2.1D+00
1172
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1173
----- ------------ --------------- ----- ------------ ---------------
1174
23 -0.335068 2 O pz 37 0.335068 3 O pz
1175
22 0.320393 2 O py 36 0.320393 3 O py
1176
26 0.260444 2 O py 40 0.260444 3 O py
1177
27 -0.227342 2 O pz 41 0.227342 3 O pz
1180
Vector 21 Occ=0.000000D+00 E=-8.909165D-02 Symmetry=b1
1181
MO Center= -3.4D-17, -3.1D-16, 1.5D+00, r^2= 2.1D+00
1182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1183
----- ------------ --------------- ----- ------------ ---------------
1184
67 0.485778 5 C px 63 0.450989 5 C px
1185
21 -0.216810 2 O px 35 -0.216810 3 O px
1186
25 -0.184256 2 O px 39 -0.184256 3 O px
1189
Vector 22 Occ=0.000000D+00 E=-1.092188D-03 Symmetry=a1
1190
MO Center= -1.2D-16, -1.3D-16, -2.3D+00, r^2= 9.0D+00
1191
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1192
----- ------------ --------------- ----- ------------ ---------------
1193
10 1.152788 1 Na s 2 -0.194598 1 Na s
1196
Vector 23 Occ=0.000000D+00 E= 3.069386D-02 Symmetry=b1
1197
MO Center= 6.7D-16, 4.3D-16, -1.9D+00, r^2= 1.4D+01
1198
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1199
----- ------------ --------------- ----- ------------ ---------------
1202
Vector 24 Occ=0.000000D+00 E= 3.171602D-02 Symmetry=b2
1203
MO Center= -1.5D-16, 2.9D-15, -2.0D+00, r^2= 1.5D+01
1204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1205
----- ------------ --------------- ----- ------------ ---------------
1208
Vector 25 Occ=0.000000D+00 E= 3.763835D-02 Symmetry=a1
1209
MO Center= -4.2D-16, -4.1D-15, -1.5D+00, r^2= 1.6D+01
1210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1211
----- ------------ --------------- ----- ------------ ---------------
1212
13 1.233668 1 Na pz 10 0.502039 1 Na s
1213
6 -0.379622 1 Na s 9 -0.256628 1 Na pz
1214
66 -0.246037 5 C s 24 -0.176328 2 O s
1217
Vector 26 Occ=0.000000D+00 E= 1.059546D-01 Symmetry=b1
1218
MO Center= -2.4D-16, 1.8D-15, 7.6D-01, r^2= 2.7D+00
1219
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1220
----- ------------ --------------- ----- ------------ ---------------
1221
53 0.623762 4 C px 49 0.557704 4 C px
1222
67 -0.489774 5 C px 25 -0.325084 2 O px
1223
39 -0.325084 3 O px 21 -0.275677 2 O px
1224
35 -0.275677 3 O px 63 -0.271778 5 C px
1227
Vector 27 Occ=0.000000D+00 E= 1.363669D-01 Symmetry=a1
1228
MO Center= -1.2D-15, 1.2D-14, -3.0D+00, r^2= 9.2D+00
1229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1230
----- ------------ --------------- ----- ------------ ---------------
1231
6 1.931277 1 Na s 10 -1.676296 1 Na s
1232
9 -0.514186 1 Na pz 13 0.397254 1 Na pz
1234
Vector 28 Occ=0.000000D+00 E= 1.649009D-01 Symmetry=a1
1235
MO Center= 4.3D-16, -5.4D-14, 2.3D+00, r^2= 4.7D+00
1236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1237
----- ------------ --------------- ----- ------------ ---------------
1238
66 1.679721 5 C s 76 -1.428458 6 H s
1239
78 -1.428458 7 H s 69 0.838145 5 C pz
1240
10 0.290523 1 Na s 65 0.263687 5 C pz
1241
13 0.208824 1 Na pz 9 0.203146 1 Na pz
1242
62 0.172835 5 C s 55 0.170478 4 C pz
1244
Vector 29 Occ=0.000000D+00 E= 1.735837D-01 Symmetry=b2
1245
MO Center= -3.7D-16, 3.3D-14, 7.6D-01, r^2= 9.6D+00
1246
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1247
----- ------------ --------------- ----- ------------ ---------------
1248
76 1.241524 6 H s 78 -1.241524 7 H s
1249
68 1.148198 5 C py 8 0.915749 1 Na py
1250
12 -0.504273 1 Na py 64 0.319189 5 C py
1253
Vector 30 Occ=0.000000D+00 E= 1.804208D-01 Symmetry=b1
1254
MO Center= 1.4D-15, 6.4D-16, -1.9D+00, r^2= 7.8D+00
1255
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1256
----- ------------ --------------- ----- ------------ ---------------
1257
7 1.388496 1 Na px 11 -0.859383 1 Na px
1260
Vector 31 Occ=0.000000D+00 E= 2.074552D-01 Symmetry=b2
1261
MO Center= -7.2D-16, 1.5D-14, -2.6D-01, r^2= 1.1D+01
1262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1263
----- ------------ --------------- ----- ------------ ---------------
1264
8 1.144814 1 Na py 76 -1.095676 6 H s
1265
78 1.095676 7 H s 68 -0.974609 5 C py
1266
12 -0.677567 1 Na py 64 -0.287923 5 C py
1267
24 0.172530 2 O s 38 -0.172530 3 O s
1268
4 -0.166957 1 Na py 54 0.159855 4 C py
1270
Vector 32 Occ=0.000000D+00 E= 2.417123D-01 Symmetry=a1
1271
MO Center= -1.0D-15, -1.3D-14, -8.7D-01, r^2= 8.2D+00
1272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1273
----- ------------ --------------- ----- ------------ ---------------
1274
9 1.574285 1 Na pz 66 -1.355250 5 C s
1275
52 1.152421 4 C s 6 1.118802 1 Na s
1276
55 0.877450 4 C pz 69 0.782432 5 C pz
1277
13 -0.776851 1 Na pz 10 -0.644493 1 Na s
1278
24 -0.385736 2 O s 38 -0.385736 3 O s
1280
Vector 33 Occ=0.000000D+00 E= 2.914924D-01 Symmetry=a1
1281
MO Center= 3.0D-16, 1.7D-16, 1.1D+00, r^2= 5.0D+00
1282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1283
----- ------------ --------------- ----- ------------ ---------------
1284
52 3.030087 4 C s 69 1.948573 5 C pz
1285
66 -1.668576 5 C s 55 1.167615 4 C pz
1286
9 -0.632529 1 Na pz 6 -0.415512 1 Na s
1287
27 -0.358650 2 O pz 41 -0.358650 3 O pz
1288
76 -0.290489 6 H s 78 -0.290489 7 H s
1290
Vector 34 Occ=0.000000D+00 E= 3.735884D-01 Symmetry=a1
1291
MO Center= -2.2D-16, -6.6D-14, -4.4D-04, r^2= 3.6D+00
1292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1293
----- ------------ --------------- ----- ------------ ---------------
1294
55 1.941236 4 C pz 52 -1.340382 4 C s
1295
66 -1.073051 5 C s 69 1.034128 5 C pz
1296
24 0.985037 2 O s 38 0.985037 3 O s
1297
26 0.756822 2 O py 40 -0.756822 3 O py
1298
51 0.444300 4 C pz 9 0.363383 1 Na pz
1300
Vector 35 Occ=0.000000D+00 E= 3.893269D-01 Symmetry=b2
1301
MO Center= -1.3D-17, 7.9D-14, 6.7D-01, r^2= 4.5D+00
1302
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1303
----- ------------ --------------- ----- ------------ ---------------
1304
54 2.636619 4 C py 24 1.587554 2 O s
1305
38 -1.587554 3 O s 68 -1.035544 5 C py
1306
76 -0.801174 6 H s 78 0.801174 7 H s
1307
26 0.507427 2 O py 40 0.507427 3 O py
1308
27 0.468646 2 O pz 41 -0.468646 3 O pz
1310
Vector 36 Occ=0.000000D+00 E= 4.177877D-01 Symmetry=a2
1311
MO Center= 1.3D-15, 6.9D-16, -1.9D+00, r^2= 2.8D+00
1312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1313
----- ------------ --------------- ----- ------------ ---------------
1314
14 1.001829 1 Na d -2
1316
Vector 37 Occ=0.000000D+00 E= 4.255921D-01 Symmetry=b1
1317
MO Center= -4.1D-14, 3.9D-15, -1.7D+00, r^2= 3.1D+00
1318
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1319
----- ------------ --------------- ----- ------------ ---------------
1320
17 0.975160 1 Na d 1 53 -0.235778 4 C px
1323
Vector 38 Occ=0.000000D+00 E= 4.256340D-01 Symmetry=a1
1324
MO Center= 4.1D-14, -1.4D-14, -1.5D+00, r^2= 4.1D+00
1325
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1326
----- ------------ --------------- ----- ------------ ---------------
1327
18 0.933524 1 Na d 2 55 0.754143 4 C pz
1328
69 0.699341 5 C pz 66 -0.582653 5 C s
1329
24 0.328071 2 O s 38 0.328071 3 O s
1330
16 0.266572 1 Na d 0 51 0.239835 4 C pz
1331
26 0.223319 2 O py 40 -0.223319 3 O py
1333
Vector 39 Occ=0.000000D+00 E= 5.595808D-01 Symmetry=b2
1334
MO Center= -9.0D-17, -3.8D-14, -1.5D+00, r^2= 4.1D+00
1335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1336
----- ------------ --------------- ----- ------------ ---------------
1337
15 1.258898 1 Na d -1 54 -0.922890 4 C py
1338
8 0.560313 1 Na py 27 -0.459588 2 O pz
1339
41 0.459588 3 O pz 23 -0.243537 2 O pz
1340
37 0.243537 3 O pz 76 0.218063 6 H s
1341
78 -0.218063 7 H s 68 0.181431 5 C py
1344
alpha - beta orbital overlaps
1345
-----------------------------
1348
alpha 1 2 3 4 5 6 7 8 9 10
1349
beta 1 2 3 4 5 6 7 8 9 10
1350
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
1353
alpha 11 12 13 14 15 16 17 18 19 20
1354
beta 11 12 13 14 15 16 17 18 19 20
1355
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
1358
alpha 21 22 23 24 25 26 27 28 29 30
1359
beta 21 22 23 24 25 26 27 28 29 30
1360
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
1363
alpha 31 32 33 34 35 36 37 38 39 40
1364
beta 31 32 33 34 35 36 37 38 41 39
1365
overlap 0.998 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.966 1.000
1368
alpha 41 42 43 44 45 46 47 48 49 50
1369
beta 40 42 43 44 45 46 47 48 49 50
1370
overlap 0.937 0.937 1.000 0.969 0.998 1.000 0.883 0.881 1.000 0.992
1373
alpha 51 52 53 54 55 56 57 58 59 60
1374
beta 51 53 52 54 55 56 57 58 59 60
1375
overlap 1.000 0.997 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.994
1378
alpha 61 62 63 64 65 66 67 68 69 70
1379
beta 61 62 63 64 65 66 67 68 69 70
1380
overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.989 0.997 1.000
1383
alpha 71 72 73 74 75 76 77 78
1384
beta 71 72 73 74 75 76 77 78
1385
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
1387
--------------------------
1388
Expectation value of S2:
1389
--------------------------
1390
<S2> = 0.7546 (Exact = 0.7500)
1395
x = 0.00000000 y = 0.00000000 z = -0.16346425
1397
moments of inertia (a.u.)
1399
684.043116106410 0.000000000000 0.000000000000
1400
0.000000000000 531.780189603025 0.000000000000
1401
0.000000000000 0.000000000000 152.262926503384
1403
Multipole analysis of the density
1404
---------------------------------
1406
L x y z total alpha beta nuclear
1407
- - - - ----- ----- ---- -------
1408
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
1410
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1411
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1412
1 0 0 1 -2.249766 -2.769004 0.519238 0.000000
1414
2 2 0 0 -20.401771 -11.225605 -9.176166 0.000000
1415
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1416
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1417
2 0 2 0 -26.400863 -53.429609 -52.250229 79.278974
1418
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1419
2 0 0 2 -6.136399 -152.000987 -138.651839 284.516427
1422
Parallel integral file used 30 records with 0 large values
1426
NWChem DFT Gradient Module
1427
--------------------------
1432
wavefunction = open shell
1437
DFT ENERGY GRADIENTS
1439
atom coordinates gradient
1441
1 na 0.000000 0.000000 -3.556692 0.000000 0.000000 0.014948
1442
2 o 0.000000 -2.135724 -0.033939 0.000000 -0.000755 -0.005887
1443
3 o 0.000000 2.135724 -0.033939 0.000000 0.000755 -0.005887
1444
4 c 0.000000 0.000000 1.104449 0.000000 0.000000 -0.002059
1445
5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.001264
1446
6 h 0.000000 -1.774524 4.898210 0.000000 -0.000104 -0.001190
1447
7 h 0.000000 1.774524 4.898210 0.000000 0.000104 -0.001190
1449
----------------------------------------
1450
| Time | 1-e(secs) | 2-e(secs) |
1451
----------------------------------------
1452
| CPU | 0.11 | 2.41 |
1453
----------------------------------------
1454
| WALL | 0.12 | 2.42 |
1455
----------------------------------------
1457
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
1458
@ ---- ---------------- -------- -------- -------- -------- -------- --------
1459
@ 0 -390.21068690 0.0D+00 0.00463 0.00146 0.00000 0.00000 13.3
1467
Units are Angstrom for bonds and degrees for angles
1469
Type Name I J K L M Value Gradient
1470
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1471
1 Stretch 1 2 2.18000 -0.00440
1472
2 Stretch 1 3 2.18000 -0.00440
1473
3 Stretch 1 4 2.46657 -0.00463
1474
4 Stretch 2 4 1.28070 0.00099
1475
5 Stretch 3 4 1.28070 0.00099
1476
6 Stretch 4 5 1.46554 -0.00112
1477
7 Stretch 5 6 1.08425 -0.00050
1478
8 Stretch 5 7 1.08425 -0.00050
1479
9 Bend 1 2 4 86.83160 -0.00118
1480
10 Bend 1 3 4 86.83160 -0.00118
1481
11 Bend 1 4 2 61.94140 -0.00039
1482
12 Bend 1 4 3 61.94140 -0.00039
1483
13 Bend 2 1 3 62.45400 0.00313
1484
14 Bend 2 1 4 31.22700 0.00157
1485
15 Bend 2 4 3 123.88280 -0.00078
1486
16 Bend 2 4 5 118.05860 0.00039
1487
17 Bend 3 1 4 31.22700 0.00157
1488
18 Bend 3 4 5 118.05860 0.00039
1489
19 Bend 4 5 6 119.99436 -0.00039
1490
20 Bend 4 5 7 119.99436 -0.00039
1491
21 Bend 6 5 7 120.01129 0.00078
1492
22 Torsion 1 2 4 3 0.00000 0.00000
1493
23 Torsion 1 2 4 5 180.00000 0.00000
1494
24 Torsion 1 3 4 2 0.00000 0.00000
1495
25 Torsion 1 3 4 5 180.00000 0.00000
1496
26 Torsion 2 1 3 4 0.00000 0.00000
1497
27 Torsion 2 1 4 3 180.00000 0.00000
1498
28 Torsion 2 1 5 6 0.00000 0.00000
1499
29 Torsion 2 1 5 7 180.00000 0.00000
1500
30 Torsion 2 4 1 3 180.00000 0.00000
1501
31 Torsion 2 4 5 6 0.00000 0.00000
1502
32 Torsion 2 4 5 7 180.00000 0.00000
1503
33 Torsion 3 1 2 4 0.00000 0.00000
1504
34 Torsion 3 1 5 6 180.00000 0.00000
1505
35 Torsion 3 1 5 7 0.00000 0.00000
1506
36 Torsion 3 4 5 6 180.00000 0.00000
1507
37 Torsion 3 4 5 7 0.00000 0.00000
1508
38 Torsion 1 4 6 5 180.00000 0.00000
1509
39 Torsion 1 4 7 5 180.00000 0.00000
1520
dielectric constant -eps- = 78.40
1521
charge screening approach = 1
1522
screen = (eps-1)/(eps ) = 0.98724
1523
-lineq- algorithm = 1
1525
-bem- high level = 3
1526
-bem- from -octahedral-
1527
solvent radius (ang.) = 0.500
1538
solvent accessible surface
1539
--------------------------
1541
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1542
1 0.00000000 0.00000000 -3.57304596 1.755
1543
2 0.00000000 -2.13018319 -0.03377637 1.720
1544
3 0.00000000 2.13018319 -0.03377637 1.720
1545
4 0.00000000 0.00000000 1.10262368 2.000
1546
5 0.00000000 0.00000000 3.87477559 2.000
1547
6 0.00000000 -1.77175613 4.90670947 1.300
1548
7 0.00000000 1.77175613 4.90670947 1.300
1549
number of segments per atom = 32
1550
number of points per atom = 128
1552
----------------------
1560
number of -cosmo- surface points = 104
1561
molecular surface = 92.898 angstrom**2
1562
molecular volume = 54.975 angstrom**3
1563
G(cav/disp) = 1.324 kcal/mol
1564
...... end of -cosmo- initialization ......
1567
Caching 1-el integrals
1571
SCF calculation type: DFT
1572
Wavefunction type: spin polarized.
1574
No. of electrons : 41
1575
Alpha electrons : 21
1578
Spin multiplicity: 2
1579
Use of symmetry is: on ; symmetry adaption is: on
1580
Maximum number of iterations: 30
1581
AO basis - number of functions: 78
1582
number of shells: 36
1583
Convergence on energy requested: 1.00D-06
1584
Convergence on density requested: 1.00D-05
1585
Convergence on gradient requested: 5.00D-04
1589
B3LYP Method XC Potential
1590
Hartree-Fock (Exact) Exchange 0.200
1591
Slater Exchange Functional 0.800 local
1592
Becke 1988 Exchange Functional 0.720 non-local
1593
Lee-Yang-Parr Correlation Functional 0.810
1594
VWN I RPA Correlation Functional 0.190 local
1598
Grid used for XC integration: medium
1599
Radial quadrature: Mura-Knowles
1600
Angular quadrature: Lebedev.
1601
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1602
--- ---------- --------- --------- ---------
1608
Number of quadrature shells: 280
1609
Spatial weights used: Erf1
1611
Convergence Information
1612
-----------------------
1613
Convergence aids based upon iterative change in
1614
total energy or number of iterations.
1615
Levelshifting, if invoked, occurs when the
1616
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1617
DIIS, if invoked, will attempt to extrapolate
1618
using up to (NFOCK): 10 stored Fock matrices.
1620
Damping( 0%) Levelshifting(0.5) DIIS
1621
--------------- ------------------- ---------------
1622
dE on: start ASAP start
1623
dE off: 2 iters 30 iters 30 iters
1626
Screening Tolerance Information
1627
-------------------------------
1628
Density screening/tol_rho: 1.00D-10
1629
AO Gaussian exp screening on grid/accAOfunc: 14
1630
CD Gaussian exp screening on grid/accCDfunc: 20
1631
XC Gaussian exp screening on grid/accXCfunc: 20
1632
Schwarz screening/accCoul: 1.00D-08
1635
Loading old vectors from job with title :
1640
Symmetry analysis of molecular orbitals - initial alpha
1641
-------------------------------------------------------
1643
Numbering of irreducible representations:
1649
1 a1 2 b2 3 a1 4 a1 5 a1
1650
6 a1 7 a1 8 b1 9 b2 10 a1
1651
11 b2 12 a1 13 a1 14 b2 15 a1
1652
16 b1 17 b2 18 a1 19 a2 20 b2
1653
21 b1 22 a1 23 b1 24 b2 25 a1
1654
26 b1 27 a1 28 a1 29 b2 30 b1
1658
Symmetry analysis of molecular orbitals - initial beta
1659
------------------------------------------------------
1661
Numbering of irreducible representations:
1667
1 a1 2 b2 3 a1 4 a1 5 a1
1668
6 a1 7 a1 8 b1 9 b2 10 a1
1669
11 b2 12 a1 13 a1 14 b2 15 a1
1670
16 b1 17 b2 18 a1 19 a2 20 b2
1671
21 b1 22 a1 23 b1 24 b2 25 a1
1672
26 b1 27 a1 28 a1 29 b2 30 b1
1675
Time after variat. SCF: 10.7
1676
Time prior to 1st pass: 10.7
1678
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
1679
Record size in doubles = 65536 No. of integs per rec = 43688
1680
Max. records in memory = 14 Max. records in file = 2207
1681
No. of bits per label = 8 No. of bits per value = 64
1684
#quartets = 1.209D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0%
1687
File balance: exchanges= 0 moved= 0 time= 0.0
1690
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
1691
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1692
Max. records in memory = 12 Max. recs in file = 11774
1695
Memory utilization after 1st SCF pass:
1696
Heap Space remaining (MW): 12.04 12037244
1697
Stack Space remaining (MW): 13.11 13106339
1699
convergence iter energy DeltaE RMS-Dens Diis-err time
1700
---------------- ----- ----------------- --------- --------- --------- ------
1702
d= 0,ls=0.0,diis 1 -390.1674257086 -5.62D+02 1.68D-03 2.53D-03 11.7
1704
d= 0,ls=0.0,diis 2 -390.1700023461 -2.58D-03 4.26D-04 9.82D-04 12.0
1706
d= 0,ls=0.0,diis 3 -390.1703497853 -3.47D-04 1.30D-04 2.06D-04 12.4
1708
d= 0,ls=0.0,diis 4 -390.1704149638 -6.52D-05 4.35D-05 4.09D-05 12.8
1710
d= 0,ls=0.0,diis 5 -390.1704300765 -1.51D-05 1.28D-05 1.76D-06 13.2
1713
d= 0,ls=0.0,diis 6 -390.1704309044 -8.28D-07 1.89D-06 1.08D-08 13.5
1715
d= 0,ls=0.0,diis 7 -390.1704309178 -1.34D-08 6.81D-07 1.32D-09 13.9
1718
Memory utilization after 1st SCF pass:
1719
Heap Space remaining (MW): 12.04 12037244
1720
Stack Space remaining (MW): 13.11 13106339
1722
convergence iter energy DeltaE RMS-Dens Diis-err time
1723
---------------- ----- ----------------- --------- --------- --------- ------
1724
COSMO solvation phase
1725
d= 0,ls=0.0,diis 1 -390.2077527295 -3.73D-02 1.50D-03 2.28D-03 14.4
1727
d= 0,ls=0.0,diis 2 -390.2106293739 -2.88D-03 3.48D-04 7.03D-04 14.9
1729
d= 0,ls=0.0,diis 3 -390.2108099955 -1.81D-04 1.35D-04 2.96D-04 15.4
1731
d= 0,ls=0.0,diis 4 -390.2109086556 -9.87D-05 4.16D-05 3.48D-05 15.9
1733
d= 0,ls=0.0,diis 5 -390.2109225854 -1.39D-05 9.60D-06 1.01D-06 16.4
1735
d= 0,ls=0.0,diis 6 -390.2109230582 -4.73D-07 1.31D-06 1.37D-08 17.0
1739
Total DFT energy = -390.210923058234
1740
One electron energy = -883.716364490038
1741
Coulomb energy = 364.388775546152
1742
Exchange-Corr. energy = -43.353108334194
1743
Nuclear repulsion energy = 172.226045731758
1745
Numeric. integr. density = 40.999997421237
1747
Total iterative time = 6.3s
1750
COSMO solvation results
1751
-----------------------
1753
gas phase energy = -390.1704309178
1754
sol phase energy = -390.2109230582
1755
(electrostatic) solvation energy = 0.0404921404 ( 25.41 kcal/mol)
1757
Occupations of the irreducible representations
1758
----------------------------------------------
1761
-------- -------- --------
1768
DFT Final Alpha Molecular Orbital Analysis
1769
------------------------------------------
1771
Vector 6 Occ=1.000000D+00 E=-2.174116D+00 Symmetry=a1
1772
MO Center= -6.6D-19, 2.9D-18, -1.9D+00, r^2= 2.1D-01
1773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1774
----- ------------ --------------- ----- ------------ ---------------
1775
2 1.026517 1 Na s 1 -0.246099 1 Na s
1777
Vector 7 Occ=1.000000D+00 E=-1.109349D+00 Symmetry=a1
1778
MO Center= -7.8D-17, 2.1D-16, -1.8D+00, r^2= 4.3D-01
1779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1780
----- ------------ --------------- ----- ------------ ---------------
1783
Vector 8 Occ=1.000000D+00 E=-1.106946D+00 Symmetry=b1
1784
MO Center= 7.0D-18, 1.3D-18, -1.9D+00, r^2= 2.4D-01
1785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1786
----- ------------ --------------- ----- ------------ ---------------
1789
Vector 9 Occ=1.000000D+00 E=-1.105781D+00 Symmetry=b2
1790
MO Center= -4.3D-17, 3.2D-16, -1.9D+00, r^2= 2.5D-01
1791
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1792
----- ------------ --------------- ----- ------------ ---------------
1795
Vector 10 Occ=1.000000D+00 E=-1.023561D+00 Symmetry=a1
1796
MO Center= 6.4D-17, 1.3D-14, 8.8D-02, r^2= 1.3D+00
1797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1798
----- ------------ --------------- ----- ------------ ---------------
1799
20 0.276736 2 O s 34 0.276736 3 O s
1800
24 0.271031 2 O s 38 0.271031 3 O s
1801
48 0.253649 4 C s 5 -0.223096 1 Na pz
1803
Vector 11 Occ=1.000000D+00 E=-9.339566D-01 Symmetry=b2
1804
MO Center= -1.7D-30, -1.3D-14, 1.3D-01, r^2= 1.4D+00
1805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1806
----- ------------ --------------- ----- ------------ ---------------
1807
24 0.337748 2 O s 38 -0.337748 3 O s
1808
20 0.331047 2 O s 34 -0.331047 3 O s
1809
50 -0.255679 4 C py 19 -0.151790 2 O s
1812
Vector 12 Occ=1.000000D+00 E=-7.142902D-01 Symmetry=a1
1813
MO Center= 4.6D-18, -2.0D-16, 1.7D+00, r^2= 1.3D+00
1814
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1815
----- ------------ --------------- ----- ------------ ---------------
1816
62 0.376541 5 C s 66 0.372799 5 C s
1817
51 0.214273 4 C pz 61 -0.191515 5 C s
1819
Vector 13 Occ=1.000000D+00 E=-5.097472D-01 Symmetry=a1
1820
MO Center= -3.6D-17, 4.2D-16, 1.2D+00, r^2= 2.7D+00
1821
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1822
----- ------------ --------------- ----- ------------ ---------------
1823
65 0.309224 5 C pz 48 -0.270269 4 C s
1824
52 -0.245037 4 C s 24 0.222353 2 O s
1827
Vector 14 Occ=1.000000D+00 E=-4.442366D-01 Symmetry=b2
1828
MO Center= -1.5D-16, -1.1D-14, 1.4D+00, r^2= 2.7D+00
1829
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1830
----- ------------ --------------- ----- ------------ ---------------
1831
64 0.374449 5 C py 50 0.217090 4 C py
1832
75 -0.180789 6 H s 77 0.180789 7 H s
1833
68 0.170111 5 C py 23 -0.167692 2 O pz
1834
37 0.167692 3 O pz 24 0.163821 2 O s
1837
Vector 15 Occ=1.000000D+00 E=-4.345180D-01 Symmetry=a1
1838
MO Center= -4.6D-16, 1.5D-14, 5.3D-01, r^2= 2.4D+00
1839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1840
----- ------------ --------------- ----- ------------ ---------------
1841
51 0.343204 4 C pz 22 -0.301992 2 O py
1842
36 0.301992 3 O py 65 -0.237520 5 C pz
1843
24 0.204105 2 O s 38 0.204105 3 O s
1844
26 -0.175262 2 O py 40 0.175262 3 O py
1846
Vector 16 Occ=1.000000D+00 E=-4.061927D-01 Symmetry=b1
1847
MO Center= 4.2D-16, 5.2D-15, 4.0D-01, r^2= 1.7D+00
1848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1849
----- ------------ --------------- ----- ------------ ---------------
1850
49 0.366119 4 C px 21 0.303495 2 O px
1851
35 0.303495 3 O px 25 0.186782 2 O px
1852
39 0.186782 3 O px 53 0.186651 4 C px
1855
Vector 17 Occ=1.000000D+00 E=-3.872930D-01 Symmetry=b2
1856
MO Center= 1.1D-16, -5.0D-16, 8.1D-01, r^2= 3.1D+00
1857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1858
----- ------------ --------------- ----- ------------ ---------------
1859
50 0.296444 4 C py 64 -0.272885 5 C py
1860
22 -0.253438 2 O py 36 -0.253438 3 O py
1861
23 -0.192574 2 O pz 37 0.192574 3 O pz
1862
75 0.156890 6 H s 77 -0.156890 7 H s
1863
26 -0.150839 2 O py 40 -0.150839 3 O py
1865
Vector 18 Occ=1.000000D+00 E=-2.641861D-01 Symmetry=a1
1866
MO Center= 1.1D-16, 1.6D-14, 2.1D-01, r^2= 2.3D+00
1867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1868
----- ------------ --------------- ----- ------------ ---------------
1869
23 0.404854 2 O pz 37 0.404854 3 O pz
1870
27 0.282663 2 O pz 41 0.282663 3 O pz
1871
65 0.241035 5 C pz 66 -0.238004 5 C s
1874
Vector 19 Occ=1.000000D+00 E=-2.627522D-01 Symmetry=a2
1875
MO Center= -4.6D-17, 2.8D-16, -7.6D-03, r^2= 1.8D+00
1876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1877
----- ------------ --------------- ----- ------------ ---------------
1878
21 0.456583 2 O px 35 -0.456583 3 O px
1879
25 0.355911 2 O px 39 -0.355911 3 O px
1881
Vector 20 Occ=1.000000D+00 E=-2.429296D-01 Symmetry=b2
1882
MO Center= -2.6D-16, -2.1D-14, 8.0D-02, r^2= 2.1D+00
1883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1884
----- ------------ --------------- ----- ------------ ---------------
1885
23 -0.335762 2 O pz 37 0.335762 3 O pz
1886
22 0.321298 2 O py 36 0.321298 3 O py
1887
26 0.260240 2 O py 40 0.260240 3 O py
1888
27 -0.227189 2 O pz 41 0.227189 3 O pz
1891
Vector 21 Occ=1.000000D+00 E=-2.297894D-01 Symmetry=b1
1892
MO Center= -2.3D-17, -7.1D-15, 1.6D+00, r^2= 1.9D+00
1893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1894
----- ------------ --------------- ----- ------------ ---------------
1895
63 0.550227 5 C px 67 0.468442 5 C px
1896
21 -0.207607 2 O px 35 -0.207607 3 O px
1897
25 -0.154707 2 O px 39 -0.154707 3 O px
1899
Vector 22 Occ=0.000000D+00 E=-1.447447D-03 Symmetry=a1
1900
MO Center= 2.6D-15, 9.6D-15, -2.3D+00, r^2= 9.1D+00
1901
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1902
----- ------------ --------------- ----- ------------ ---------------
1903
10 1.151512 1 Na s 66 -0.199933 5 C s
1906
Vector 23 Occ=0.000000D+00 E= 3.035309D-02 Symmetry=b1
1907
MO Center= -3.0D-15, -8.8D-18, -1.9D+00, r^2= 1.4D+01
1908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1909
----- ------------ --------------- ----- ------------ ---------------
1910
11 1.021930 1 Na px 53 -0.157340 4 C px
1913
Vector 24 Occ=0.000000D+00 E= 3.162336D-02 Symmetry=b2
1914
MO Center= -9.1D-17, -1.1D-14, -2.0D+00, r^2= 1.5D+01
1915
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1916
----- ------------ --------------- ----- ------------ ---------------
1919
Vector 25 Occ=0.000000D+00 E= 3.696783D-02 Symmetry=a1
1920
MO Center= 1.5D-16, 6.8D-17, -1.5D+00, r^2= 1.6D+01
1921
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1922
----- ------------ --------------- ----- ------------ ---------------
1923
13 1.229266 1 Na pz 10 0.487405 1 Na s
1924
6 -0.376065 1 Na s 9 -0.255455 1 Na pz
1925
66 -0.248966 5 C s 24 -0.173313 2 O s
1928
Vector 26 Occ=0.000000D+00 E= 8.379733D-02 Symmetry=b1
1929
MO Center= 4.3D-16, 1.0D-15, 5.2D-01, r^2= 2.6D+00
1930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1931
----- ------------ --------------- ----- ------------ ---------------
1932
53 0.636898 4 C px 49 0.574641 4 C px
1933
67 -0.359003 5 C px 25 -0.339150 2 O px
1934
39 -0.339150 3 O px 21 -0.298177 2 O px
1935
35 -0.298177 3 O px 11 0.259941 1 Na px
1936
63 -0.232132 5 C px 7 -0.161616 1 Na px
1938
Vector 27 Occ=0.000000D+00 E= 1.361384D-01 Symmetry=a1
1939
MO Center= -4.9D-15, 9.6D-15, -2.9D+00, r^2= 9.2D+00
1940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1941
----- ------------ --------------- ----- ------------ ---------------
1942
6 1.936835 1 Na s 10 -1.676515 1 Na s
1943
9 -0.501510 1 Na pz 13 0.396640 1 Na pz
1945
Vector 28 Occ=0.000000D+00 E= 1.537601D-01 Symmetry=a1
1946
MO Center= -1.2D-16, 5.9D-14, 2.3D+00, r^2= 4.7D+00
1947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1948
----- ------------ --------------- ----- ------------ ---------------
1949
66 1.789200 5 C s 76 -1.409100 6 H s
1950
78 -1.409100 7 H s 69 0.708750 5 C pz
1951
10 0.355363 1 Na s 13 0.254025 1 Na pz
1952
65 0.248314 5 C pz 62 0.173788 5 C s
1955
Vector 29 Occ=0.000000D+00 E= 1.706527D-01 Symmetry=b2
1956
MO Center= -3.7D-16, -5.3D-14, 1.1D+00, r^2= 9.0D+00
1957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1958
----- ------------ --------------- ----- ------------ ---------------
1959
76 1.302388 6 H s 78 -1.302388 7 H s
1960
68 1.192529 5 C py 8 0.834869 1 Na py
1961
12 -0.456968 1 Na py 64 0.338555 5 C py
1964
Vector 30 Occ=0.000000D+00 E= 1.795810D-01 Symmetry=b1
1965
MO Center= 4.2D-15, -7.4D-17, -1.9D+00, r^2= 7.8D+00
1966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1967
----- ------------ --------------- ----- ------------ ---------------
1968
7 1.386728 1 Na px 11 -0.858997 1 Na px
1971
Vector 31 Occ=0.000000D+00 E= 2.051218D-01 Symmetry=b2
1972
MO Center= -6.7D-16, -1.4D-14, -5.6D-01, r^2= 1.1D+01
1973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1974
----- ------------ --------------- ----- ------------ ---------------
1975
8 1.203051 1 Na py 76 -1.000409 6 H s
1976
78 1.000409 7 H s 68 -0.880740 5 C py
1977
12 -0.710846 1 Na py 64 -0.266403 5 C py
1978
4 -0.176353 1 Na py 24 0.176945 2 O s
1981
Vector 32 Occ=0.000000D+00 E= 2.365023D-01 Symmetry=a1
1982
MO Center= 5.3D-17, 3.5D-15, -7.0D-01, r^2= 8.2D+00
1983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1984
----- ------------ --------------- ----- ------------ ---------------
1985
9 1.523936 1 Na pz 52 1.381757 4 C s
1986
66 -1.381845 5 C s 6 1.050529 1 Na s
1987
55 1.009563 4 C pz 69 1.008882 5 C pz
1988
13 -0.728850 1 Na pz 10 -0.587310 1 Na s
1989
24 -0.385043 2 O s 38 -0.385043 3 O s
1991
Vector 33 Occ=0.000000D+00 E= 2.855511D-01 Symmetry=a1
1992
MO Center= -1.2D-16, 1.1D-15, 8.3D-01, r^2= 5.6D+00
1993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1994
----- ------------ --------------- ----- ------------ ---------------
1995
52 2.835019 4 C s 69 1.894283 5 C pz
1996
66 -1.473844 5 C s 55 1.126166 4 C pz
1997
9 -0.758166 1 Na pz 6 -0.515063 1 Na s
1998
76 -0.372265 6 H s 78 -0.372265 7 H s
1999
27 -0.360572 2 O pz 41 -0.360572 3 O pz
2001
Vector 34 Occ=0.000000D+00 E= 3.747778D-01 Symmetry=a1
2002
MO Center= 1.7D-17, -9.7D-14, -5.3D-02, r^2= 3.5D+00
2003
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2004
----- ------------ --------------- ----- ------------ ---------------
2005
55 1.898766 4 C pz 52 -1.478884 4 C s
2006
24 1.011141 2 O s 38 1.011141 3 O s
2007
66 -0.995228 5 C s 69 0.965868 5 C pz
2008
26 0.766688 2 O py 40 -0.766688 3 O py
2009
51 0.432820 4 C pz 9 0.355977 1 Na pz
2011
Vector 35 Occ=0.000000D+00 E= 3.889393D-01 Symmetry=b2
2012
MO Center= 1.4D-17, 1.0D-13, 6.6D-01, r^2= 4.5D+00
2013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2014
----- ------------ --------------- ----- ------------ ---------------
2015
54 2.632802 4 C py 24 1.588097 2 O s
2016
38 -1.588097 3 O s 68 -1.004033 5 C py
2017
76 -0.781789 6 H s 78 0.781789 7 H s
2018
26 0.504141 2 O py 40 0.504141 3 O py
2019
27 0.468742 2 O pz 41 -0.468742 3 O pz
2021
Vector 36 Occ=0.000000D+00 E= 4.172350D-01 Symmetry=a2
2022
MO Center= 1.3D-15, 1.4D-15, -1.9D+00, r^2= 2.8D+00
2023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2024
----- ------------ --------------- ----- ------------ ---------------
2025
14 1.000833 1 Na d -2
2027
Vector 37 Occ=0.000000D+00 E= 4.241921D-01 Symmetry=b1
2028
MO Center= -2.1D-15, 4.0D-15, -1.7D+00, r^2= 3.1D+00
2029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2030
----- ------------ --------------- ----- ------------ ---------------
2031
17 0.974632 1 Na d 1 53 -0.232995 4 C px
2034
Vector 38 Occ=0.000000D+00 E= 4.253066D-01 Symmetry=a1
2035
MO Center= 2.7D-15, -1.3D-14, -1.5D+00, r^2= 4.1D+00
2036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2037
----- ------------ --------------- ----- ------------ ---------------
2038
18 0.931674 1 Na d 2 55 0.762311 4 C pz
2039
69 0.703229 5 C pz 66 -0.573258 5 C s
2040
24 0.339964 2 O s 38 0.339964 3 O s
2041
16 0.262495 1 Na d 0 51 0.240129 4 C pz
2042
26 0.232652 2 O py 40 -0.232652 3 O py
2044
Vector 39 Occ=0.000000D+00 E= 5.412111D-01 Symmetry=b1
2045
MO Center= 5.9D-17, 7.6D-17, 1.8D+00, r^2= 2.5D+00
2046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2047
----- ------------ --------------- ----- ------------ ---------------
2048
67 -1.017045 5 C px 63 0.982169 5 C px
2049
49 0.359621 4 C px 53 -0.244539 4 C px
2053
DFT Final Beta Molecular Orbital Analysis
2054
-----------------------------------------
2056
Vector 6 Occ=1.000000D+00 E=-2.174112D+00 Symmetry=a1
2057
MO Center= -1.2D-17, -1.5D-18, -1.9D+00, r^2= 2.1D-01
2058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2059
----- ------------ --------------- ----- ------------ ---------------
2060
2 1.026518 1 Na s 1 -0.246099 1 Na s
2062
Vector 7 Occ=1.000000D+00 E=-1.109209D+00 Symmetry=a1
2063
MO Center= 3.7D-16, 1.2D-15, -1.8D+00, r^2= 4.1D-01
2064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2065
----- ------------ --------------- ----- ------------ ---------------
2068
Vector 8 Occ=1.000000D+00 E=-1.106903D+00 Symmetry=b1
2069
MO Center= -3.3D-16, -4.2D-17, -1.9D+00, r^2= 2.4D-01
2070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2071
----- ------------ --------------- ----- ------------ ---------------
2074
Vector 9 Occ=1.000000D+00 E=-1.105776D+00 Symmetry=b2
2075
MO Center= 1.3D-17, -4.2D-16, -1.9D+00, r^2= 2.5D-01
2076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2077
----- ------------ --------------- ----- ------------ ---------------
2080
Vector 10 Occ=1.000000D+00 E=-1.020029D+00 Symmetry=a1
2081
MO Center= -2.7D-17, -6.7D-16, 9.1D-02, r^2= 1.3D+00
2082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2083
----- ------------ --------------- ----- ------------ ---------------
2084
20 0.275403 2 O s 34 0.275403 3 O s
2085
24 0.270605 2 O s 38 0.270605 3 O s
2086
48 0.256871 4 C s 5 -0.215481 1 Na pz
2088
Vector 11 Occ=1.000000D+00 E=-9.292858D-01 Symmetry=b2
2089
MO Center= -2.5D-16, 2.1D-16, 1.3D-01, r^2= 1.4D+00
2090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2091
----- ------------ --------------- ----- ------------ ---------------
2092
24 0.336308 2 O s 38 -0.336308 3 O s
2093
20 0.329267 2 O s 34 -0.329267 3 O s
2094
50 -0.258509 4 C py 19 -0.151335 2 O s
2097
Vector 12 Occ=1.000000D+00 E=-6.818024D-01 Symmetry=a1
2098
MO Center= -9.2D-17, -4.0D-16, 1.7D+00, r^2= 1.4D+00
2099
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2100
----- ------------ --------------- ----- ------------ ---------------
2101
62 0.355867 5 C s 66 0.308282 5 C s
2102
51 0.230175 4 C pz 61 -0.182043 5 C s
2104
Vector 13 Occ=1.000000D+00 E=-5.016365D-01 Symmetry=a1
2105
MO Center= -8.8D-17, 5.1D-15, 1.2D+00, r^2= 2.8D+00
2106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2107
----- ------------ --------------- ----- ------------ ---------------
2108
65 -0.288374 5 C pz 48 0.270585 4 C s
2109
52 0.235787 4 C s 24 -0.227949 2 O s
2112
Vector 14 Occ=1.000000D+00 E=-4.375076D-01 Symmetry=b2
2113
MO Center= 1.2D-16, -3.0D-15, 1.3D+00, r^2= 2.8D+00
2114
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2115
----- ------------ --------------- ----- ------------ ---------------
2116
64 0.347515 5 C py 50 0.233223 4 C py
2117
23 -0.178912 2 O pz 37 0.178912 3 O pz
2118
75 -0.179325 6 H s 77 0.179325 7 H s
2119
24 0.176598 2 O s 38 -0.176598 3 O s
2121
Vector 15 Occ=1.000000D+00 E=-4.305732D-01 Symmetry=a1
2122
MO Center= 1.2D-16, 1.4D-15, 5.8D-01, r^2= 2.5D+00
2123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2124
----- ------------ --------------- ----- ------------ ---------------
2125
51 0.349807 4 C pz 22 -0.295904 2 O py
2126
36 0.295904 3 O py 65 -0.239149 5 C pz
2127
24 0.198255 2 O s 38 0.198255 3 O s
2128
26 -0.172793 2 O py 40 0.172793 3 O py
2130
Vector 16 Occ=1.000000D+00 E=-3.920693D-01 Symmetry=b1
2131
MO Center= -5.1D-16, 4.8D-15, 2.9D-01, r^2= 1.6D+00
2132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2133
----- ------------ --------------- ----- ------------ ---------------
2134
49 0.382893 4 C px 21 0.310348 2 O px
2135
35 0.310348 3 O px 53 0.205249 4 C px
2136
25 0.193792 2 O px 39 0.193792 3 O px
2138
Vector 17 Occ=1.000000D+00 E=-3.834248D-01 Symmetry=b2
2139
MO Center= -1.9D-16, -1.0D-15, 9.4D-01, r^2= 3.2D+00
2140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2141
----- ------------ --------------- ----- ------------ ---------------
2142
50 0.284424 4 C py 64 -0.283098 5 C py
2143
22 -0.245748 2 O py 36 -0.245748 3 O py
2144
23 -0.181344 2 O pz 37 0.181344 3 O pz
2145
75 0.173000 6 H s 77 -0.173000 7 H s
2146
76 0.170925 6 H s 78 -0.170925 7 H s
2148
Vector 18 Occ=1.000000D+00 E=-2.586816D-01 Symmetry=a1
2149
MO Center= -2.4D-16, 3.0D-14, 2.1D-01, r^2= 2.3D+00
2150
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2151
----- ------------ --------------- ----- ------------ ---------------
2152
23 0.404410 2 O pz 37 0.404410 3 O pz
2153
27 0.282518 2 O pz 41 0.282518 3 O pz
2154
65 0.237245 5 C pz 66 -0.227034 5 C s
2157
Vector 19 Occ=1.000000D+00 E=-2.471144D-01 Symmetry=a2
2158
MO Center= 4.9D-16, -5.7D-15, -7.2D-03, r^2= 1.9D+00
2159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2160
----- ------------ --------------- ----- ------------ ---------------
2161
21 0.451649 2 O px 35 -0.451649 3 O px
2162
25 0.360855 2 O px 39 -0.360855 3 O px
2164
Vector 20 Occ=1.000000D+00 E=-2.407297D-01 Symmetry=b2
2165
MO Center= -4.1D-16, -3.3D-14, 8.3D-02, r^2= 2.1D+00
2166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2167
----- ------------ --------------- ----- ------------ ---------------
2168
23 -0.334849 2 O pz 37 0.334849 3 O pz
2169
22 0.320825 2 O py 36 0.320825 3 O py
2170
26 0.260539 2 O py 40 0.260539 3 O py
2171
27 -0.227280 2 O pz 41 0.227280 3 O pz
2174
Vector 21 Occ=0.000000D+00 E=-8.840138D-02 Symmetry=b1
2175
MO Center= 8.4D-17, -7.3D-16, 1.5D+00, r^2= 2.1D+00
2176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2177
----- ------------ --------------- ----- ------------ ---------------
2178
67 0.487358 5 C px 63 0.451584 5 C px
2179
21 -0.215665 2 O px 35 -0.215665 3 O px
2180
25 -0.183530 2 O px 39 -0.183530 3 O px
2183
Vector 22 Occ=0.000000D+00 E=-1.126107D-03 Symmetry=a1
2184
MO Center= -6.4D-15, 3.0D-15, -2.3D+00, r^2= 9.0D+00
2185
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2186
----- ------------ --------------- ----- ------------ ---------------
2187
10 1.150962 1 Na s 2 -0.194817 1 Na s
2190
Vector 23 Occ=0.000000D+00 E= 3.068612D-02 Symmetry=b1
2191
MO Center= 2.2D-15, 1.5D-16, -1.9D+00, r^2= 1.4D+01
2192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2193
----- ------------ --------------- ----- ------------ ---------------
2196
Vector 24 Occ=0.000000D+00 E= 3.169926D-02 Symmetry=b2
2197
MO Center= -2.9D-16, 5.5D-15, -2.0D+00, r^2= 1.5D+01
2198
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2199
----- ------------ --------------- ----- ------------ ---------------
2202
Vector 25 Occ=0.000000D+00 E= 3.772371D-02 Symmetry=a1
2203
MO Center= 4.9D-15, -7.2D-15, -1.5D+00, r^2= 1.6D+01
2204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2205
----- ------------ --------------- ----- ------------ ---------------
2206
13 1.233573 1 Na pz 10 0.502205 1 Na s
2207
6 -0.378350 1 Na s 9 -0.255428 1 Na pz
2208
66 -0.246657 5 C s 24 -0.176326 2 O s
2211
Vector 26 Occ=0.000000D+00 E= 1.070579D-01 Symmetry=b1
2212
MO Center= -8.8D-16, 9.9D-16, 7.5D-01, r^2= 2.7D+00
2213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2214
----- ------------ --------------- ----- ------------ ---------------
2215
53 0.625586 4 C px 49 0.558444 4 C px
2216
67 -0.488495 5 C px 25 -0.326577 2 O px
2217
39 -0.326577 3 O px 21 -0.276066 2 O px
2218
35 -0.276066 3 O px 63 -0.270592 5 C px
2221
Vector 27 Occ=0.000000D+00 E= 1.362092D-01 Symmetry=a1
2222
MO Center= -2.0D-15, -4.3D-15, -3.0D+00, r^2= 9.2D+00
2223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2224
----- ------------ --------------- ----- ------------ ---------------
2225
6 1.935219 1 Na s 10 -1.679235 1 Na s
2226
9 -0.508349 1 Na pz 13 0.394903 1 Na pz
2228
Vector 28 Occ=0.000000D+00 E= 1.649460D-01 Symmetry=a1
2229
MO Center= 1.5D-17, -2.4D-16, 2.3D+00, r^2= 4.7D+00
2230
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2231
----- ------------ --------------- ----- ------------ ---------------
2232
66 1.688928 5 C s 76 -1.429646 6 H s
2233
78 -1.429646 7 H s 69 0.835193 5 C pz
2234
10 0.291518 1 Na s 65 0.263101 5 C pz
2235
13 0.209748 1 Na pz 9 0.197728 1 Na pz
2236
62 0.173132 5 C s 55 0.163688 4 C pz
2238
Vector 29 Occ=0.000000D+00 E= 1.735928D-01 Symmetry=b2
2239
MO Center= -3.4D-18, 5.3D-15, 7.5D-01, r^2= 9.7D+00
2240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2241
----- ------------ --------------- ----- ------------ ---------------
2242
76 1.234788 6 H s 78 -1.234788 7 H s
2243
68 1.140931 5 C py 8 0.918186 1 Na py
2244
12 -0.507157 1 Na py 64 0.319217 5 C py
2247
Vector 30 Occ=0.000000D+00 E= 1.803545D-01 Symmetry=b1
2248
MO Center= 2.3D-15, 5.9D-16, -1.9D+00, r^2= 7.8D+00
2249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2250
----- ------------ --------------- ----- ------------ ---------------
2251
7 1.387527 1 Na px 11 -0.859344 1 Na px
2254
Vector 31 Occ=0.000000D+00 E= 2.071461D-01 Symmetry=b2
2255
MO Center= -4.6D-16, 2.0D-15, -2.5D-01, r^2= 1.1D+01
2256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2257
----- ------------ --------------- ----- ------------ ---------------
2258
8 1.140704 1 Na py 76 -1.094875 6 H s
2259
78 1.094875 7 H s 68 -0.973385 5 C py
2260
12 -0.675671 1 Na py 64 -0.288978 5 C py
2261
24 0.170740 2 O s 38 -0.170740 3 O s
2262
4 -0.166745 1 Na py 54 0.159711 4 C py
2264
Vector 32 Occ=0.000000D+00 E= 2.414241D-01 Symmetry=a1
2265
MO Center= -2.5D-16, -3.3D-15, -8.9D-01, r^2= 8.2D+00
2266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2267
----- ------------ --------------- ----- ------------ ---------------
2268
9 1.571093 1 Na pz 66 -1.339471 5 C s
2269
52 1.143243 4 C s 6 1.104650 1 Na s
2270
55 0.874468 4 C pz 69 0.782526 5 C pz
2271
13 -0.773773 1 Na pz 10 -0.634241 1 Na s
2272
24 -0.379359 2 O s 38 -0.379359 3 O s
2274
Vector 33 Occ=0.000000D+00 E= 2.919760D-01 Symmetry=a1
2275
MO Center= -2.1D-17, -4.5D-16, 1.1D+00, r^2= 5.0D+00
2276
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2277
----- ------------ --------------- ----- ------------ ---------------
2278
52 3.029876 4 C s 69 1.961629 5 C pz
2279
66 -1.667455 5 C s 55 1.182252 4 C pz
2280
9 -0.625355 1 Na pz 6 -0.409737 1 Na s
2281
27 -0.359763 2 O pz 41 -0.359763 3 O pz
2282
76 -0.301087 6 H s 78 -0.301087 7 H s
2284
Vector 34 Occ=0.000000D+00 E= 3.756016D-01 Symmetry=a1
2285
MO Center= 3.9D-17, 4.8D-16, -3.6D-02, r^2= 3.6D+00
2286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2287
----- ------------ --------------- ----- ------------ ---------------
2288
55 1.934673 4 C pz 52 -1.398806 4 C s
2289
66 -1.048007 5 C s 69 1.008909 5 C pz
2290
24 1.001753 2 O s 38 1.001753 3 O s
2291
26 0.761208 2 O py 40 -0.761208 3 O py
2292
51 0.434675 4 C pz 9 0.356800 1 Na pz
2294
Vector 35 Occ=0.000000D+00 E= 3.900035D-01 Symmetry=b2
2295
MO Center= -1.0D-16, -3.2D-15, 6.7D-01, r^2= 4.5D+00
2296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2297
----- ------------ --------------- ----- ------------ ---------------
2298
54 2.644204 4 C py 24 1.594872 2 O s
2299
38 -1.594872 3 O s 68 -1.030219 5 C py
2300
76 -0.799240 6 H s 78 0.799240 7 H s
2301
26 0.505124 2 O py 40 0.505124 3 O py
2302
27 0.468851 2 O pz 41 -0.468851 3 O pz
2304
Vector 36 Occ=0.000000D+00 E= 4.175696D-01 Symmetry=a2
2305
MO Center= 8.3D-16, 7.0D-16, -1.9D+00, r^2= 2.8D+00
2306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2307
----- ------------ --------------- ----- ------------ ---------------
2308
14 1.001459 1 Na d -2
2310
Vector 37 Occ=0.000000D+00 E= 4.251211D-01 Symmetry=b1
2311
MO Center= -2.3D-15, 3.7D-15, -1.7D+00, r^2= 3.1D+00
2312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2313
----- ------------ --------------- ----- ------------ ---------------
2314
17 0.974050 1 Na d 1 53 -0.239097 4 C px
2317
Vector 38 Occ=0.000000D+00 E= 4.256389D-01 Symmetry=a1
2318
MO Center= 2.9D-15, -1.1D-14, -1.5D+00, r^2= 4.1D+00
2319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2320
----- ------------ --------------- ----- ------------ ---------------
2321
18 0.930845 1 Na d 2 55 0.788389 4 C pz
2322
69 0.713754 5 C pz 66 -0.594741 5 C s
2323
24 0.349635 2 O s 38 0.349635 3 O s
2324
16 0.260270 1 Na d 0 51 0.247386 4 C pz
2325
26 0.239615 2 O py 40 -0.239615 3 O py
2327
Vector 39 Occ=0.000000D+00 E= 5.584401D-01 Symmetry=b2
2328
MO Center= -6.8D-18, -2.9D-14, -1.5D+00, r^2= 4.1D+00
2329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2330
----- ------------ --------------- ----- ------------ ---------------
2331
15 1.252871 1 Na d -1 54 -0.958216 4 C py
2332
8 0.549162 1 Na py 27 -0.458644 2 O pz
2333
41 0.458644 3 O pz 23 -0.242682 2 O pz
2334
37 0.242682 3 O pz 76 0.219117 6 H s
2335
78 -0.219117 7 H s 68 0.183239 5 C py
2338
alpha - beta orbital overlaps
2339
-----------------------------
2342
alpha 1 2 3 4 5 6 7 8 9 10
2343
beta 1 2 3 4 5 6 7 8 9 10
2344
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
2347
alpha 11 12 13 14 15 16 17 18 19 20
2348
beta 11 12 13 14 15 16 17 18 19 20
2349
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
2352
alpha 21 22 23 24 25 26 27 28 29 30
2353
beta 21 22 23 24 25 26 27 28 29 30
2354
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
2357
alpha 31 32 33 34 35 36 37 38 39 40
2358
beta 31 32 33 34 35 36 37 38 41 39
2359
overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.966 1.000
2362
alpha 41 42 43 44 45 46 47 48 49 50
2363
beta 40 42 43 44 45 46 47 48 49 50
2364
overlap 0.938 0.937 1.000 0.968 0.998 1.000 0.931 0.927 1.000 0.992
2367
alpha 51 52 53 54 55 56 57 58 59 60
2368
beta 51 53 52 54 55 56 57 58 59 60
2369
overlap 1.000 0.997 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.993
2372
alpha 61 62 63 64 65 66 67 68 69 70
2373
beta 61 62 63 64 65 66 67 68 69 70
2374
overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.989 0.997 1.000
2377
alpha 71 72 73 74 75 76 77 78
2378
beta 71 72 73 74 75 76 77 78
2379
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
2381
--------------------------
2382
Expectation value of S2:
2383
--------------------------
2384
<S2> = 0.7545 (Exact = 0.7500)
2389
x = 0.00000000 y = 0.00000000 z = -0.16797415
2391
moments of inertia (a.u.)
2393
686.025396982894 0.000000000000 0.000000000000
2394
0.000000000000 534.538449724325 0.000000000000
2395
0.000000000000 0.000000000000 151.486947258569
2397
Multipole analysis of the density
2398
---------------------------------
2400
L x y z total alpha beta nuclear
2401
- - - - ----- ----- ---- -------
2402
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
2404
1 1 0 0 0.000000 0.000000 0.000000 0.000000
2405
1 0 1 0 0.000000 0.000000 0.000000 0.000000
2406
1 0 0 1 -2.273558 -2.702230 0.594785 -0.166113
2408
2 2 0 0 -20.396636 -11.224773 -9.171863 0.000000
2409
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2410
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2411
2 0 2 0 -26.382162 -53.214853 -52.048435 78.881127
2412
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2413
2 0 0 2 -6.042396 -152.703044 -139.320423 285.981070
2416
Parallel integral file used 31 records with 0 large values
2419
step= 1.00 grad=-2.7D-04 hess= 3.5D-05 energy= -390.210923 mode=downhill
2420
new step= 3.92 predicted energy= -390.211217
2427
Geometry "geometry" -> "geometry"
2428
---------------------------------
2430
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
2432
No. Tag Charge X Y Z
2433
---- ---------------- ---------- -------------- -------------- --------------
2434
1 na 11.0000 0.00000000 0.00000000 -1.91601383
2435
2 o 8.0000 0.00000000 -1.11858358 -0.01760279
2436
3 o 8.0000 0.00000000 1.11858358 -0.01760279
2437
4 c 6.0000 0.00000000 0.00000000 0.58065786
2438
5 c 6.0000 0.00000000 0.00000000 2.05175672
2439
6 h 1.0000 0.00000000 -0.93319908 2.60962365
2440
7 h 1.0000 0.00000000 0.93319908 2.60962365
2451
Effective nuclear repulsion energy (a.u.) 172.0324977338
2453
Nuclear Dipole moment (a.u.)
2454
----------------------------
2456
---------------- ---------------- ----------------
2457
0.0000000000 0.0000000000 -0.6501827844
2459
Symmetry information
2460
--------------------
2465
No. of unique centers 5
2467
Symmetry unique atoms
2480
dielectric constant -eps- = 78.40
2481
charge screening approach = 1
2482
screen = (eps-1)/(eps ) = 0.98724
2483
-lineq- algorithm = 1
2485
-bem- high level = 3
2486
-bem- from -octahedral-
2487
solvent radius (ang.) = 0.500
2498
solvent accessible surface
2499
--------------------------
2501
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
2502
1 0.00000000 0.00000000 -3.62074113 1.755
2503
2 0.00000000 -2.11381647 -0.03326444 1.720
2504
3 0.00000000 2.11381647 -0.03326444 1.720
2505
4 0.00000000 0.00000000 1.09728424 2.000
2506
5 0.00000000 0.00000000 3.87725800 2.000
2507
6 0.00000000 -1.76349056 4.93147363 1.300
2508
7 0.00000000 1.76349056 4.93147363 1.300
2509
number of segments per atom = 32
2510
number of points per atom = 128
2512
----------------------
2520
number of -cosmo- surface points = 100
2521
molecular surface = 91.736 angstrom**2
2522
molecular volume = 54.309 angstrom**3
2523
G(cav/disp) = 1.319 kcal/mol
2524
...... end of -cosmo- initialization ......
2527
Caching 1-el integrals
2531
SCF calculation type: DFT
2532
Wavefunction type: spin polarized.
2534
No. of electrons : 41
2535
Alpha electrons : 21
2538
Spin multiplicity: 2
2539
Use of symmetry is: on ; symmetry adaption is: on
2540
Maximum number of iterations: 30
2541
AO basis - number of functions: 78
2542
number of shells: 36
2543
Convergence on energy requested: 1.00D-06
2544
Convergence on density requested: 1.00D-05
2545
Convergence on gradient requested: 5.00D-04
2549
B3LYP Method XC Potential
2550
Hartree-Fock (Exact) Exchange 0.200
2551
Slater Exchange Functional 0.800 local
2552
Becke 1988 Exchange Functional 0.720 non-local
2553
Lee-Yang-Parr Correlation Functional 0.810
2554
VWN I RPA Correlation Functional 0.190 local
2558
Grid used for XC integration: medium
2559
Radial quadrature: Mura-Knowles
2560
Angular quadrature: Lebedev.
2561
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2562
--- ---------- --------- --------- ---------
2568
Number of quadrature shells: 280
2569
Spatial weights used: Erf1
2571
Convergence Information
2572
-----------------------
2573
Convergence aids based upon iterative change in
2574
total energy or number of iterations.
2575
Levelshifting, if invoked, occurs when the
2576
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2577
DIIS, if invoked, will attempt to extrapolate
2578
using up to (NFOCK): 10 stored Fock matrices.
2580
Damping( 0%) Levelshifting(0.5) DIIS
2581
--------------- ------------------- ---------------
2582
dE on: start ASAP start
2583
dE off: 2 iters 30 iters 30 iters
2586
Screening Tolerance Information
2587
-------------------------------
2588
Density screening/tol_rho: 1.00D-10
2589
AO Gaussian exp screening on grid/accAOfunc: 14
2590
CD Gaussian exp screening on grid/accCDfunc: 20
2591
XC Gaussian exp screening on grid/accXCfunc: 20
2592
Schwarz screening/accCoul: 1.00D-08
2595
Loading old vectors from job with title :
2600
Symmetry analysis of molecular orbitals - initial alpha
2601
-------------------------------------------------------
2603
Numbering of irreducible representations:
2609
1 a1 2 b2 3 a1 4 a1 5 a1
2610
6 a1 7 a1 8 b1 9 b2 10 a1
2611
11 b2 12 a1 13 a1 14 b2 15 a1
2612
16 b1 17 b2 18 a1 19 a2 20 b2
2613
21 b1 22 a1 23 b1 24 b2 25 a1
2614
26 b1 27 a1 28 a1 29 b2 30 b1
2618
Symmetry analysis of molecular orbitals - initial beta
2619
------------------------------------------------------
2621
Numbering of irreducible representations:
2627
1 a1 2 b2 3 a1 4 a1 5 a1
2628
6 a1 7 a1 8 b1 9 b2 10 a1
2629
11 b2 12 a1 13 a1 14 b2 15 a1
2630
16 b1 17 b2 18 a1 19 a2 20 b2
2631
21 b1 22 a1 23 b1 24 b2 25 a1
2632
26 b1 27 a1 28 a1 29 b2 30 b1
2635
Time after variat. SCF: 17.1
2636
Time prior to 1st pass: 17.1
2638
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
2639
Record size in doubles = 65536 No. of integs per rec = 43688
2640
Max. records in memory = 14 Max. records in file = 2207
2641
No. of bits per label = 8 No. of bits per value = 64
2644
#quartets = 1.209D+05 #integrals = 1.268D+06 #direct = 0.0% #cached =100.0%
2647
File balance: exchanges= 0 moved= 0 time= 0.0
2650
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
2651
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2652
Max. records in memory = 12 Max. recs in file = 11774
2655
Memory utilization after 1st SCF pass:
2656
Heap Space remaining (MW): 12.04 12037260
2657
Stack Space remaining (MW): 13.11 13106339
2659
convergence iter energy DeltaE RMS-Dens Diis-err time
2660
---------------- ----- ----------------- --------- --------- --------- ------
2662
d= 0,ls=0.0,diis 1 -390.1668066057 -5.62D+02 1.69D-03 2.67D-03 18.0
2664
d= 0,ls=0.0,diis 2 -390.1695125281 -2.71D-03 4.26D-04 9.28D-04 18.4
2666
d= 0,ls=0.0,diis 3 -390.1698485595 -3.36D-04 1.28D-04 1.95D-04 18.8
2668
d= 0,ls=0.0,diis 4 -390.1699128977 -6.43D-05 4.06D-05 3.52D-05 19.1
2670
d= 0,ls=0.0,diis 5 -390.1699257552 -1.29D-05 1.38D-05 2.10D-06 19.5
2673
d= 0,ls=0.0,diis 6 -390.1699267011 -9.46D-07 2.09D-06 1.35D-08 19.9
2675
d= 0,ls=0.0,diis 7 -390.1699267232 -2.21D-08 5.73D-07 9.01D-10 20.3
2678
Memory utilization after 1st SCF pass:
2679
Heap Space remaining (MW): 12.04 12037260
2680
Stack Space remaining (MW): 13.11 13106339
2682
convergence iter energy DeltaE RMS-Dens Diis-err time
2683
---------------- ----- ----------------- --------- --------- --------- ------
2684
COSMO solvation phase
2685
d= 0,ls=0.0,diis 1 -390.2078270275 -3.79D-02 1.52D-03 2.35D-03 20.8
2687
d= 0,ls=0.0,diis 2 -390.2108011715 -2.97D-03 3.50D-04 7.05D-04 21.3
2689
d= 0,ls=0.0,diis 3 -390.2109905860 -1.89D-04 1.33D-04 2.79D-04 21.8
2691
d= 0,ls=0.0,diis 4 -390.2110833934 -9.28D-05 4.16D-05 3.50D-05 22.3
2693
d= 0,ls=0.0,diis 5 -390.2110971677 -1.38D-05 9.96D-06 1.09D-06 22.8
2695
d= 0,ls=0.0,diis 6 -390.2110976720 -5.04D-07 1.30D-06 1.39D-08 23.3
2699
Total DFT energy = -390.211097672037
2700
One electron energy = -883.317942388670
2701
Coulomb energy = 364.201053679415
2702
Exchange-Corr. energy = -43.360515720110
2703
Nuclear repulsion energy = 172.032497733848
2705
Numeric. integr. density = 40.999999328525
2707
Total iterative time = 6.2s
2710
COSMO solvation results
2711
-----------------------
2713
gas phase energy = -390.1699267232
2714
sol phase energy = -390.2110976720
2715
(electrostatic) solvation energy = 0.0411709489 ( 25.84 kcal/mol)
2717
Occupations of the irreducible representations
2718
----------------------------------------------
2721
-------- -------- --------
2728
DFT Final Alpha Molecular Orbital Analysis
2729
------------------------------------------
2731
Vector 6 Occ=1.000000D+00 E=-2.175153D+00 Symmetry=a1
2732
MO Center= 1.6D-17, -3.9D-18, -1.9D+00, r^2= 2.1D-01
2733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2734
----- ------------ --------------- ----- ------------ ---------------
2735
2 1.026580 1 Na s 1 -0.246105 1 Na s
2737
Vector 7 Occ=1.000000D+00 E=-1.109935D+00 Symmetry=a1
2738
MO Center= -1.2D-16, 7.4D-16, -1.8D+00, r^2= 4.2D-01
2739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2740
----- ------------ --------------- ----- ------------ ---------------
2743
Vector 8 Occ=1.000000D+00 E=-1.107988D+00 Symmetry=b1
2744
MO Center= 1.0D-16, -2.8D-17, -1.9D+00, r^2= 2.4D-01
2745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2746
----- ------------ --------------- ----- ------------ ---------------
2749
Vector 9 Occ=1.000000D+00 E=-1.106835D+00 Symmetry=b2
2750
MO Center= -1.9D-17, -3.1D-16, -1.9D+00, r^2= 2.5D-01
2751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2752
----- ------------ --------------- ----- ------------ ---------------
2755
Vector 10 Occ=1.000000D+00 E=-1.027009D+00 Symmetry=a1
2756
MO Center= 1.1D-17, 9.9D-15, 9.0D-02, r^2= 1.3D+00
2757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2758
----- ------------ --------------- ----- ------------ ---------------
2759
20 0.276664 2 O s 34 0.276664 3 O s
2760
24 0.269404 2 O s 38 0.269404 3 O s
2761
48 0.255258 4 C s 5 -0.217246 1 Na pz
2763
Vector 11 Occ=1.000000D+00 E=-9.354235D-01 Symmetry=b2
2764
MO Center= -1.7D-19, -9.3D-15, 1.3D-01, r^2= 1.3D+00
2765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2766
----- ------------ --------------- ----- ------------ ---------------
2767
24 0.334822 2 O s 38 -0.334822 3 O s
2768
20 0.330564 2 O s 34 -0.330564 3 O s
2769
50 -0.260122 4 C py 19 -0.151663 2 O s
2772
Vector 12 Occ=1.000000D+00 E=-7.119103D-01 Symmetry=a1
2773
MO Center= 1.2D-16, 1.2D-15, 1.7D+00, r^2= 1.3D+00
2774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2775
----- ------------ --------------- ----- ------------ ---------------
2776
62 0.376891 5 C s 66 0.374215 5 C s
2777
51 0.213993 4 C pz 61 -0.191725 5 C s
2779
Vector 13 Occ=1.000000D+00 E=-5.087854D-01 Symmetry=a1
2780
MO Center= -1.5D-16, 3.8D-15, 1.2D+00, r^2= 2.7D+00
2781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2782
----- ------------ --------------- ----- ------------ ---------------
2783
65 0.311618 5 C pz 48 -0.267929 4 C s
2784
52 -0.240536 4 C s 24 0.220389 2 O s
2787
Vector 14 Occ=1.000000D+00 E=-4.415340D-01 Symmetry=b2
2788
MO Center= 5.5D-31, -2.0D-16, 1.3D+00, r^2= 2.8D+00
2789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2790
----- ------------ --------------- ----- ------------ ---------------
2791
64 0.366359 5 C py 50 0.223863 4 C py
2792
75 -0.176360 6 H s 77 0.176360 7 H s
2793
23 -0.173632 2 O pz 37 0.173632 3 O pz
2794
24 0.168433 2 O s 38 -0.168433 3 O s
2797
Vector 15 Occ=1.000000D+00 E=-4.349412D-01 Symmetry=a1
2798
MO Center= -6.0D-16, 6.1D-15, 5.0D-01, r^2= 2.4D+00
2799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2800
----- ------------ --------------- ----- ------------ ---------------
2801
51 0.340149 4 C pz 22 -0.304768 2 O py
2802
36 0.304768 3 O py 65 -0.231553 5 C pz
2803
24 0.207792 2 O s 38 0.207792 3 O s
2804
26 -0.176513 2 O py 40 0.176513 3 O py
2806
Vector 16 Occ=1.000000D+00 E=-4.071887D-01 Symmetry=b1
2807
MO Center= 2.4D-16, 4.7D-15, 3.9D-01, r^2= 1.7D+00
2808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2809
----- ------------ --------------- ----- ------------ ---------------
2810
49 0.367206 4 C px 21 0.304481 2 O px
2811
35 0.304481 3 O px 25 0.186744 2 O px
2812
39 0.186744 3 O px 53 0.185526 4 C px
2815
Vector 17 Occ=1.000000D+00 E=-3.866689D-01 Symmetry=b2
2816
MO Center= -1.2D-30, -5.3D-15, 8.7D-01, r^2= 3.1D+00
2817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2818
----- ------------ --------------- ----- ------------ ---------------
2819
50 0.290394 4 C py 64 -0.282185 5 C py
2820
22 -0.249873 2 O py 36 -0.249873 3 O py
2821
23 -0.188094 2 O pz 37 0.188094 3 O pz
2822
75 0.161269 6 H s 77 -0.161269 7 H s
2823
76 0.153468 6 H s 78 -0.153468 7 H s
2825
Vector 18 Occ=1.000000D+00 E=-2.633522D-01 Symmetry=a1
2826
MO Center= -1.4D-16, 1.3D-14, 2.2D-01, r^2= 2.3D+00
2827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2828
----- ------------ --------------- ----- ------------ ---------------
2829
23 0.403371 2 O pz 37 0.403371 3 O pz
2830
27 0.281412 2 O pz 41 0.281412 3 O pz
2831
65 0.244001 5 C pz 66 -0.239330 5 C s
2834
Vector 19 Occ=1.000000D+00 E=-2.614978D-01 Symmetry=a2
2835
MO Center= 1.2D-15, 1.4D-15, -6.7D-03, r^2= 1.8D+00
2836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2837
----- ------------ --------------- ----- ------------ ---------------
2838
21 0.456799 2 O px 35 -0.456799 3 O px
2839
25 0.356111 2 O px 39 -0.356111 3 O px
2841
Vector 20 Occ=1.000000D+00 E=-2.411158D-01 Symmetry=b2
2842
MO Center= -1.3D-15, -2.0D-14, 8.2D-02, r^2= 2.1D+00
2843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2844
----- ------------ --------------- ----- ------------ ---------------
2845
23 -0.335154 2 O pz 37 0.335154 3 O pz
2846
22 0.322491 2 O py 36 0.322491 3 O py
2847
26 0.260577 2 O py 40 0.260577 3 O py
2848
27 -0.227015 2 O pz 41 0.227015 3 O pz
2851
Vector 21 Occ=1.000000D+00 E=-2.286405D-01 Symmetry=b1
2852
MO Center= -2.0D-16, -8.1D-15, 1.7D+00, r^2= 1.9D+00
2853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2854
----- ------------ --------------- ----- ------------ ---------------
2855
63 0.552266 5 C px 67 0.471441 5 C px
2856
21 -0.203919 2 O px 35 -0.203919 3 O px
2857
25 -0.152021 2 O px 39 -0.152021 3 O px
2859
Vector 22 Occ=0.000000D+00 E=-1.394609D-03 Symmetry=a1
2860
MO Center= 7.8D-17, 3.5D-18, -2.3D+00, r^2= 9.0D+00
2861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2862
----- ------------ --------------- ----- ------------ ---------------
2863
10 1.145569 1 Na s 66 -0.197013 5 C s
2866
Vector 23 Occ=0.000000D+00 E= 3.057398D-02 Symmetry=b1
2867
MO Center= -1.4D-15, 4.5D-16, -1.9D+00, r^2= 1.4D+01
2868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2869
----- ------------ --------------- ----- ------------ ---------------
2870
11 1.023568 1 Na px 49 -0.150055 4 C px
2873
Vector 24 Occ=0.000000D+00 E= 3.164473D-02 Symmetry=b2
2874
MO Center= -2.6D-16, 4.2D-15, -2.0D+00, r^2= 1.5D+01
2875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2876
----- ------------ --------------- ----- ------------ ---------------
2879
Vector 25 Occ=0.000000D+00 E= 3.734821D-02 Symmetry=a1
2880
MO Center= 7.3D-16, -6.3D-15, -1.5D+00, r^2= 1.6D+01
2881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2882
----- ------------ --------------- ----- ------------ ---------------
2883
13 1.229483 1 Na pz 10 0.491633 1 Na s
2884
6 -0.373467 1 Na s 9 -0.253256 1 Na pz
2885
66 -0.252292 5 C s 24 -0.172956 2 O s
2888
Vector 26 Occ=0.000000D+00 E= 8.803534D-02 Symmetry=b1
2889
MO Center= 7.7D-16, 1.4D-15, 5.1D-01, r^2= 2.6D+00
2890
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2891
----- ------------ --------------- ----- ------------ ---------------
2892
53 0.642833 4 C px 49 0.576238 4 C px
2893
67 -0.355694 5 C px 25 -0.343827 2 O px
2894
39 -0.343827 3 O px 21 -0.299019 2 O px
2895
35 -0.299019 3 O px 11 0.256902 1 Na px
2896
63 -0.229070 5 C px 7 -0.172957 1 Na px
2898
Vector 27 Occ=0.000000D+00 E= 1.357609D-01 Symmetry=a1
2899
MO Center= 7.5D-15, 4.6D-16, -3.0D+00, r^2= 9.3D+00
2900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2901
----- ------------ --------------- ----- ------------ ---------------
2902
6 1.946811 1 Na s 10 -1.685125 1 Na s
2903
9 -0.487429 1 Na pz 13 0.389942 1 Na pz
2905
Vector 28 Occ=0.000000D+00 E= 1.537363D-01 Symmetry=a1
2906
MO Center= 6.7D-18, 1.9D-14, 2.4D+00, r^2= 4.6D+00
2907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2908
----- ------------ --------------- ----- ------------ ---------------
2909
66 1.811013 5 C s 76 -1.409986 6 H s
2910
78 -1.409986 7 H s 69 0.700332 5 C pz
2911
10 0.351166 1 Na s 13 0.258813 1 Na pz
2912
65 0.246545 5 C pz 62 0.174416 5 C s
2915
Vector 29 Occ=0.000000D+00 E= 1.707402D-01 Symmetry=b2
2916
MO Center= 1.0D-18, -1.2D-14, 1.1D+00, r^2= 9.1D+00
2917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2918
----- ------------ --------------- ----- ------------ ---------------
2919
76 1.287256 6 H s 78 -1.287256 7 H s
2920
68 1.175208 5 C py 8 0.837799 1 Na py
2921
12 -0.462561 1 Na py 64 0.339868 5 C py
2924
Vector 30 Occ=0.000000D+00 E= 1.797900D-01 Symmetry=b1
2925
MO Center= -9.0D-15, 2.1D-16, -1.9D+00, r^2= 7.8D+00
2926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2927
----- ------------ --------------- ----- ------------ ---------------
2928
7 1.383860 1 Na px 11 -0.858078 1 Na px
2931
Vector 31 Occ=0.000000D+00 E= 2.042620D-01 Symmetry=b2
2932
MO Center= 2.9D-17, -5.3D-15, -5.5D-01, r^2= 1.1D+01
2933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2934
----- ------------ --------------- ----- ------------ ---------------
2935
8 1.195044 1 Na py 76 -0.993998 6 H s
2936
78 0.993998 7 H s 68 -0.873327 5 C py
2937
12 -0.707641 1 Na py 64 -0.267980 5 C py
2938
4 -0.176367 1 Na py 24 0.171590 2 O s
2941
Vector 32 Occ=0.000000D+00 E= 2.360873D-01 Symmetry=a1
2942
MO Center= 2.8D-15, 4.0D-16, -7.6D-01, r^2= 8.1D+00
2943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2944
----- ------------ --------------- ----- ------------ ---------------
2945
9 1.513559 1 Na pz 52 1.351512 4 C s
2946
66 -1.329439 5 C s 6 1.010546 1 Na s
2947
69 1.008938 5 C pz 55 0.999907 4 C pz
2948
13 -0.718378 1 Na pz 10 -0.557521 1 Na s
2949
24 -0.366630 2 O s 38 -0.366630 3 O s
2951
Vector 33 Occ=0.000000D+00 E= 2.870834D-01 Symmetry=a1
2952
MO Center= -7.5D-16, 1.2D-16, 8.4D-01, r^2= 5.6D+00
2953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2954
----- ------------ --------------- ----- ------------ ---------------
2955
52 2.836699 4 C s 69 1.925024 5 C pz
2956
66 -1.467002 5 C s 55 1.158984 4 C pz
2957
9 -0.738708 1 Na pz 6 -0.498065 1 Na s
2958
76 -0.399781 6 H s 78 -0.399781 7 H s
2959
27 -0.363678 2 O pz 41 -0.363678 3 O pz
2961
Vector 34 Occ=0.000000D+00 E= 3.810226D-01 Symmetry=a1
2962
MO Center= 9.4D-17, 1.8D-16, -1.6D-01, r^2= 3.6D+00
2963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2964
----- ------------ --------------- ----- ------------ ---------------
2965
55 1.879574 4 C pz 52 -1.623204 4 C s
2966
24 1.053361 2 O s 38 1.053361 3 O s
2967
66 -0.935118 5 C s 69 0.899381 5 C pz
2968
26 0.773930 2 O py 40 -0.773930 3 O py
2969
51 0.402022 4 C pz 9 0.335063 1 Na pz
2971
Vector 35 Occ=0.000000D+00 E= 3.911038D-01 Symmetry=b2
2972
MO Center= 4.1D-18, -4.0D-15, 6.6D-01, r^2= 4.6D+00
2973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2974
----- ------------ --------------- ----- ------------ ---------------
2975
54 2.652734 4 C py 24 1.608517 2 O s
2976
38 -1.608517 3 O s 68 -0.987415 5 C py
2977
76 -0.775711 6 H s 78 0.775711 7 H s
2978
26 0.497092 2 O py 40 0.497092 3 O py
2979
27 0.469248 2 O pz 41 -0.469248 3 O pz
2981
Vector 36 Occ=0.000000D+00 E= 4.169519D-01 Symmetry=a2
2982
MO Center= 4.1D-16, 4.9D-16, -1.9D+00, r^2= 2.8D+00
2983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2984
----- ------------ --------------- ----- ------------ ---------------
2985
14 0.999944 1 Na d -2
2987
Vector 37 Occ=0.000000D+00 E= 4.235900D-01 Symmetry=b1
2988
MO Center= -4.9D-15, 4.1D-15, -1.8D+00, r^2= 3.1D+00
2989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2990
----- ------------ --------------- ----- ------------ ---------------
2991
17 0.971676 1 Na d 1 53 -0.242093 4 C px
2994
Vector 38 Occ=0.000000D+00 E= 4.257593D-01 Symmetry=a1
2995
MO Center= 4.8D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00
2996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2997
----- ------------ --------------- ----- ------------ ---------------
2998
18 0.921997 1 Na d 2 55 0.875189 4 C pz
2999
69 0.746357 5 C pz 66 -0.611807 5 C s
3000
24 0.415588 2 O s 38 0.415588 3 O s
3001
26 0.287171 2 O py 40 -0.287171 3 O py
3002
51 0.262749 4 C pz 16 0.240602 1 Na d 0
3004
Vector 39 Occ=0.000000D+00 E= 5.417340D-01 Symmetry=b1
3005
MO Center= 1.3D-16, -2.8D-17, 1.8D+00, r^2= 2.5D+00
3006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3007
----- ------------ --------------- ----- ------------ ---------------
3008
67 -1.013590 5 C px 63 0.981440 5 C px
3009
49 0.362740 4 C px 53 -0.249621 4 C px
3013
DFT Final Beta Molecular Orbital Analysis
3014
-----------------------------------------
3016
Vector 6 Occ=1.000000D+00 E=-2.175150D+00 Symmetry=a1
3017
MO Center= -7.8D-18, -2.6D-19, -1.9D+00, r^2= 2.1D-01
3018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3019
----- ------------ --------------- ----- ------------ ---------------
3020
2 1.026581 1 Na s 1 -0.246105 1 Na s
3022
Vector 7 Occ=1.000000D+00 E=-1.109808D+00 Symmetry=a1
3023
MO Center= 7.1D-16, -2.8D-17, -1.8D+00, r^2= 4.1D-01
3024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3025
----- ------------ --------------- ----- ------------ ---------------
3028
Vector 8 Occ=1.000000D+00 E=-1.107949D+00 Symmetry=b1
3029
MO Center= -6.2D-16, -1.6D-17, -1.9D+00, r^2= 2.4D-01
3030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3031
----- ------------ --------------- ----- ------------ ---------------
3034
Vector 9 Occ=1.000000D+00 E=-1.106833D+00 Symmetry=b2
3035
MO Center= -4.0D-17, 2.0D-16, -1.9D+00, r^2= 2.5D-01
3036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3037
----- ------------ --------------- ----- ------------ ---------------
3040
Vector 10 Occ=1.000000D+00 E=-1.023628D+00 Symmetry=a1
3041
MO Center= -2.6D-17, 6.0D-15, 9.3D-02, r^2= 1.2D+00
3042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3043
----- ------------ --------------- ----- ------------ ---------------
3044
20 0.275378 2 O s 34 0.275378 3 O s
3045
24 0.269004 2 O s 38 0.269004 3 O s
3046
48 0.258366 4 C s 5 -0.209830 1 Na pz
3048
Vector 11 Occ=1.000000D+00 E=-9.309646D-01 Symmetry=b2
3049
MO Center= -3.4D-16, -5.6D-15, 1.4D-01, r^2= 1.3D+00
3050
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3051
----- ------------ --------------- ----- ------------ ---------------
3052
24 0.333400 2 O s 38 -0.333400 3 O s
3053
20 0.328848 2 O s 34 -0.328848 3 O s
3054
50 -0.262852 4 C py 19 -0.151222 2 O s
3057
Vector 12 Occ=1.000000D+00 E=-6.792306D-01 Symmetry=a1
3058
MO Center= -9.1D-17, -1.5D-15, 1.7D+00, r^2= 1.4D+00
3059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3060
----- ------------ --------------- ----- ------------ ---------------
3061
62 0.356014 5 C s 66 0.309486 5 C s
3062
51 0.230274 4 C pz 61 -0.182160 5 C s
3064
Vector 13 Occ=1.000000D+00 E=-5.007312D-01 Symmetry=a1
3065
MO Center= -4.1D-17, 4.5D-15, 1.2D+00, r^2= 2.8D+00
3066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3067
----- ------------ --------------- ----- ------------ ---------------
3068
65 -0.290917 5 C pz 48 0.268512 4 C s
3069
52 0.231546 4 C s 24 -0.226065 2 O s
3072
Vector 14 Occ=1.000000D+00 E=-4.349808D-01 Symmetry=b2
3073
MO Center= 5.1D-16, -1.1D-13, 1.2D+00, r^2= 2.9D+00
3074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3075
----- ------------ --------------- ----- ------------ ---------------
3076
64 0.337705 5 C py 50 0.240910 4 C py
3077
23 -0.185405 2 O pz 37 0.185405 3 O pz
3078
24 0.181515 2 O s 38 -0.181515 3 O s
3079
75 -0.173712 6 H s 77 0.173712 7 H s
3081
Vector 15 Occ=1.000000D+00 E=-4.311400D-01 Symmetry=a1
3082
MO Center= 6.3D-19, 1.1D-13, 5.6D-01, r^2= 2.4D+00
3083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3084
----- ------------ --------------- ----- ------------ ---------------
3085
51 0.346902 4 C pz 22 -0.298857 2 O py
3086
36 0.298857 3 O py 65 -0.233395 5 C pz
3087
24 0.201921 2 O s 38 0.201921 3 O s
3088
26 -0.174123 2 O py 40 0.174123 3 O py
3090
Vector 16 Occ=1.000000D+00 E=-3.935246D-01 Symmetry=b1
3091
MO Center= 2.4D-16, 4.3D-15, 2.8D-01, r^2= 1.5D+00
3092
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3093
----- ------------ --------------- ----- ------------ ---------------
3094
49 0.383458 4 C px 21 0.311169 2 O px
3095
35 0.311169 3 O px 53 0.203415 4 C px
3096
25 0.193508 2 O px 39 0.193508 3 O px
3098
Vector 17 Occ=1.000000D+00 E=-3.826327D-01 Symmetry=b2
3099
MO Center= 1.0D-30, -2.2D-15, 1.0D+00, r^2= 3.2D+00
3100
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3101
----- ------------ --------------- ----- ------------ ---------------
3102
64 -0.293043 5 C py 50 0.276843 4 C py
3103
22 -0.241288 2 O py 36 -0.241288 3 O py
3104
75 0.178145 6 H s 77 -0.178145 7 H s
3105
23 -0.175664 2 O pz 37 0.175664 3 O pz
3106
76 0.175737 6 H s 78 -0.175737 7 H s
3108
Vector 18 Occ=1.000000D+00 E=-2.577877D-01 Symmetry=a1
3109
MO Center= -1.1D-17, 1.1D-14, 2.2D-01, r^2= 2.3D+00
3110
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3111
----- ------------ --------------- ----- ------------ ---------------
3112
23 0.402976 2 O pz 37 0.402976 3 O pz
3113
27 0.281261 2 O pz 41 0.281261 3 O pz
3114
65 0.240025 5 C pz 66 -0.227870 5 C s
3117
Vector 19 Occ=1.000000D+00 E=-2.464721D-01 Symmetry=a2
3118
MO Center= -1.2D-15, -4.3D-15, -6.3D-03, r^2= 1.8D+00
3119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3120
----- ------------ --------------- ----- ------------ ---------------
3121
21 0.452059 2 O px 35 -0.452059 3 O px
3122
25 0.360879 2 O px 39 -0.360879 3 O px
3124
Vector 20 Occ=1.000000D+00 E=-2.390143D-01 Symmetry=b2
3125
MO Center= 7.2D-16, -1.5D-14, 8.6D-02, r^2= 2.1D+00
3126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3127
----- ------------ --------------- ----- ------------ ---------------
3128
23 -0.334259 2 O pz 37 0.334259 3 O pz
3129
22 0.322022 2 O py 36 0.322022 3 O py
3130
26 0.260834 2 O py 40 0.260834 3 O py
3131
27 -0.227100 2 O pz 41 0.227100 3 O pz
3134
Vector 21 Occ=0.000000D+00 E=-8.613323D-02 Symmetry=b1
3135
MO Center= 1.7D-16, -1.8D-15, 1.5D+00, r^2= 2.1D+00
3136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3137
----- ------------ --------------- ----- ------------ ---------------
3138
67 0.492285 5 C px 63 0.453389 5 C px
3139
21 -0.212330 2 O px 35 -0.212330 3 O px
3140
25 -0.181320 2 O px 39 -0.181320 3 O px
3143
Vector 22 Occ=0.000000D+00 E=-1.075166D-03 Symmetry=a1
3144
MO Center= 4.4D-15, 9.5D-15, -2.3D+00, r^2= 9.0D+00
3145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3146
----- ------------ --------------- ----- ------------ ---------------
3147
10 1.145139 1 Na s 2 -0.195315 1 Na s
3150
Vector 23 Occ=0.000000D+00 E= 3.086447D-02 Symmetry=b1
3151
MO Center= -8.4D-15, 3.9D-16, -1.9D+00, r^2= 1.4D+01
3152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3153
----- ------------ --------------- ----- ------------ ---------------
3156
Vector 24 Occ=0.000000D+00 E= 3.171530D-02 Symmetry=b2
3157
MO Center= -5.1D-17, 1.3D-15, -2.0D+00, r^2= 1.5D+01
3158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3159
----- ------------ --------------- ----- ------------ ---------------
3162
Vector 25 Occ=0.000000D+00 E= 3.809674D-02 Symmetry=a1
3163
MO Center= 2.7D-15, -1.0D-14, -1.5D+00, r^2= 1.6D+01
3164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3165
----- ------------ --------------- ----- ------------ ---------------
3166
13 1.233837 1 Na pz 10 0.506181 1 Na s
3167
6 -0.375889 1 Na s 9 -0.253472 1 Na pz
3168
66 -0.249355 5 C s 24 -0.175801 2 O s
3171
Vector 26 Occ=0.000000D+00 E= 1.107647D-01 Symmetry=b1
3172
MO Center= -8.6D-16, 1.4D-15, 7.4D-01, r^2= 2.7D+00
3173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3174
----- ------------ --------------- ----- ------------ ---------------
3175
53 0.631114 4 C px 49 0.560589 4 C px
3176
67 -0.484463 5 C px 25 -0.331045 2 O px
3177
39 -0.331045 3 O px 21 -0.277137 2 O px
3178
35 -0.277137 3 O px 63 -0.266820 5 C px
3179
11 0.227875 1 Na px 7 -0.160796 1 Na px
3181
Vector 27 Occ=0.000000D+00 E= 1.358330D-01 Symmetry=a1
3182
MO Center= 8.1D-16, 1.5D-14, -3.0D+00, r^2= 9.2D+00
3183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3184
----- ------------ --------------- ----- ------------ ---------------
3185
6 1.944822 1 Na s 10 -1.686820 1 Na s
3186
9 -0.493927 1 Na pz 13 0.388951 1 Na pz
3188
Vector 28 Occ=0.000000D+00 E= 1.651164D-01 Symmetry=a1
3189
MO Center= -2.8D-16, 1.3D-16, 2.4D+00, r^2= 4.6D+00
3190
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3191
----- ------------ --------------- ----- ------------ ---------------
3192
66 1.715139 5 C s 76 -1.433055 6 H s
3193
78 -1.433055 7 H s 69 0.827035 5 C pz
3194
10 0.293635 1 Na s 65 0.261419 5 C pz
3195
13 0.213928 1 Na pz 9 0.179681 1 Na pz
3198
Vector 29 Occ=0.000000D+00 E= 1.737271D-01 Symmetry=b2
3199
MO Center= -7.5D-18, -1.1D-14, 7.1D-01, r^2= 9.8D+00
3200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3201
----- ------------ --------------- ----- ------------ ---------------
3202
76 1.215852 6 H s 78 -1.215852 7 H s
3203
68 1.120510 5 C py 8 0.924954 1 Na py
3204
12 -0.515132 1 Na py 64 0.319316 5 C py
3207
Vector 30 Occ=0.000000D+00 E= 1.805229D-01 Symmetry=b1
3208
MO Center= 4.7D-16, -9.7D-17, -1.9D+00, r^2= 7.8D+00
3209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3210
----- ------------ --------------- ----- ------------ ---------------
3211
7 1.384419 1 Na px 11 -0.858047 1 Na px
3214
Vector 31 Occ=0.000000D+00 E= 2.063507D-01 Symmetry=b2
3215
MO Center= -4.1D-16, -5.3D-15, -2.2D-01, r^2= 1.1D+01
3216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3217
----- ------------ --------------- ----- ------------ ---------------
3218
8 1.128923 1 Na py 76 -1.092175 6 H s
3219
78 1.092175 7 H s 68 -0.969322 5 C py
3220
12 -0.670085 1 Na py 64 -0.291966 5 C py
3221
4 -0.166120 1 Na py 24 0.165405 2 O s
3222
38 -0.165405 3 O s 54 0.158756 4 C py
3224
Vector 32 Occ=0.000000D+00 E= 2.409197D-01 Symmetry=a1
3225
MO Center= -5.0D-17, 1.6D-15, -9.5D-01, r^2= 8.2D+00
3226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3227
----- ------------ --------------- ----- ------------ ---------------
3228
9 1.559134 1 Na pz 66 -1.296101 5 C s
3229
52 1.121918 4 C s 6 1.063912 1 Na s
3230
55 0.869874 4 C pz 69 0.788119 5 C pz
3231
13 -0.762612 1 Na pz 10 -0.604254 1 Na s
3232
24 -0.360564 2 O s 38 -0.360564 3 O s
3234
Vector 33 Occ=0.000000D+00 E= 2.936523D-01 Symmetry=a1
3235
MO Center= 2.4D-16, -5.3D-16, 1.1D+00, r^2= 4.9D+00
3236
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3237
----- ------------ --------------- ----- ------------ ---------------
3238
52 3.026787 4 C s 69 1.995238 5 C pz
3239
66 -1.658406 5 C s 55 1.218678 4 C pz
3240
9 -0.609481 1 Na pz 6 -0.397577 1 Na s
3241
27 -0.363246 2 O pz 41 -0.363246 3 O pz
3242
76 -0.331833 6 H s 78 -0.331833 7 H s
3244
Vector 34 Occ=0.000000D+00 E= 3.816950D-01 Symmetry=a1
3245
MO Center= 3.3D-17, -1.8D-13, -1.5D-01, r^2= 3.7D+00
3246
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3247
----- ------------ --------------- ----- ------------ ---------------
3248
55 1.907139 4 C pz 52 -1.556722 4 C s
3249
24 1.044479 2 O s 38 1.044479 3 O s
3250
66 -0.974314 5 C s 69 0.932230 5 C pz
3251
26 0.768716 2 O py 40 -0.768716 3 O py
3252
51 0.403235 4 C pz 9 0.335516 1 Na pz
3254
Vector 35 Occ=0.000000D+00 E= 3.921416D-01 Symmetry=b2
3255
MO Center= 4.7D-18, 2.0D-13, 6.6D-01, r^2= 4.6D+00
3256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3257
----- ------------ --------------- ----- ------------ ---------------
3258
54 2.664368 4 C py 24 1.615359 2 O s
3259
38 -1.615359 3 O s 68 -1.013981 5 C py
3260
76 -0.793369 6 H s 78 0.793369 7 H s
3261
26 0.498064 2 O py 40 0.498064 3 O py
3262
27 0.469312 2 O pz 41 -0.469312 3 O pz
3264
Vector 36 Occ=0.000000D+00 E= 4.172529D-01 Symmetry=a2
3265
MO Center= 5.1D-16, 7.9D-16, -1.9D+00, r^2= 2.8D+00
3266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3267
----- ------------ --------------- ----- ------------ ---------------
3268
14 1.000516 1 Na d -2
3270
Vector 37 Occ=0.000000D+00 E= 4.244822D-01 Symmetry=b1
3271
MO Center= -1.1D-15, 4.2D-15, -1.8D+00, r^2= 3.1D+00
3272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3273
----- ------------ --------------- ----- ------------ ---------------
3274
17 0.971142 1 Na d 1 53 -0.247977 4 C px
3277
Vector 38 Occ=0.000000D+00 E= 4.261432D-01 Symmetry=a1
3278
MO Center= 1.6D-15, -3.9D-15, -1.5D+00, r^2= 4.3D+00
3279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3280
----- ------------ --------------- ----- ------------ ---------------
3281
18 0.920249 1 Na d 2 55 0.906191 4 C pz
3282
69 0.759936 5 C pz 66 -0.635707 5 C s
3283
24 0.427193 2 O s 38 0.427193 3 O s
3284
26 0.295441 2 O py 40 -0.295441 3 O py
3285
51 0.270465 4 C pz 16 0.237949 1 Na d 0
3287
Vector 39 Occ=0.000000D+00 E= 5.550972D-01 Symmetry=b2
3288
MO Center= -2.2D-17, -3.5D-14, -1.5D+00, r^2= 4.2D+00
3289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3290
----- ------------ --------------- ----- ------------ ---------------
3291
15 1.233573 1 Na d -1 54 -1.047877 4 C py
3292
8 0.517122 1 Na py 27 -0.454445 2 O pz
3293
41 0.454445 3 O pz 23 -0.239653 2 O pz
3294
37 0.239653 3 O pz 76 0.222542 6 H s
3295
78 -0.222542 7 H s 24 -0.189933 2 O s
3298
alpha - beta orbital overlaps
3299
-----------------------------
3302
alpha 1 2 3 4 5 6 7 8 9 10
3303
beta 1 2 3 4 5 6 7 8 9 10
3304
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
3307
alpha 11 12 13 14 15 16 17 18 19 20
3308
beta 11 12 13 14 15 16 17 18 19 20
3309
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
3312
alpha 21 22 23 24 25 26 27 28 29 30
3313
beta 21 22 23 24 25 26 27 28 29 30
3314
overlap 0.979 1.000 0.999 1.000 1.000 0.986 1.000 0.997 0.997 1.000
3317
alpha 31 32 33 34 35 36 37 38 39 40
3318
beta 31 32 33 34 35 36 37 38 41 39
3319
overlap 0.997 0.993 0.995 1.000 1.000 1.000 1.000 1.000 0.963 1.000
3322
alpha 41 42 43 44 45 46 47 48 49 50
3323
beta 40 42 43 44 45 46 47 48 49 50
3324
overlap 0.944 0.943 1.000 0.966 0.998 1.000 0.978 0.970 1.000 0.987
3327
alpha 51 52 53 54 55 56 57 58 59 60
3328
beta 51 52 53 54 55 56 57 58 59 60
3329
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992
3332
alpha 61 62 63 64 65 66 67 68 69 70
3333
beta 61 62 63 64 65 66 67 68 69 70
3334
overlap 0.993 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000
3337
alpha 71 72 73 74 75 76 77 78
3338
beta 71 72 73 74 75 76 77 78
3339
overlap 0.995 0.997 0.999 1.000 1.000 1.000 1.000 1.000
3341
--------------------------
3342
Expectation value of S2:
3343
--------------------------
3344
<S2> = 0.7545 (Exact = 0.7500)
3349
x = 0.00000000 y = 0.00000000 z = -0.18111683
3351
moments of inertia (a.u.)
3353
691.840826631573 0.000000000000 0.000000000000
3354
0.000000000000 542.634803151228 0.000000000000
3355
0.000000000000 0.000000000000 149.206023480345
3357
Multipole analysis of the density
3358
---------------------------------
3360
L x y z total alpha beta nuclear
3361
- - - - ----- ----- ---- -------
3362
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
3364
1 1 0 0 0.000000 0.000000 0.000000 0.000000
3365
1 0 1 0 0.000000 0.000000 0.000000 0.000000
3366
1 0 0 1 -2.348233 -2.510220 0.812170 -0.650183
3368
2 2 0 0 -20.380093 -11.221439 -9.158653 0.000000
3369
2 1 1 0 0.000000 0.000000 0.000000 0.000000
3370
2 1 0 1 0.000000 0.000000 0.000000 0.000000
3371
2 0 2 0 -26.334734 -52.588191 -51.457862 77.711319
3372
2 0 1 1 0.000000 0.000000 0.000000 0.000000
3373
2 0 0 2 -5.784319 -154.775847 -141.295444 290.286973
3376
Parallel integral file used 31 records with 0 large values
3380
NWChem DFT Gradient Module
3381
--------------------------
3386
wavefunction = open shell
3391
DFT ENERGY GRADIENTS
3393
atom coordinates gradient
3395
1 na 0.000000 0.000000 -3.620741 0.000000 0.000000 0.010884
3396
2 o 0.000000 -2.113816 -0.033264 0.000000 0.012705 0.000640
3397
3 o 0.000000 2.113816 -0.033264 0.000000 -0.012705 0.000640
3398
4 c 0.000000 0.000000 1.097284 0.000000 0.000000 -0.012442
3399
5 c 0.000000 0.000000 3.877258 0.000000 0.000000 -0.002770
3400
6 h 0.000000 -1.763491 4.931474 0.000000 -0.000478 0.001524
3401
7 h 0.000000 1.763491 4.931474 0.000000 0.000478 0.001524
3403
----------------------------------------
3404
| Time | 1-e(secs) | 2-e(secs) |
3405
----------------------------------------
3406
| CPU | 0.11 | 2.37 |
3407
----------------------------------------
3408
| WALL | 0.11 | 2.41 |
3409
----------------------------------------
3411
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
3412
---- ---------------- -------- -------- -------- -------- -------- --------
3413
@ 1 -390.21109767 -4.1D-04 0.00762 0.00248 0.01899 0.06408 32.3
3421
Units are Angstrom for bonds and degrees for angles
3423
Type Name I J K L M Value Gradient
3424
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
3425
1 Stretch 1 2 2.20345 -0.00505
3426
2 Stretch 1 3 2.20345 -0.00505
3427
3 Stretch 1 4 2.49667 -0.00592
3428
4 Stretch 2 4 1.26852 -0.00762
3429
5 Stretch 3 4 1.26852 -0.00762
3430
6 Stretch 4 5 1.47110 0.00028
3431
7 Stretch 5 6 1.08723 0.00119
3432
8 Stretch 5 7 1.08723 0.00119
3433
9 Bend 1 2 4 87.63207 0.00181
3434
10 Bend 1 3 4 87.63207 0.00181
3435
11 Bend 1 4 2 61.86045 0.00028
3436
12 Bend 1 4 3 61.86045 0.00028
3437
13 Bend 2 1 3 61.01497 -0.00420
3438
14 Bend 2 1 4 30.50748 -0.00210
3439
15 Bend 2 4 3 123.72090 0.00057
3440
16 Bend 2 4 5 118.13955 -0.00028
3441
17 Bend 3 1 4 30.50748 -0.00210
3442
18 Bend 3 4 5 118.13955 -0.00028
3443
19 Bend 4 5 6 120.87101 0.00039
3444
20 Bend 4 5 7 120.87101 0.00039
3445
21 Bend 6 5 7 118.25799 -0.00077
3446
22 Torsion 1 2 4 3 0.00000 0.00000
3447
23 Torsion 1 2 4 5 180.00000 0.00000
3448
24 Torsion 1 3 4 2 0.00000 0.00000
3449
25 Torsion 1 3 4 5 180.00000 0.00000
3450
26 Torsion 2 1 3 4 0.00000 0.00000
3451
27 Torsion 2 1 4 3 180.00000 0.00000
3452
28 Torsion 2 1 5 6 0.00000 0.00000
3453
29 Torsion 2 1 5 7 180.00000 0.00000
3454
30 Torsion 2 4 1 3 180.00000 0.00000
3455
31 Torsion 2 4 5 6 0.00000 0.00000
3456
32 Torsion 2 4 5 7 180.00000 0.00000
3457
33 Torsion 3 1 2 4 0.00000 0.00000
3458
34 Torsion 3 1 5 6 180.00000 0.00000
3459
35 Torsion 3 1 5 7 0.00000 0.00000
3460
36 Torsion 3 4 5 6 180.00000 0.00000
3461
37 Torsion 3 4 5 7 0.00000 0.00000
3462
38 Torsion 1 4 6 5 180.00000 0.00000
3463
39 Torsion 1 4 7 5 180.00000 0.00000
3474
dielectric constant -eps- = 78.40
3475
charge screening approach = 1
3476
screen = (eps-1)/(eps ) = 0.98724
3477
-lineq- algorithm = 1
3479
-bem- high level = 3
3480
-bem- from -octahedral-
3481
solvent radius (ang.) = 0.500
3492
solvent accessible surface
3493
--------------------------
3495
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
3496
1 0.00000000 0.00000000 -3.65799154 1.755
3497
2 0.00000000 -2.12038508 -0.03544075 1.720
3498
3 0.00000000 2.12038508 -0.03544075 1.720
3499
4 0.00000000 0.00000000 1.10018632 2.000
3500
5 0.00000000 0.00000000 3.88508608 2.000
3501
6 0.00000000 -1.75857879 4.94691007 1.300
3502
7 0.00000000 1.75857879 4.94691007 1.300
3503
number of segments per atom = 32
3504
number of points per atom = 128
3506
----------------------
3514
number of -cosmo- surface points = 104
3515
molecular surface = 93.307 angstrom**2
3516
molecular volume = 55.356 angstrom**3
3517
G(cav/disp) = 1.327 kcal/mol
3518
...... end of -cosmo- initialization ......
3521
Caching 1-el integrals
3525
SCF calculation type: DFT
3526
Wavefunction type: spin polarized.
3528
No. of electrons : 41
3529
Alpha electrons : 21
3532
Spin multiplicity: 2
3533
Use of symmetry is: on ; symmetry adaption is: on
3534
Maximum number of iterations: 30
3535
AO basis - number of functions: 78
3536
number of shells: 36
3537
Convergence on energy requested: 1.00D-06
3538
Convergence on density requested: 1.00D-05
3539
Convergence on gradient requested: 5.00D-04
3543
B3LYP Method XC Potential
3544
Hartree-Fock (Exact) Exchange 0.200
3545
Slater Exchange Functional 0.800 local
3546
Becke 1988 Exchange Functional 0.720 non-local
3547
Lee-Yang-Parr Correlation Functional 0.810
3548
VWN I RPA Correlation Functional 0.190 local
3552
Grid used for XC integration: medium
3553
Radial quadrature: Mura-Knowles
3554
Angular quadrature: Lebedev.
3555
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3556
--- ---------- --------- --------- ---------
3562
Number of quadrature shells: 280
3563
Spatial weights used: Erf1
3565
Convergence Information
3566
-----------------------
3567
Convergence aids based upon iterative change in
3568
total energy or number of iterations.
3569
Levelshifting, if invoked, occurs when the
3570
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3571
DIIS, if invoked, will attempt to extrapolate
3572
using up to (NFOCK): 10 stored Fock matrices.
3574
Damping( 0%) Levelshifting(0.5) DIIS
3575
--------------- ------------------- ---------------
3576
dE on: start ASAP start
3577
dE off: 2 iters 30 iters 30 iters
3580
Screening Tolerance Information
3581
-------------------------------
3582
Density screening/tol_rho: 1.00D-10
3583
AO Gaussian exp screening on grid/accAOfunc: 14
3584
CD Gaussian exp screening on grid/accCDfunc: 20
3585
XC Gaussian exp screening on grid/accXCfunc: 20
3586
Schwarz screening/accCoul: 1.00D-08
3589
Loading old vectors from job with title :
3594
Symmetry analysis of molecular orbitals - initial alpha
3595
-------------------------------------------------------
3597
Numbering of irreducible representations:
3603
1 a1 2 b2 3 a1 4 a1 5 a1
3604
6 a1 7 a1 8 b1 9 b2 10 a1
3605
11 b2 12 a1 13 a1 14 b2 15 a1
3606
16 b1 17 b2 18 a1 19 a2 20 b2
3607
21 b1 22 a1 23 b1 24 b2 25 a1
3608
26 b1 27 a1 28 a1 29 b2 30 b1
3612
Symmetry analysis of molecular orbitals - initial beta
3613
------------------------------------------------------
3615
Numbering of irreducible representations:
3621
1 a1 2 b2 3 a1 4 a1 5 a1
3622
6 a1 7 a1 8 b1 9 b2 10 a1
3623
11 b2 12 a1 13 a1 14 b2 15 a1
3624
16 b1 17 b2 18 a1 19 a2 20 b2
3625
21 b1 22 a1 23 b1 24 b2 25 a1
3626
26 b1 27 a1 28 a1 29 b2 30 b1
3629
Time after variat. SCF: 26.4
3630
Time prior to 1st pass: 26.4
3632
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
3633
Record size in doubles = 65536 No. of integs per rec = 43688
3634
Max. records in memory = 14 Max. records in file = 2207
3635
No. of bits per label = 8 No. of bits per value = 64
3638
#quartets = 1.207D+05 #integrals = 1.266D+06 #direct = 0.0% #cached =100.0%
3641
File balance: exchanges= 0 moved= 0 time= 0.0
3644
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
3645
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3646
Max. records in memory = 12 Max. recs in file = 11774
3649
Memory utilization after 1st SCF pass:
3650
Heap Space remaining (MW): 12.04 12037260
3651
Stack Space remaining (MW): 13.11 13106339
3653
convergence iter energy DeltaE RMS-Dens Diis-err time
3654
---------------- ----- ----------------- --------- --------- --------- ------
3656
d= 0,ls=0.0,diis 1 -390.1667527252 -5.61D+02 1.73D-03 2.56D-03 27.4
3658
d= 0,ls=0.0,diis 2 -390.1693407742 -2.59D-03 4.50D-04 1.17D-03 27.7
3660
d= 0,ls=0.0,diis 3 -390.1697771361 -4.36D-04 1.30D-04 1.94D-04 28.1
3662
d= 0,ls=0.0,diis 4 -390.1698386127 -6.15D-05 4.55D-05 4.44D-05 28.5
3664
d= 0,ls=0.0,diis 5 -390.1698547963 -1.62D-05 1.26D-05 1.80D-06 28.8
3667
d= 0,ls=0.0,diis 6 -390.1698556502 -8.54D-07 1.93D-06 1.40D-08 29.2
3669
d= 0,ls=0.0,diis 7 -390.1698556609 -1.07D-08 1.00D-06 2.88D-09 29.6
3672
Memory utilization after 1st SCF pass:
3673
Heap Space remaining (MW): 12.04 12037260
3674
Stack Space remaining (MW): 13.11 13106339
3676
convergence iter energy DeltaE RMS-Dens Diis-err time
3677
---------------- ----- ----------------- --------- --------- --------- ------
3678
COSMO solvation phase
3679
d= 0,ls=0.0,diis 1 -390.2082591194 -3.84D-02 1.52D-03 2.36D-03 30.1
3681
d= 0,ls=0.0,diis 2 -390.2112680398 -3.01D-03 3.53D-04 7.28D-04 30.6
3683
d= 0,ls=0.0,diis 3 -390.2114580250 -1.90D-04 1.36D-04 3.01D-04 31.1
3685
d= 0,ls=0.0,diis 4 -390.2115584421 -1.00D-04 4.20D-05 3.55D-05 31.6
3687
d= 0,ls=0.0,diis 5 -390.2115726202 -1.42D-05 9.83D-06 1.07D-06 32.1
3689
d= 0,ls=0.0,diis 6 -390.2115731185 -4.98D-07 1.34D-06 1.51D-08 32.6
3693
Total DFT energy = -390.211573118473
3694
One electron energy = -881.726240605685
3695
Coulomb energy = 363.400474120561
3696
Exchange-Corr. energy = -43.350013793601
3697
Nuclear repulsion energy = 171.222885137246
3699
Numeric. integr. density = 40.999999753192
3701
Total iterative time = 6.2s
3704
COSMO solvation results
3705
-----------------------
3707
gas phase energy = -390.1698556609
3708
sol phase energy = -390.2115731185
3709
(electrostatic) solvation energy = 0.0417174576 ( 26.18 kcal/mol)
3711
Occupations of the irreducible representations
3712
----------------------------------------------
3715
-------- -------- --------
3722
DFT Final Alpha Molecular Orbital Analysis
3723
------------------------------------------
3725
Vector 6 Occ=1.000000D+00 E=-2.176226D+00 Symmetry=a1
3726
MO Center= -6.1D-18, 4.5D-18, -1.9D+00, r^2= 2.1D-01
3727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3728
----- ------------ --------------- ----- ------------ ---------------
3729
2 1.026632 1 Na s 1 -0.246111 1 Na s
3731
Vector 7 Occ=1.000000D+00 E=-1.110437D+00 Symmetry=a1
3732
MO Center= 9.8D-16, 1.7D-16, -1.9D+00, r^2= 3.9D-01
3733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3734
----- ------------ --------------- ----- ------------ ---------------
3737
Vector 8 Occ=1.000000D+00 E=-1.109068D+00 Symmetry=b1
3738
MO Center= -8.8D-16, 7.8D-18, -1.9D+00, r^2= 2.4D-01
3739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3740
----- ------------ --------------- ----- ------------ ---------------
3743
Vector 9 Occ=1.000000D+00 E=-1.107915D+00 Symmetry=b2
3744
MO Center= -1.0D-17, 4.2D-16, -1.9D+00, r^2= 2.5D-01
3745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3746
----- ------------ --------------- ----- ------------ ---------------
3749
Vector 10 Occ=1.000000D+00 E=-1.024572D+00 Symmetry=a1
3750
MO Center= -2.5D-18, 1.9D-14, 1.0D-01, r^2= 1.2D+00
3751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3752
----- ------------ --------------- ----- ------------ ---------------
3753
20 0.277987 2 O s 34 0.277987 3 O s
3754
24 0.271111 2 O s 38 0.271111 3 O s
3755
48 0.255254 4 C s 5 -0.199580 1 Na pz
3757
Vector 11 Occ=1.000000D+00 E=-9.334288D-01 Symmetry=b2
3758
MO Center= -4.1D-16, -1.9D-14, 1.3D-01, r^2= 1.4D+00
3759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3760
----- ------------ --------------- ----- ------------ ---------------
3761
24 0.336051 2 O s 38 -0.336051 3 O s
3762
20 0.331028 2 O s 34 -0.331028 3 O s
3763
50 -0.258153 4 C py 19 -0.151766 2 O s
3766
Vector 12 Occ=1.000000D+00 E=-7.115059D-01 Symmetry=a1
3767
MO Center= -7.6D-17, 4.9D-16, 1.7D+00, r^2= 1.3D+00
3768
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3769
----- ------------ --------------- ----- ------------ ---------------
3770
62 0.377263 5 C s 66 0.374291 5 C s
3771
51 0.212413 4 C pz 61 -0.191818 5 C s
3773
Vector 13 Occ=1.000000D+00 E=-5.092217D-01 Symmetry=a1
3774
MO Center= -1.9D-17, -3.0D-15, 1.2D+00, r^2= 2.7D+00
3775
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3776
----- ------------ --------------- ----- ------------ ---------------
3777
65 0.312333 5 C pz 48 -0.268757 4 C s
3778
52 -0.240917 4 C s 24 0.219978 2 O s
3781
Vector 14 Occ=1.000000D+00 E=-4.406878D-01 Symmetry=b2
3782
MO Center= 6.4D-16, 3.9D-14, 1.4D+00, r^2= 2.8D+00
3783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3784
----- ------------ --------------- ----- ------------ ---------------
3785
64 0.367646 5 C py 50 0.223369 4 C py
3786
75 -0.176959 6 H s 77 0.176959 7 H s
3787
23 -0.172364 2 O pz 37 0.172364 3 O pz
3788
68 0.169646 5 C py 24 0.166879 2 O s
3791
Vector 15 Occ=1.000000D+00 E=-4.340309D-01 Symmetry=a1
3792
MO Center= 2.5D-16, -3.1D-14, 5.0D-01, r^2= 2.4D+00
3793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3794
----- ------------ --------------- ----- ------------ ---------------
3795
51 0.340790 4 C pz 22 -0.304729 2 O py
3796
36 0.304729 3 O py 65 -0.231987 5 C pz
3797
24 0.207292 2 O s 38 0.207292 3 O s
3798
26 -0.176720 2 O py 40 0.176720 3 O py
3800
Vector 16 Occ=1.000000D+00 E=-4.053492D-01 Symmetry=b1
3801
MO Center= -3.8D-16, 1.0D-14, 3.9D-01, r^2= 1.7D+00
3802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3803
----- ------------ --------------- ----- ------------ ---------------
3804
49 0.366711 4 C px 21 0.304245 2 O px
3805
35 0.304245 3 O px 25 0.187030 2 O px
3806
39 0.187030 3 O px 53 0.186646 4 C px
3809
Vector 17 Occ=1.000000D+00 E=-3.858218D-01 Symmetry=b2
3810
MO Center= -1.0D-30, -3.1D-15, 8.7D-01, r^2= 3.1D+00
3811
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3812
----- ------------ --------------- ----- ------------ ---------------
3813
50 0.291301 4 C py 64 -0.280974 5 C py
3814
22 -0.250014 2 O py 36 -0.250014 3 O py
3815
23 -0.188889 2 O pz 37 0.188889 3 O pz
3816
75 0.160655 6 H s 77 -0.160655 7 H s
3817
76 0.153399 6 H s 78 -0.153399 7 H s
3819
Vector 18 Occ=1.000000D+00 E=-2.632093D-01 Symmetry=a1
3820
MO Center= -1.1D-16, 2.1D-14, 2.2D-01, r^2= 2.3D+00
3821
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3822
----- ------------ --------------- ----- ------------ ---------------
3823
23 0.403564 2 O pz 37 0.403564 3 O pz
3824
27 0.281452 2 O pz 41 0.281452 3 O pz
3825
65 0.242099 5 C pz 66 -0.237476 5 C s
3828
Vector 19 Occ=1.000000D+00 E=-2.608183D-01 Symmetry=a2
3829
MO Center= -6.1D-16, -8.3D-15, -7.8D-03, r^2= 1.8D+00
3830
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3831
----- ------------ --------------- ----- ------------ ---------------
3832
21 0.456788 2 O px 35 -0.456788 3 O px
3833
25 0.356190 2 O px 39 -0.356190 3 O px
3835
Vector 20 Occ=1.000000D+00 E=-2.405350D-01 Symmetry=b2
3836
MO Center= 2.2D-16, -2.5D-14, 7.9D-02, r^2= 2.1D+00
3837
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3838
----- ------------ --------------- ----- ------------ ---------------
3839
23 -0.335085 2 O pz 37 0.335085 3 O pz
3840
22 0.322491 2 O py 36 0.322491 3 O py
3841
26 0.260260 2 O py 40 0.260260 3 O py
3842
27 -0.227011 2 O pz 41 0.227011 3 O pz
3844
Vector 21 Occ=1.000000D+00 E=-2.286102D-01 Symmetry=b1
3845
MO Center= 1.5D-16, -2.0D-15, 1.7D+00, r^2= 1.9D+00
3846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3847
----- ------------ --------------- ----- ------------ ---------------
3848
63 0.551817 5 C px 67 0.471081 5 C px
3849
21 -0.204657 2 O px 35 -0.204657 3 O px
3850
25 -0.152636 2 O px 39 -0.152636 3 O px
3852
Vector 22 Occ=0.000000D+00 E=-1.577601D-03 Symmetry=a1
3853
MO Center= 2.3D-15, 2.8D-15, -2.3D+00, r^2= 9.0D+00
3854
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3855
----- ------------ --------------- ----- ------------ ---------------
3856
10 1.142368 1 Na s 2 -0.196422 1 Na s
3859
Vector 23 Occ=0.000000D+00 E= 3.055837D-02 Symmetry=b1
3860
MO Center= 9.2D-16, 5.9D-16, -1.9D+00, r^2= 1.4D+01
3861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3862
----- ------------ --------------- ----- ------------ ---------------
3863
11 1.022683 1 Na px 49 -0.151473 4 C px
3866
Vector 24 Occ=0.000000D+00 E= 3.159217D-02 Symmetry=b2
3867
MO Center= 1.4D-17, -2.9D-15, -2.1D+00, r^2= 1.5D+01
3868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3869
----- ------------ --------------- ----- ------------ ---------------
3872
Vector 25 Occ=0.000000D+00 E= 3.745138D-02 Symmetry=a1
3873
MO Center= -4.6D-15, 1.2D-15, -1.5D+00, r^2= 1.6D+01
3874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3875
----- ------------ --------------- ----- ------------ ---------------
3876
13 1.228822 1 Na pz 10 0.487655 1 Na s
3877
6 -0.368089 1 Na s 66 -0.253177 5 C s
3878
9 -0.248922 1 Na pz 24 -0.174591 2 O s
3881
Vector 26 Occ=0.000000D+00 E= 8.635158D-02 Symmetry=b1
3882
MO Center= -6.5D-16, -1.1D-16, 5.1D-01, r^2= 2.6D+00
3883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3884
----- ------------ --------------- ----- ------------ ---------------
3885
53 0.638109 4 C px 49 0.575560 4 C px
3886
67 -0.353361 5 C px 25 -0.342364 2 O px
3887
39 -0.342364 3 O px 21 -0.299083 2 O px
3888
35 -0.299083 3 O px 11 0.256687 1 Na px
3889
63 -0.229493 5 C px 7 -0.167066 1 Na px
3891
Vector 27 Occ=0.000000D+00 E= 1.354117D-01 Symmetry=a1
3892
MO Center= 5.6D-15, 6.6D-15, -3.0D+00, r^2= 9.3D+00
3893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3894
----- ------------ --------------- ----- ------------ ---------------
3895
6 1.955151 1 Na s 10 -1.691011 1 Na s
3896
9 -0.474548 1 Na pz 13 0.384587 1 Na pz
3898
Vector 28 Occ=0.000000D+00 E= 1.536291D-01 Symmetry=a1
3899
MO Center= -6.7D-17, 2.6D-14, 2.4D+00, r^2= 4.6D+00
3900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3901
----- ------------ --------------- ----- ------------ ---------------
3902
66 1.829339 5 C s 76 -1.410958 6 H s
3903
78 -1.410958 7 H s 69 0.691426 5 C pz
3904
10 0.352574 1 Na s 13 0.258716 1 Na pz
3905
65 0.244186 5 C pz 6 -0.180833 1 Na s
3908
Vector 29 Occ=0.000000D+00 E= 1.704879D-01 Symmetry=b2
3909
MO Center= 1.4D-17, -2.9D-14, 1.0D+00, r^2= 9.1D+00
3910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3911
----- ------------ --------------- ----- ------------ ---------------
3912
76 1.280216 6 H s 78 -1.280216 7 H s
3913
68 1.164179 5 C py 8 0.835950 1 Na py
3914
12 -0.466151 1 Na py 64 0.339359 5 C py
3917
Vector 30 Occ=0.000000D+00 E= 1.795139D-01 Symmetry=b1
3918
MO Center= -5.1D-15, 5.5D-16, -1.9D+00, r^2= 7.8D+00
3919
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3920
----- ------------ --------------- ----- ------------ ---------------
3921
7 1.383395 1 Na px 11 -0.859237 1 Na px
3924
Vector 31 Occ=0.000000D+00 E= 2.035827D-01 Symmetry=b2
3925
MO Center= 2.5D-17, -4.5D-15, -5.6D-01, r^2= 1.1D+01
3926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3927
----- ------------ --------------- ----- ------------ ---------------
3928
8 1.191854 1 Na py 76 -0.990110 6 H s
3929
78 0.990110 7 H s 68 -0.868564 5 C py
3930
12 -0.706346 1 Na py 64 -0.267717 5 C py
3931
4 -0.176869 1 Na py 24 0.167282 2 O s
3934
Vector 32 Occ=0.000000D+00 E= 2.353558D-01 Symmetry=a1
3935
MO Center= 1.5D-15, -4.8D-15, -7.8D-01, r^2= 8.1D+00
3936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3937
----- ------------ --------------- ----- ------------ ---------------
3938
9 1.491977 1 Na pz 52 1.370543 4 C s
3939
66 -1.297178 5 C s 69 1.011374 5 C pz
3940
6 0.974428 1 Na s 55 0.978056 4 C pz
3941
13 -0.713194 1 Na pz 10 -0.540996 1 Na s
3942
24 -0.363006 2 O s 38 -0.363006 3 O s
3944
Vector 33 Occ=0.000000D+00 E= 2.855066D-01 Symmetry=a1
3945
MO Center= -6.1D-16, -3.8D-16, 7.9D-01, r^2= 5.6D+00
3946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3947
----- ------------ --------------- ----- ------------ ---------------
3948
52 2.815785 4 C s 69 1.897607 5 C pz
3949
66 -1.414419 5 C s 55 1.119272 4 C pz
3950
9 -0.748983 1 Na pz 6 -0.495052 1 Na s
3951
76 -0.410048 6 H s 78 -0.410048 7 H s
3952
27 -0.361994 2 O pz 41 -0.361994 3 O pz
3954
Vector 34 Occ=0.000000D+00 E= 3.787716D-01 Symmetry=a1
3955
MO Center= -2.8D-16, -1.3D-13, -1.2D-01, r^2= 3.6D+00
3956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3957
----- ------------ --------------- ----- ------------ ---------------
3958
55 1.901600 4 C pz 52 -1.543957 4 C s
3959
24 1.040860 2 O s 38 1.040860 3 O s
3960
66 -0.962877 5 C s 69 0.942879 5 C pz
3961
26 0.770089 2 O py 40 -0.770089 3 O py
3962
51 0.412805 4 C pz 9 0.321099 1 Na pz
3964
Vector 35 Occ=0.000000D+00 E= 3.892149D-01 Symmetry=b2
3965
MO Center= 1.8D-18, 1.5D-13, 6.6D-01, r^2= 4.6D+00
3966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3967
----- ------------ --------------- ----- ------------ ---------------
3968
54 2.617272 4 C py 24 1.582937 2 O s
3969
38 -1.582937 3 O s 68 -0.979610 5 C py
3970
76 -0.780368 6 H s 78 0.780368 7 H s
3971
26 0.495679 2 O py 40 0.495679 3 O py
3972
27 0.466557 2 O pz 41 -0.466557 3 O pz
3974
Vector 36 Occ=0.000000D+00 E= 4.165642D-01 Symmetry=a2
3975
MO Center= -2.2D-16, 2.1D-16, -1.9D+00, r^2= 2.8D+00
3976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3977
----- ------------ --------------- ----- ------------ ---------------
3978
14 0.999264 1 Na d -2
3980
Vector 37 Occ=0.000000D+00 E= 4.226838D-01 Symmetry=b1
3981
MO Center= 3.6D-15, 3.7D-15, -1.8D+00, r^2= 3.1D+00
3982
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3983
----- ------------ --------------- ----- ------------ ---------------
3984
17 0.969940 1 Na d 1 53 -0.241524 4 C px
3987
Vector 38 Occ=0.000000D+00 E= 4.248237D-01 Symmetry=a1
3988
MO Center= -2.9D-15, -3.7D-15, -1.5D+00, r^2= 4.2D+00
3989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3990
----- ------------ --------------- ----- ------------ ---------------
3991
18 0.923646 1 Na d 2 55 0.831398 4 C pz
3992
69 0.733108 5 C pz 66 -0.589440 5 C s
3993
24 0.382685 2 O s 38 0.382685 3 O s
3994
26 0.269442 2 O py 40 -0.269442 3 O py
3995
51 0.259646 4 C pz 16 0.244956 1 Na d 0
3997
Vector 39 Occ=0.000000D+00 E= 5.417156D-01 Symmetry=b1
3998
MO Center= 1.1D-16, -1.9D-17, 1.9D+00, r^2= 2.5D+00
3999
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4000
----- ------------ --------------- ----- ------------ ---------------
4001
67 -1.013799 5 C px 63 0.981392 5 C px
4002
49 0.363756 4 C px 53 -0.248727 4 C px
4006
DFT Final Beta Molecular Orbital Analysis
4007
-----------------------------------------
4009
Vector 6 Occ=1.000000D+00 E=-2.176224D+00 Symmetry=a1
4010
MO Center= -7.8D-18, 1.1D-18, -1.9D+00, r^2= 2.1D-01
4011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4012
----- ------------ --------------- ----- ------------ ---------------
4013
2 1.026633 1 Na s 1 -0.246111 1 Na s
4015
Vector 7 Occ=1.000000D+00 E=-1.110331D+00 Symmetry=a1
4016
MO Center= 3.5D-16, -5.4D-16, -1.9D+00, r^2= 3.8D-01
4017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4018
----- ------------ --------------- ----- ------------ ---------------
4021
Vector 8 Occ=1.000000D+00 E=-1.109032D+00 Symmetry=b1
4022
MO Center= -3.2D-16, 3.5D-17, -1.9D+00, r^2= 2.4D-01
4023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4024
----- ------------ --------------- ----- ------------ ---------------
4027
Vector 9 Occ=1.000000D+00 E=-1.107914D+00 Symmetry=b2
4028
MO Center= -4.4D-18, 2.2D-16, -1.9D+00, r^2= 2.5D-01
4029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4030
----- ------------ --------------- ----- ------------ ---------------
4033
Vector 10 Occ=1.000000D+00 E=-1.021146D+00 Symmetry=a1
4034
MO Center= -1.1D-16, 1.7D-15, 1.0D-01, r^2= 1.2D+00
4035
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4036
----- ------------ --------------- ----- ------------ ---------------
4037
20 0.276593 2 O s 34 0.276593 3 O s
4038
24 0.270600 2 O s 38 0.270600 3 O s
4039
48 0.258352 4 C s 5 -0.192943 1 Na pz
4041
Vector 11 Occ=1.000000D+00 E=-9.289202D-01 Symmetry=b2
4042
MO Center= -5.0D-17, -1.3D-15, 1.3D-01, r^2= 1.4D+00
4043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4044
----- ------------ --------------- ----- ------------ ---------------
4045
24 0.334625 2 O s 38 -0.334625 3 O s
4046
20 0.329296 2 O s 34 -0.329296 3 O s
4047
50 -0.260907 4 C py 19 -0.151321 2 O s
4050
Vector 12 Occ=1.000000D+00 E=-6.788014D-01 Symmetry=a1
4051
MO Center= -2.3D-16, 1.6D-15, 1.7D+00, r^2= 1.4D+00
4052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4053
----- ------------ --------------- ----- ------------ ---------------
4054
62 0.356387 5 C s 66 0.309732 5 C s
4055
51 0.228580 4 C pz 61 -0.182266 5 C s
4057
Vector 13 Occ=1.000000D+00 E=-5.012056D-01 Symmetry=a1
4058
MO Center= -5.2D-17, 4.3D-15, 1.2D+00, r^2= 2.8D+00
4059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4060
----- ------------ --------------- ----- ------------ ---------------
4061
65 -0.291995 5 C pz 48 0.269263 4 C s
4062
52 0.232069 4 C s 24 -0.225363 2 O s
4065
Vector 14 Occ=1.000000D+00 E=-4.341029D-01 Symmetry=b2
4066
MO Center= 1.8D-16, -7.4D-14, 1.2D+00, r^2= 2.9D+00
4067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4068
----- ------------ --------------- ----- ------------ ---------------
4069
64 0.339010 5 C py 50 0.240485 4 C py
4070
23 -0.184171 2 O pz 37 0.184171 3 O pz
4071
24 0.180009 2 O s 38 -0.180009 3 O s
4072
75 -0.174378 6 H s 77 0.174378 7 H s
4074
Vector 15 Occ=1.000000D+00 E=-4.302462D-01 Symmetry=a1
4075
MO Center= -3.9D-19, 7.5D-14, 5.6D-01, r^2= 2.4D+00
4076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4077
----- ------------ --------------- ----- ------------ ---------------
4078
51 0.347666 4 C pz 22 -0.299066 2 O py
4079
36 0.299066 3 O py 65 -0.233433 5 C pz
4080
24 0.201743 2 O s 38 0.201743 3 O s
4081
26 -0.174429 2 O py 40 0.174429 3 O py
4083
Vector 16 Occ=1.000000D+00 E=-3.916147D-01 Symmetry=b1
4084
MO Center= 1.5D-16, -5.0D-15, 2.9D-01, r^2= 1.5D+00
4085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4086
----- ------------ --------------- ----- ------------ ---------------
4087
49 0.383228 4 C px 21 0.311019 2 O px
4088
35 0.311019 3 O px 53 0.204820 4 C px
4089
25 0.193877 2 O px 39 0.193877 3 O px
4091
Vector 17 Occ=1.000000D+00 E=-3.818029D-01 Symmetry=b2
4092
MO Center= -1.5D-16, -5.2D-15, 1.0D+00, r^2= 3.2D+00
4093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4094
----- ------------ --------------- ----- ------------ ---------------
4095
64 -0.291930 5 C py 50 0.277805 4 C py
4096
22 -0.241431 2 O py 36 -0.241431 3 O py
4097
75 0.177541 6 H s 77 -0.177541 7 H s
4098
23 -0.176551 2 O pz 37 0.176551 3 O pz
4099
76 0.175624 6 H s 78 -0.175624 7 H s
4101
Vector 18 Occ=1.000000D+00 E=-2.576738D-01 Symmetry=a1
4102
MO Center= 1.8D-16, 1.8D-14, 2.1D-01, r^2= 2.3D+00
4103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4104
----- ------------ --------------- ----- ------------ ---------------
4105
23 0.403184 2 O pz 37 0.403184 3 O pz
4106
27 0.281354 2 O pz 41 0.281354 3 O pz
4107
65 0.238148 5 C pz 66 -0.225884 5 C s
4110
Vector 19 Occ=1.000000D+00 E=-2.456663D-01 Symmetry=a2
4111
MO Center= -2.2D-16, 5.0D-15, -7.3D-03, r^2= 1.8D+00
4112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4113
----- ------------ --------------- ----- ------------ ---------------
4114
21 0.452012 2 O px 35 -0.452012 3 O px
4115
25 0.361000 2 O px 39 -0.361000 3 O px
4117
Vector 20 Occ=1.000000D+00 E=-2.384149D-01 Symmetry=b2
4118
MO Center= -3.1D-17, -2.1D-14, 8.3D-02, r^2= 2.1D+00
4119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4120
----- ------------ --------------- ----- ------------ ---------------
4121
23 -0.334182 2 O pz 37 0.334182 3 O pz
4122
22 0.322029 2 O py 36 0.322029 3 O py
4123
26 0.260534 2 O py 40 0.260534 3 O py
4124
27 -0.227094 2 O pz 41 0.227094 3 O pz
4126
Vector 21 Occ=0.000000D+00 E=-8.631525D-02 Symmetry=b1
4127
MO Center= -1.1D-16, -1.7D-17, 1.5D+00, r^2= 2.1D+00
4128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4129
----- ------------ --------------- ----- ------------ ---------------
4130
67 0.491585 5 C px 63 0.452750 5 C px
4131
21 -0.213091 2 O px 35 -0.213091 3 O px
4132
25 -0.182044 2 O px 39 -0.182044 3 O px
4135
Vector 22 Occ=0.000000D+00 E=-1.256929D-03 Symmetry=a1
4136
MO Center= 7.3D-15, -4.4D-15, -2.3D+00, r^2= 8.9D+00
4137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4138
----- ------------ --------------- ----- ------------ ---------------
4139
10 1.142014 1 Na s 2 -0.196031 1 Na s
4142
Vector 23 Occ=0.000000D+00 E= 3.086479D-02 Symmetry=b1
4143
MO Center= -7.6D-15, 5.2D-16, -1.9D+00, r^2= 1.4D+01
4144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4145
----- ------------ --------------- ----- ------------ ---------------
4148
Vector 24 Occ=0.000000D+00 E= 3.166110D-02 Symmetry=b2
4149
MO Center= -1.2D-16, -1.0D-14, -2.1D+00, r^2= 1.5D+01
4150
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4151
----- ------------ --------------- ----- ------------ ---------------
4154
Vector 25 Occ=0.000000D+00 E= 3.818695D-02 Symmetry=a1
4155
MO Center= 2.0D-16, 1.1D-14, -1.5D+00, r^2= 1.6D+01
4156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4157
----- ------------ --------------- ----- ------------ ---------------
4158
13 1.233208 1 Na pz 10 0.502078 1 Na s
4159
6 -0.370701 1 Na s 9 -0.249349 1 Na pz
4160
66 -0.249663 5 C s 24 -0.177408 2 O s
4163
Vector 26 Occ=0.000000D+00 E= 1.091490D-01 Symmetry=b1
4164
MO Center= 4.2D-16, 1.1D-15, 7.4D-01, r^2= 2.7D+00
4165
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4166
----- ------------ --------------- ----- ------------ ---------------
4167
53 0.626433 4 C px 49 0.559794 4 C px
4168
67 -0.482891 5 C px 25 -0.329471 2 O px
4169
39 -0.329471 3 O px 21 -0.277059 2 O px
4170
35 -0.277059 3 O px 63 -0.267968 5 C px
4171
11 0.225301 1 Na px 7 -0.154131 1 Na px
4173
Vector 27 Occ=0.000000D+00 E= 1.354844D-01 Symmetry=a1
4174
MO Center= 5.4D-15, 4.2D-15, -3.0D+00, r^2= 9.3D+00
4175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4176
----- ------------ --------------- ----- ------------ ---------------
4177
6 1.953408 1 Na s 10 -1.692779 1 Na s
4178
9 -0.480825 1 Na pz 13 0.383596 1 Na pz
4180
Vector 28 Occ=0.000000D+00 E= 1.650783D-01 Symmetry=a1
4181
MO Center= -2.3D-16, -2.6D-16, 2.4D+00, r^2= 4.6D+00
4182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4183
----- ------------ --------------- ----- ------------ ---------------
4184
66 1.736152 5 C s 76 -1.435539 6 H s
4185
78 -1.435539 7 H s 69 0.818505 5 C pz
4186
10 0.295970 1 Na s 65 0.259488 5 C pz
4187
13 0.214125 1 Na pz 62 0.174731 5 C s
4190
Vector 29 Occ=0.000000D+00 E= 1.734724D-01 Symmetry=b2
4191
MO Center= -8.1D-16, 6.4D-15, 7.0D-01, r^2= 9.9D+00
4192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4193
----- ------------ --------------- ----- ------------ ---------------
4194
76 1.207797 6 H s 78 -1.207797 7 H s
4195
68 1.108625 5 C py 8 0.924001 1 Na py
4196
12 -0.519295 1 Na py 64 0.318532 5 C py
4199
Vector 30 Occ=0.000000D+00 E= 1.802323D-01 Symmetry=b1
4200
MO Center= -6.6D-15, 1.3D-15, -1.9D+00, r^2= 7.8D+00
4201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4202
----- ------------ --------------- ----- ------------ ---------------
4203
7 1.384039 1 Na px 11 -0.859272 1 Na px
4206
Vector 31 Occ=0.000000D+00 E= 2.056761D-01 Symmetry=b2
4207
MO Center= -2.5D-16, -8.8D-16, -2.3D-01, r^2= 1.1D+01
4208
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4209
----- ------------ --------------- ----- ------------ ---------------
4210
8 1.124965 1 Na py 76 -1.088853 6 H s
4211
78 1.088853 7 H s 68 -0.964704 5 C py
4212
12 -0.668002 1 Na py 64 -0.292004 5 C py
4213
4 -0.166459 1 Na py 24 0.160510 2 O s
4214
38 -0.160510 3 O s 54 0.156457 4 C py
4216
Vector 32 Occ=0.000000D+00 E= 2.401652D-01 Symmetry=a1
4217
MO Center= 7.3D-16, -8.0D-15, -9.7D-01, r^2= 8.1D+00
4218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4219
----- ------------ --------------- ----- ------------ ---------------
4220
9 1.540063 1 Na pz 66 -1.267750 5 C s
4221
52 1.139402 4 C s 6 1.028991 1 Na s
4222
55 0.850331 4 C pz 69 0.790256 5 C pz
4223
13 -0.758159 1 Na pz 10 -0.587874 1 Na s
4224
24 -0.356074 2 O s 38 -0.356074 3 O s
4226
Vector 33 Occ=0.000000D+00 E= 2.920081D-01 Symmetry=a1
4227
MO Center= -5.0D-16, -7.5D-16, 1.0D+00, r^2= 5.0D+00
4228
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4229
----- ------------ --------------- ----- ------------ ---------------
4230
52 3.009362 4 C s 69 1.967383 5 C pz
4231
66 -1.603709 5 C s 55 1.175800 4 C pz
4232
9 -0.619636 1 Na pz 6 -0.396190 1 Na s
4233
27 -0.361752 2 O pz 41 -0.361752 3 O pz
4234
76 -0.342841 6 H s 78 -0.342841 7 H s
4236
Vector 34 Occ=0.000000D+00 E= 3.795024D-01 Symmetry=a1
4237
MO Center= 2.1D-17, 6.1D-16, -1.1D-01, r^2= 3.7D+00
4238
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4239
----- ------------ --------------- ----- ------------ ---------------
4240
55 1.931213 4 C pz 52 -1.472846 4 C s
4241
24 1.031609 2 O s 38 1.031609 3 O s
4242
66 -1.005579 5 C s 69 0.978947 5 C pz
4243
26 0.764555 2 O py 40 -0.764555 3 O py
4244
51 0.414160 4 C pz 9 0.321323 1 Na pz
4246
Vector 35 Occ=0.000000D+00 E= 3.902583D-01 Symmetry=b2
4247
MO Center= 3.6D-17, -5.6D-15, 6.6D-01, r^2= 4.7D+00
4248
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4249
----- ------------ --------------- ----- ------------ ---------------
4250
54 2.628938 4 C py 24 1.589783 2 O s
4251
38 -1.589783 3 O s 68 -1.006590 5 C py
4252
76 -0.798471 6 H s 78 0.798471 7 H s
4253
26 0.496676 2 O py 40 0.496676 3 O py
4254
27 0.466650 2 O pz 41 -0.466650 3 O pz
4256
Vector 36 Occ=0.000000D+00 E= 4.168551D-01 Symmetry=a2
4257
MO Center= 1.2D-15, -4.9D-16, -1.9D+00, r^2= 2.8D+00
4258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4259
----- ------------ --------------- ----- ------------ ---------------
4260
14 0.999821 1 Na d -2
4262
Vector 37 Occ=0.000000D+00 E= 4.235640D-01 Symmetry=b1
4263
MO Center= -4.4D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00
4264
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4265
----- ------------ --------------- ----- ------------ ---------------
4266
17 0.969456 1 Na d 1 53 -0.247310 4 C px
4269
Vector 38 Occ=0.000000D+00 E= 4.251898D-01 Symmetry=a1
4270
MO Center= 5.1D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00
4271
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4272
----- ------------ --------------- ----- ------------ ---------------
4273
18 0.921950 1 Na d 2 55 0.862745 4 C pz
4274
69 0.748152 5 C pz 66 -0.614441 5 C s
4275
24 0.393700 2 O s 38 0.393700 3 O s
4276
26 0.277379 2 O py 40 -0.277379 3 O py
4277
51 0.267235 4 C pz 16 0.242517 1 Na d 0
4279
Vector 39 Occ=0.000000D+00 E= 5.520281D-01 Symmetry=b2
4280
MO Center= 8.0D-18, -1.2D-14, -1.5D+00, r^2= 4.2D+00
4281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4282
----- ------------ --------------- ----- ------------ ---------------
4283
15 1.217613 1 Na d -1 54 -1.017193 4 C py
4284
8 0.495124 1 Na py 27 -0.441635 2 O pz
4285
41 0.441635 3 O pz 23 -0.241362 2 O pz
4286
37 0.241362 3 O pz 76 0.224016 6 H s
4287
78 -0.224016 7 H s 24 -0.193056 2 O s
4290
alpha - beta orbital overlaps
4291
-----------------------------
4294
alpha 1 2 3 4 5 6 7 8 9 10
4295
beta 1 2 3 4 5 6 7 8 9 10
4296
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
4299
alpha 11 12 13 14 15 16 17 18 19 20
4300
beta 11 12 13 14 15 16 17 18 19 20
4301
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
4304
alpha 21 22 23 24 25 26 27 28 29 30
4305
beta 21 22 23 24 25 26 27 28 29 30
4306
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
4309
alpha 31 32 33 34 35 36 37 38 39 40
4310
beta 31 32 33 34 35 36 37 38 41 39
4311
overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.963 1.000
4314
alpha 41 42 43 44 45 46 47 48 49 50
4315
beta 40 42 43 44 45 46 47 48 49 50
4316
overlap 0.960 0.959 1.000 0.966 0.998 1.000 0.988 0.973 1.000 0.981
4319
alpha 51 52 53 54 55 56 57 58 59 60
4320
beta 51 52 53 54 55 56 57 58 59 60
4321
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991
4324
alpha 61 62 63 64 65 66 67 68 69 70
4325
beta 61 62 63 64 65 66 67 68 69 70
4326
overlap 0.992 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000
4329
alpha 71 72 73 74 75 76 77 78
4330
beta 71 72 73 74 75 76 77 78
4331
overlap 0.995 0.997 0.999 1.000 1.000 1.000 1.000 1.000
4333
--------------------------
4334
Expectation value of S2:
4335
--------------------------
4336
<S2> = 0.7545 (Exact = 0.7500)
4341
x = 0.00000000 y = 0.00000000 z = -0.19057569
4343
moments of inertia (a.u.)
4345
699.762120229144 0.000000000000 0.000000000000
4346
0.000000000000 549.701239432407 0.000000000000
4347
0.000000000000 0.000000000000 150.060880796737
4349
Multipole analysis of the density
4350
---------------------------------
4352
L x y z total alpha beta nuclear
4353
- - - - ----- ----- ---- -------
4354
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
4356
1 1 0 0 0.000000 0.000000 0.000000 0.000000
4357
1 0 1 0 0.000000 0.000000 0.000000 0.000000
4358
1 0 0 1 -2.374091 -2.350330 0.975744 -0.999504
4360
2 2 0 0 -20.395168 -11.227999 -9.167169 0.000000
4361
2 1 1 0 0.000000 0.000000 0.000000 0.000000
4362
2 1 0 1 0.000000 0.000000 0.000000 0.000000
4363
2 0 2 0 -26.376268 -52.819669 -51.678324 78.121725
4364
2 0 1 1 0.000000 0.000000 0.000000 0.000000
4365
2 0 0 2 -5.488436 -156.494128 -142.973989 293.979681
4368
Parallel integral file used 31 records with 0 large values
4371
step= 1.00 grad=-5.9D-04 hess= 1.2D-04 energy= -390.211573 mode=downhill
4372
new step= 2.55 predicted energy= -390.211852
4379
Geometry "geometry" -> "geometry"
4380
---------------------------------
4382
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
4384
No. Tag Charge X Y Z
4385
---- ---------------- ---------- -------------- -------------- --------------
4386
1 na 11.0000 0.00000000 0.00000000 -1.96629508
4387
2 o 8.0000 0.00000000 -1.12736101 -0.02052039
4388
3 o 8.0000 0.00000000 1.12736101 -0.02052039
4389
4 c 6.0000 0.00000000 0.00000000 0.58458140
4390
5 c 6.0000 0.00000000 0.00000000 2.06232662
4391
6 h 1.0000 0.00000000 -0.92653766 2.63043516
4392
7 h 1.0000 0.00000000 0.92653766 2.63043516
4403
Effective nuclear repulsion energy (a.u.) 169.9910900051
4405
Nuclear Dipole moment (a.u.)
4406
----------------------------
4408
---------------- ---------------- ----------------
4409
0.0000000000 0.0000000000 -1.5406061309
4411
Symmetry information
4412
--------------------
4417
No. of unique centers 5
4419
Symmetry unique atoms
4432
dielectric constant -eps- = 78.40
4433
charge screening approach = 1
4434
screen = (eps-1)/(eps ) = 0.98724
4435
-lineq- algorithm = 1
4437
-bem- high level = 3
4438
-bem- from -octahedral-
4439
solvent radius (ang.) = 0.500
4450
solvent accessible surface
4451
--------------------------
4453
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
4454
1 0.00000000 0.00000000 -3.71575891 1.755
4455
2 0.00000000 -2.13040341 -0.03877792 1.720
4456
3 0.00000000 2.13040341 -0.03877792 1.720
4457
4 0.00000000 0.00000000 1.10469867 2.000
4458
5 0.00000000 0.00000000 3.89723221 2.000
4459
6 0.00000000 -1.75090229 4.97080169 1.300
4460
7 0.00000000 1.75090229 4.97080169 1.300
4461
number of segments per atom = 32
4462
number of points per atom = 128
4464
----------------------
4472
number of -cosmo- surface points = 108
4473
molecular surface = 96.039 angstrom**2
4474
molecular volume = 57.069 angstrom**3
4475
G(cav/disp) = 1.340 kcal/mol
4476
...... end of -cosmo- initialization ......
4479
Caching 1-el integrals
4483
SCF calculation type: DFT
4484
Wavefunction type: spin polarized.
4486
No. of electrons : 41
4487
Alpha electrons : 21
4490
Spin multiplicity: 2
4491
Use of symmetry is: on ; symmetry adaption is: on
4492
Maximum number of iterations: 30
4493
AO basis - number of functions: 78
4494
number of shells: 36
4495
Convergence on energy requested: 1.00D-06
4496
Convergence on density requested: 1.00D-05
4497
Convergence on gradient requested: 5.00D-04
4501
B3LYP Method XC Potential
4502
Hartree-Fock (Exact) Exchange 0.200
4503
Slater Exchange Functional 0.800 local
4504
Becke 1988 Exchange Functional 0.720 non-local
4505
Lee-Yang-Parr Correlation Functional 0.810
4506
VWN I RPA Correlation Functional 0.190 local
4510
Grid used for XC integration: medium
4511
Radial quadrature: Mura-Knowles
4512
Angular quadrature: Lebedev.
4513
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4514
--- ---------- --------- --------- ---------
4520
Number of quadrature shells: 280
4521
Spatial weights used: Erf1
4523
Convergence Information
4524
-----------------------
4525
Convergence aids based upon iterative change in
4526
total energy or number of iterations.
4527
Levelshifting, if invoked, occurs when the
4528
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4529
DIIS, if invoked, will attempt to extrapolate
4530
using up to (NFOCK): 10 stored Fock matrices.
4532
Damping( 0%) Levelshifting(0.5) DIIS
4533
--------------- ------------------- ---------------
4534
dE on: start ASAP start
4535
dE off: 2 iters 30 iters 30 iters
4538
Screening Tolerance Information
4539
-------------------------------
4540
Density screening/tol_rho: 1.00D-10
4541
AO Gaussian exp screening on grid/accAOfunc: 14
4542
CD Gaussian exp screening on grid/accCDfunc: 20
4543
XC Gaussian exp screening on grid/accXCfunc: 20
4544
Schwarz screening/accCoul: 1.00D-08
4547
Loading old vectors from job with title :
4552
Symmetry analysis of molecular orbitals - initial alpha
4553
-------------------------------------------------------
4555
Numbering of irreducible representations:
4561
1 a1 2 b2 3 a1 4 a1 5 a1
4562
6 a1 7 a1 8 b1 9 b2 10 a1
4563
11 b2 12 a1 13 a1 14 b2 15 a1
4564
16 b1 17 b2 18 a1 19 a2 20 b2
4565
21 b1 22 a1 23 b1 24 b2 25 a1
4566
26 b1 27 a1 28 a1 29 b2 30 b1
4570
Symmetry analysis of molecular orbitals - initial beta
4571
------------------------------------------------------
4573
Numbering of irreducible representations:
4579
1 a1 2 b2 3 a1 4 a1 5 a1
4580
6 a1 7 a1 8 b1 9 b2 10 a1
4581
11 b2 12 a1 13 a1 14 b2 15 a1
4582
16 b1 17 b2 18 a1 19 a2 20 b2
4583
21 b1 22 a1 23 b1 24 b2 25 a1
4584
26 b1 27 a1 28 a1 29 b2 30 b1
4587
Time after variat. SCF: 32.7
4588
Time prior to 1st pass: 32.7
4590
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
4591
Record size in doubles = 65536 No. of integs per rec = 43688
4592
Max. records in memory = 14 Max. records in file = 2207
4593
No. of bits per label = 8 No. of bits per value = 64
4596
#quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0%
4599
File balance: exchanges= 0 moved= 0 time= 0.0
4602
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
4603
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4604
Max. records in memory = 12 Max. recs in file = 11774
4607
Memory utilization after 1st SCF pass:
4608
Heap Space remaining (MW): 12.04 12037228
4609
Stack Space remaining (MW): 13.11 13106339
4611
convergence iter energy DeltaE RMS-Dens Diis-err time
4612
---------------- ----- ----------------- --------- --------- --------- ------
4614
d= 0,ls=0.0,diis 1 -390.1661472872 -5.60D+02 1.73D-03 2.58D-03 33.7
4616
d= 0,ls=0.0,diis 2 -390.1687335026 -2.59D-03 4.62D-04 1.29D-03 34.0
4618
d= 0,ls=0.0,diis 3 -390.1692196332 -4.86D-04 1.33D-04 2.01D-04 34.4
4620
d= 0,ls=0.0,diis 4 -390.1692817602 -6.21D-05 4.81D-05 4.99D-05 34.7
4622
d= 0,ls=0.0,diis 5 -390.1693001549 -1.84D-05 1.25D-05 1.81D-06 35.1
4625
d= 0,ls=0.0,diis 6 -390.1693010175 -8.63D-07 2.13D-06 1.78D-08 35.5
4627
d= 0,ls=0.0,diis 7 -390.1693010284 -1.09D-08 1.26D-06 4.63D-09 35.8
4630
Memory utilization after 1st SCF pass:
4631
Heap Space remaining (MW): 12.04 12037228
4632
Stack Space remaining (MW): 13.11 13106339
4634
convergence iter energy DeltaE RMS-Dens Diis-err time
4635
---------------- ----- ----------------- --------- --------- --------- ------
4636
COSMO solvation phase
4637
d= 0,ls=0.0,diis 1 -390.2087103410 -3.94D-02 1.54D-03 2.38D-03 36.3
4639
d= 0,ls=0.0,diis 2 -390.2118041872 -3.09D-03 3.59D-04 7.72D-04 36.9
4641
d= 0,ls=0.0,diis 3 -390.2120050522 -2.01D-04 1.39D-04 3.19D-04 37.4
4643
d= 0,ls=0.0,diis 4 -390.2121113827 -1.06D-04 4.35D-05 3.83D-05 37.9
4645
d= 0,ls=0.0,diis 5 -390.2121268047 -1.54D-05 9.69D-06 1.07D-06 38.4
4647
d= 0,ls=0.0,diis 6 -390.2121272982 -4.94D-07 1.43D-06 1.62D-08 38.9
4651
Total DFT energy = -390.212127298212
4652
One electron energy = -879.352089810292
4653
Coulomb energy = 362.190363259866
4654
Exchange-Corr. energy = -43.334530355683
4655
Nuclear repulsion energy = 169.991090005099
4657
Numeric. integr. density = 40.999998799014
4659
Total iterative time = 6.2s
4662
COSMO solvation results
4663
-----------------------
4665
gas phase energy = -390.1693010284
4666
sol phase energy = -390.2121272982
4667
(electrostatic) solvation energy = 0.0428262698 ( 26.87 kcal/mol)
4669
Occupations of the irreducible representations
4670
----------------------------------------------
4673
-------- -------- --------
4680
DFT Final Alpha Molecular Orbital Analysis
4681
------------------------------------------
4683
Vector 6 Occ=1.000000D+00 E=-2.178324D+00 Symmetry=a1
4684
MO Center= 7.0D-18, -3.3D-18, -2.0D+00, r^2= 2.1D-01
4685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4686
----- ------------ --------------- ----- ------------ ---------------
4687
2 1.026701 1 Na s 1 -0.246118 1 Na s
4689
Vector 7 Occ=1.000000D+00 E=-1.111827D+00 Symmetry=a1
4690
MO Center= 3.0D-16, -2.2D-16, -1.9D+00, r^2= 3.6D-01
4691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4692
----- ------------ --------------- ----- ------------ ---------------
4695
Vector 8 Occ=1.000000D+00 E=-1.111169D+00 Symmetry=b1
4696
MO Center= -3.5D-16, 1.8D-17, -2.0D+00, r^2= 2.4D-01
4697
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4698
----- ------------ --------------- ----- ------------ ---------------
4701
Vector 9 Occ=1.000000D+00 E=-1.110022D+00 Symmetry=b2
4702
MO Center= -7.0D-18, 1.3D-16, -2.0D+00, r^2= 2.4D-01
4703
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4704
----- ------------ --------------- ----- ------------ ---------------
4707
Vector 10 Occ=1.000000D+00 E=-1.021766D+00 Symmetry=a1
4708
MO Center= -4.2D-17, 1.1D-14, 1.2D-01, r^2= 1.2D+00
4709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4710
----- ------------ --------------- ----- ------------ ---------------
4711
20 0.279658 2 O s 34 0.279658 3 O s
4712
24 0.273386 2 O s 38 0.273386 3 O s
4713
48 0.254922 4 C s 5 -0.176350 1 Na pz
4715
Vector 11 Occ=1.000000D+00 E=-9.313883D-01 Symmetry=b2
4716
MO Center= 5.0D-16, -1.2D-14, 1.3D-01, r^2= 1.4D+00
4717
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4718
----- ------------ --------------- ----- ------------ ---------------
4719
24 0.337900 2 O s 38 -0.337900 3 O s
4720
20 0.331687 2 O s 34 -0.331687 3 O s
4721
50 -0.255122 4 C py 19 -0.151917 2 O s
4724
Vector 12 Occ=1.000000D+00 E=-7.117167D-01 Symmetry=a1
4725
MO Center= -1.7D-16, -4.2D-16, 1.7D+00, r^2= 1.3D+00
4726
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4727
----- ------------ --------------- ----- ------------ ---------------
4728
62 0.377746 5 C s 66 0.374438 5 C s
4729
51 0.210093 4 C pz 61 -0.191935 5 C s
4731
Vector 13 Occ=1.000000D+00 E=-5.106644D-01 Symmetry=a1
4732
MO Center= -5.8D-17, 2.7D-15, 1.2D+00, r^2= 2.7D+00
4733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4734
----- ------------ --------------- ----- ------------ ---------------
4735
65 0.313248 5 C pz 48 -0.270086 4 C s
4736
52 -0.242061 4 C s 24 0.219435 2 O s
4739
Vector 14 Occ=1.000000D+00 E=-4.402452D-01 Symmetry=b2
4740
MO Center= 4.3D-16, -4.4D-15, 1.4D+00, r^2= 2.7D+00
4741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4742
----- ------------ --------------- ----- ------------ ---------------
4743
64 0.369421 5 C py 50 0.222691 4 C py
4744
75 -0.177716 6 H s 77 0.177716 7 H s
4745
68 0.171491 5 C py 23 -0.170592 2 O pz
4746
37 0.170592 3 O pz 24 0.164787 2 O s
4749
Vector 15 Occ=1.000000D+00 E=-4.335254D-01 Symmetry=a1
4750
MO Center= 4.9D-16, 8.8D-15, 5.0D-01, r^2= 2.4D+00
4751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4752
----- ------------ --------------- ----- ------------ ---------------
4753
51 0.341699 4 C pz 22 -0.304590 2 O py
4754
36 0.304590 3 O py 65 -0.232657 5 C pz
4755
24 0.206764 2 O s 38 0.206764 3 O s
4756
26 -0.176798 2 O py 40 0.176798 3 O py
4758
Vector 16 Occ=1.000000D+00 E=-4.035469D-01 Symmetry=b1
4759
MO Center= -3.6D-16, 1.3D-15, 4.0D-01, r^2= 1.7D+00
4760
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4761
----- ------------ --------------- ----- ------------ ---------------
4762
49 0.365917 4 C px 21 0.303960 2 O px
4763
35 0.303960 3 O px 25 0.187549 2 O px
4764
39 0.187549 3 O px 53 0.188420 4 C px
4767
Vector 17 Occ=1.000000D+00 E=-3.853378D-01 Symmetry=b2
4768
MO Center= -1.1D-30, -1.3D-15, 8.6D-01, r^2= 3.1D+00
4769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4770
----- ------------ --------------- ----- ------------ ---------------
4771
50 0.292679 4 C py 64 -0.279211 5 C py
4772
22 -0.250228 2 O py 36 -0.250228 3 O py
4773
23 -0.190050 2 O pz 37 0.190050 3 O pz
4774
75 0.159709 6 H s 77 -0.159709 7 H s
4775
76 0.152893 6 H s 78 -0.152893 7 H s
4777
Vector 18 Occ=1.000000D+00 E=-2.639142D-01 Symmetry=a1
4778
MO Center= -2.9D-18, 4.9D-16, 2.1D-01, r^2= 2.3D+00
4779
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4780
----- ------------ --------------- ----- ------------ ---------------
4781
23 0.403812 2 O pz 37 0.403812 3 O pz
4782
27 0.281576 2 O pz 41 0.281576 3 O pz
4783
65 0.239445 5 C pz 66 -0.234519 5 C s
4786
Vector 19 Occ=1.000000D+00 E=-2.607730D-01 Symmetry=a2
4787
MO Center= 2.7D-17, 3.4D-15, -9.4D-03, r^2= 1.8D+00
4788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4789
----- ------------ --------------- ----- ------------ ---------------
4790
21 0.456750 2 O px 35 -0.456750 3 O px
4791
25 0.356335 2 O px 39 -0.356335 3 O px
4793
Vector 20 Occ=1.000000D+00 E=-2.406375D-01 Symmetry=b2
4794
MO Center= -1.1D-15, -6.3D-15, 7.6D-02, r^2= 2.1D+00
4795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4796
----- ------------ --------------- ----- ------------ ---------------
4797
23 -0.334882 2 O pz 37 0.334882 3 O pz
4798
22 0.322536 2 O py 36 0.322536 3 O py
4799
26 0.259823 2 O py 40 0.259823 3 O py
4800
27 -0.227123 2 O pz 41 0.227123 3 O pz
4802
Vector 21 Occ=1.000000D+00 E=-2.292944D-01 Symmetry=b1
4803
MO Center= -1.5D-16, -6.1D-15, 1.7D+00, r^2= 1.9D+00
4804
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4805
----- ------------ --------------- ----- ------------ ---------------
4806
63 0.551311 5 C px 67 0.470358 5 C px
4807
21 -0.205627 2 O px 35 -0.205627 3 O px
4808
25 -0.153515 2 O px 39 -0.153515 3 O px
4810
Vector 22 Occ=0.000000D+00 E=-2.093668D-03 Symmetry=a1
4811
MO Center= 3.0D-15, -1.2D-14, -2.3D+00, r^2= 9.0D+00
4812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4813
----- ------------ --------------- ----- ------------ ---------------
4814
10 1.138235 1 Na s 2 -0.197619 1 Na s
4817
Vector 23 Occ=0.000000D+00 E= 3.025785D-02 Symmetry=b1
4818
MO Center= -5.3D-15, 7.1D-16, -1.9D+00, r^2= 1.4D+01
4819
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4820
----- ------------ --------------- ----- ------------ ---------------
4821
11 1.020013 1 Na px 49 -0.155132 4 C px
4824
Vector 24 Occ=0.000000D+00 E= 3.138242D-02 Symmetry=b2
4825
MO Center= -1.6D-17, 2.5D-14, -2.1D+00, r^2= 1.5D+01
4826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4827
----- ------------ --------------- ----- ------------ ---------------
4830
Vector 25 Occ=0.000000D+00 E= 3.731461D-02 Symmetry=a1
4831
MO Center= 1.8D-15, -1.5D-14, -1.6D+00, r^2= 1.6D+01
4832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4833
----- ------------ --------------- ----- ------------ ---------------
4834
13 1.226794 1 Na pz 10 0.475676 1 Na s
4835
6 -0.358979 1 Na s 66 -0.254676 5 C s
4836
9 -0.240923 1 Na pz 24 -0.177150 2 O s
4839
Vector 26 Occ=0.000000D+00 E= 8.296276D-02 Symmetry=b1
4840
MO Center= -9.1D-17, 1.3D-15, 5.1D-01, r^2= 2.6D+00
4841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4842
----- ------------ --------------- ----- ------------ ---------------
4843
53 0.630404 4 C px 49 0.574293 4 C px
4844
67 -0.349667 5 C px 25 -0.340025 2 O px
4845
39 -0.340025 3 O px 21 -0.299228 2 O px
4846
35 -0.299228 3 O px 11 0.258213 1 Na px
4847
63 -0.230256 5 C px 7 -0.157346 1 Na px
4849
Vector 27 Occ=0.000000D+00 E= 1.347174D-01 Symmetry=a1
4850
MO Center= 9.6D-16, 2.6D-15, -3.0D+00, r^2= 9.4D+00
4851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4852
----- ------------ --------------- ----- ------------ ---------------
4853
6 1.967933 1 Na s 10 -1.699708 1 Na s
4854
9 -0.452501 1 Na pz 13 0.376124 1 Na pz
4856
Vector 28 Occ=0.000000D+00 E= 1.528479D-01 Symmetry=a1
4857
MO Center= 7.7D-17, -4.2D-16, 2.4D+00, r^2= 4.6D+00
4858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4859
----- ------------ --------------- ----- ------------ ---------------
4860
66 1.850930 5 C s 76 -1.411768 6 H s
4861
78 -1.411768 7 H s 69 0.681631 5 C pz
4862
10 0.359799 1 Na s 13 0.257560 1 Na pz
4863
65 0.240115 5 C pz 6 -0.198215 1 Na s
4866
Vector 29 Occ=0.000000D+00 E= 1.696721D-01 Symmetry=b2
4867
MO Center= -7.3D-18, 4.9D-16, 1.1D+00, r^2= 9.2D+00
4868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4869
----- ------------ --------------- ----- ------------ ---------------
4870
76 1.272679 6 H s 78 -1.272679 7 H s
4871
68 1.149629 5 C py 8 0.828056 1 Na py
4872
12 -0.468712 1 Na py 64 0.339680 5 C py
4874
Vector 30 Occ=0.000000D+00 E= 1.786828D-01 Symmetry=b1
4875
MO Center= -2.1D-15, 1.0D-15, -1.9D+00, r^2= 7.8D+00
4876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4877
----- ------------ --------------- ----- ------------ ---------------
4878
7 1.382809 1 Na px 11 -0.862010 1 Na px
4881
Vector 31 Occ=0.000000D+00 E= 2.022548D-01 Symmetry=b2
4882
MO Center= -5.4D-16, 3.9D-15, -5.9D-01, r^2= 1.1D+01
4883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4884
----- ------------ --------------- ----- ------------ ---------------
4885
8 1.191081 1 Na py 76 -0.978058 6 H s
4886
78 0.978058 7 H s 68 -0.855511 5 C py
4887
12 -0.706716 1 Na py 64 -0.265817 5 C py
4888
4 -0.178162 1 Na py 24 0.160678 2 O s
4891
Vector 32 Occ=0.000000D+00 E= 2.334705D-01 Symmetry=a1
4892
MO Center= 1.8D-15, -9.0D-15, -7.9D-01, r^2= 8.1D+00
4893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4894
----- ------------ --------------- ----- ------------ ---------------
4895
9 1.460891 1 Na pz 52 1.400489 4 C s
4896
66 -1.248696 5 C s 69 1.013204 5 C pz
4897
55 0.942104 4 C pz 6 0.918438 1 Na s
4898
13 -0.707442 1 Na pz 10 -0.515957 1 Na s
4899
24 -0.359498 2 O s 38 -0.359498 3 O s
4901
Vector 33 Occ=0.000000D+00 E= 2.821576D-01 Symmetry=a1
4902
MO Center= -6.0D-16, -8.3D-16, 7.2D-01, r^2= 5.7D+00
4903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4904
----- ------------ --------------- ----- ------------ ---------------
4905
52 2.778370 4 C s 69 1.852437 5 C pz
4906
66 -1.334023 5 C s 55 1.057206 4 C pz
4907
9 -0.767185 1 Na pz 6 -0.490139 1 Na s
4908
76 -0.424239 6 H s 78 -0.424239 7 H s
4909
27 -0.359702 2 O pz 41 -0.359702 3 O pz
4911
Vector 34 Occ=0.000000D+00 E= 3.744406D-01 Symmetry=a1
4912
MO Center= -1.5D-16, 1.4D-15, -5.9D-02, r^2= 3.6D+00
4913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4914
----- ------------ --------------- ----- ------------ ---------------
4915
55 1.930882 4 C pz 52 -1.421587 4 C s
4916
24 1.019678 2 O s 38 1.019678 3 O s
4917
66 -1.002716 5 C s 69 1.006537 5 C pz
4918
26 0.762820 2 O py 40 -0.762820 3 O py
4919
51 0.429178 4 C pz 9 0.300636 1 Na pz
4921
Vector 35 Occ=0.000000D+00 E= 3.853749D-01 Symmetry=b2
4922
MO Center= -5.3D-17, -6.5D-15, 6.6D-01, r^2= 4.7D+00
4923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4924
----- ------------ --------------- ----- ------------ ---------------
4925
54 2.563864 4 C py 24 1.543647 2 O s
4926
38 -1.543647 3 O s 68 -0.967166 5 C py
4927
76 -0.787699 6 H s 78 0.787699 7 H s
4928
26 0.492924 2 O py 40 0.492924 3 O py
4929
27 0.462765 2 O pz 41 -0.462765 3 O pz
4931
Vector 36 Occ=0.000000D+00 E= 4.156098D-01 Symmetry=a2
4932
MO Center= 8.5D-16, -1.0D-16, -1.9D+00, r^2= 2.8D+00
4933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4934
----- ------------ --------------- ----- ------------ ---------------
4935
14 0.998245 1 Na d -2
4937
Vector 37 Occ=0.000000D+00 E= 4.204940D-01 Symmetry=b1
4938
MO Center= 6.0D-16, 3.2D-15, -1.8D+00, r^2= 3.1D+00
4939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4940
----- ------------ --------------- ----- ------------ ---------------
4941
17 0.967153 1 Na d 1 53 -0.241545 4 C px
4944
Vector 38 Occ=0.000000D+00 E= 4.231437D-01 Symmetry=a1
4945
MO Center= 1.4D-16, -9.1D-15, -1.6D+00, r^2= 4.1D+00
4946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4947
----- ------------ --------------- ----- ------------ ---------------
4948
18 0.925599 1 Na d 2 55 0.760525 4 C pz
4949
69 0.709027 5 C pz 66 -0.551864 5 C s
4950
24 0.333547 2 O s 38 0.333547 3 O s
4951
51 0.255235 4 C pz 16 0.250990 1 Na d 0
4952
26 0.242583 2 O py 40 -0.242583 3 O py
4954
Vector 39 Occ=0.000000D+00 E= 5.411039D-01 Symmetry=b1
4955
MO Center= 1.2D-16, 9.0D-17, 1.9D+00, r^2= 2.5D+00
4956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4957
----- ------------ --------------- ----- ------------ ---------------
4958
67 -1.013692 5 C px 63 0.981039 5 C px
4959
49 0.365659 4 C px 53 -0.248183 4 C px
4963
DFT Final Beta Molecular Orbital Analysis
4964
-----------------------------------------
4966
Vector 6 Occ=1.000000D+00 E=-2.178323D+00 Symmetry=a1
4967
MO Center= -6.3D-19, 1.2D-18, -2.0D+00, r^2= 2.1D-01
4968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4969
----- ------------ --------------- ----- ------------ ---------------
4970
2 1.026702 1 Na s 1 -0.246118 1 Na s
4972
Vector 7 Occ=1.000000D+00 E=-1.111747D+00 Symmetry=a1
4973
MO Center= -2.1D-16, -8.5D-16, -1.9D+00, r^2= 3.5D-01
4974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4975
----- ------------ --------------- ----- ------------ ---------------
4978
Vector 8 Occ=1.000000D+00 E=-1.111136D+00 Symmetry=b1
4979
MO Center= 3.2D-16, 3.3D-17, -2.0D+00, r^2= 2.4D-01
4980
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4981
----- ------------ --------------- ----- ------------ ---------------
4984
Vector 9 Occ=1.000000D+00 E=-1.110023D+00 Symmetry=b2
4985
MO Center= 9.0D-18, 6.6D-16, -2.0D+00, r^2= 2.4D-01
4986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4987
----- ------------ --------------- ----- ------------ ---------------
4990
Vector 10 Occ=1.000000D+00 E=-1.018279D+00 Symmetry=a1
4991
MO Center= -2.1D-17, 1.2D-14, 1.2D-01, r^2= 1.2D+00
4992
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4993
----- ------------ --------------- ----- ------------ ---------------
4994
20 0.278135 2 O s 34 0.278135 3 O s
4995
24 0.272739 2 O s 38 0.272739 3 O s
4996
48 0.258022 4 C s 5 -0.170703 1 Na pz
4998
Vector 11 Occ=1.000000D+00 E=-9.268097D-01 Symmetry=b2
4999
MO Center= 1.2D-30, -1.2D-14, 1.3D-01, r^2= 1.4D+00
5000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5001
----- ------------ --------------- ----- ------------ ---------------
5002
24 0.336473 2 O s 38 -0.336473 3 O s
5003
20 0.329933 2 O s 34 -0.329933 3 O s
5004
50 -0.257908 4 C py 19 -0.151466 2 O s
5007
Vector 12 Occ=1.000000D+00 E=-6.789785D-01 Symmetry=a1
5008
MO Center= 8.4D-17, 2.1D-16, 1.7D+00, r^2= 1.4D+00
5009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5010
----- ------------ --------------- ----- ------------ ---------------
5011
62 0.356851 5 C s 66 0.310221 5 C s
5012
51 0.226089 4 C pz 61 -0.182399 5 C s
5014
Vector 13 Occ=1.000000D+00 E=-5.027037D-01 Symmetry=a1
5015
MO Center= -3.4D-18, 5.4D-17, 1.2D+00, r^2= 2.8D+00
5016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5017
----- ------------ --------------- ----- ------------ ---------------
5018
65 -0.293408 5 C pz 48 0.270477 4 C s
5019
52 0.233493 4 C s 24 -0.224445 2 O s
5022
Vector 14 Occ=1.000000D+00 E=-4.336128D-01 Symmetry=b2
5023
MO Center= 1.0D-31, -9.9D-18, 1.2D+00, r^2= 2.9D+00
5024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5025
----- ------------ --------------- ----- ------------ ---------------
5026
64 0.340811 5 C py 50 0.239908 4 C py
5027
23 -0.182450 2 O pz 37 0.182450 3 O pz
5028
24 0.177976 2 O s 38 -0.177976 3 O s
5029
75 -0.175233 6 H s 77 0.175233 7 H s
5031
Vector 15 Occ=1.000000D+00 E=-4.297610D-01 Symmetry=a1
5032
MO Center= -2.3D-16, 1.1D-14, 5.5D-01, r^2= 2.4D+00
5033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5034
----- ------------ --------------- ----- ------------ ---------------
5035
51 0.348746 4 C pz 22 -0.299256 2 O py
5036
36 0.299256 3 O py 65 -0.233558 5 C pz
5037
24 0.201643 2 O s 38 0.201643 3 O s
5038
26 -0.174635 2 O py 40 0.174635 3 O py
5040
Vector 16 Occ=1.000000D+00 E=-3.897273D-01 Symmetry=b1
5041
MO Center= 1.1D-16, -2.5D-17, 2.9D-01, r^2= 1.6D+00
5042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5043
----- ------------ --------------- ----- ------------ ---------------
5044
49 0.382772 4 C px 21 0.310824 2 O px
5045
35 0.310824 3 O px 53 0.206968 4 C px
5046
25 0.194502 2 O px 39 0.194502 3 O px
5048
Vector 17 Occ=1.000000D+00 E=-3.813428D-01 Symmetry=b2
5049
MO Center= -1.3D-16, -7.6D-15, 1.0D+00, r^2= 3.2D+00
5050
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5051
----- ------------ --------------- ----- ------------ ---------------
5052
64 -0.290303 5 C py 50 0.279266 4 C py
5053
22 -0.241657 2 O py 36 -0.241657 3 O py
5054
23 -0.177838 2 O pz 37 0.177838 3 O pz
5055
75 0.176603 6 H s 77 -0.176603 7 H s
5056
76 0.175004 6 H s 78 -0.175004 7 H s
5058
Vector 18 Occ=1.000000D+00 E=-2.584213D-01 Symmetry=a1
5059
MO Center= -6.7D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00
5060
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5061
----- ------------ --------------- ----- ------------ ---------------
5062
23 0.403453 2 O pz 37 0.403453 3 O pz
5063
27 0.281552 2 O pz 41 0.281552 3 O pz
5064
65 0.235523 5 C pz 66 -0.222797 5 C s
5067
Vector 19 Occ=1.000000D+00 E=-2.454449D-01 Symmetry=a2
5068
MO Center= -6.1D-17, -1.8D-16, -9.0D-03, r^2= 1.9D+00
5069
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5070
----- ------------ --------------- ----- ------------ ---------------
5071
21 0.451923 2 O px 35 -0.451923 3 O px
5072
25 0.361207 2 O px 39 -0.361207 3 O px
5074
Vector 20 Occ=1.000000D+00 E=-2.384909D-01 Symmetry=b2
5075
MO Center= 8.4D-17, -2.5D-14, 7.9D-02, r^2= 2.1D+00
5076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5077
----- ------------ --------------- ----- ------------ ---------------
5078
23 -0.333966 2 O pz 37 0.333966 3 O pz
5079
22 0.322081 2 O py 36 0.322081 3 O py
5080
26 0.260121 2 O py 40 0.260121 3 O py
5081
27 -0.227206 2 O pz 41 0.227206 3 O pz
5083
Vector 21 Occ=0.000000D+00 E=-8.730509D-02 Symmetry=b1
5084
MO Center= -3.6D-17, -8.2D-16, 1.5D+00, r^2= 2.1D+00
5085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5086
----- ------------ --------------- ----- ------------ ---------------
5087
67 0.490179 5 C px 63 0.451785 5 C px
5088
21 -0.214238 2 O px 35 -0.214238 3 O px
5089
25 -0.183178 2 O px 39 -0.183178 3 O px
5092
Vector 22 Occ=0.000000D+00 E=-1.767435D-03 Symmetry=a1
5093
MO Center= 7.5D-15, 6.0D-15, -2.3D+00, r^2= 8.9D+00
5094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5095
----- ------------ --------------- ----- ------------ ---------------
5096
10 1.138025 1 Na s 2 -0.197257 1 Na s
5099
Vector 23 Occ=0.000000D+00 E= 3.059979D-02 Symmetry=b1
5100
MO Center= -1.5D-14, 3.1D-16, -2.0D+00, r^2= 1.4D+01
5101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5102
----- ------------ --------------- ----- ------------ ---------------
5105
Vector 24 Occ=0.000000D+00 E= 3.144817D-02 Symmetry=b2
5106
MO Center= 6.5D-18, -2.1D-14, -2.1D+00, r^2= 1.5D+01
5107
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5108
----- ------------ --------------- ----- ------------ ---------------
5111
Vector 25 Occ=0.000000D+00 E= 3.803160D-02 Symmetry=a1
5112
MO Center= 5.4D-15, 1.2D-14, -1.6D+00, r^2= 1.6D+01
5113
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5114
----- ------------ --------------- ----- ------------ ---------------
5115
13 1.231304 1 Na pz 10 0.490034 1 Na s
5116
6 -0.361859 1 Na s 66 -0.250163 5 C s
5117
9 -0.241645 1 Na pz 24 -0.179953 2 O s
5120
Vector 26 Occ=0.000000D+00 E= 1.058942D-01 Symmetry=b1
5121
MO Center= -6.8D-16, 1.3D-15, 7.5D-01, r^2= 2.7D+00
5122
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5123
----- ------------ --------------- ----- ------------ ---------------
5124
53 0.618967 4 C px 49 0.558479 4 C px
5125
67 -0.480505 5 C px 25 -0.326952 2 O px
5126
39 -0.326952 3 O px 21 -0.276944 2 O px
5127
35 -0.276944 3 O px 63 -0.269971 5 C px
5130
Vector 27 Occ=0.000000D+00 E= 1.347921D-01 Symmetry=a1
5131
MO Center= 2.0D-15, 3.2D-15, -3.0D+00, r^2= 9.4D+00
5132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5133
----- ------------ --------------- ----- ------------ ---------------
5134
6 1.966876 1 Na s 10 -1.702133 1 Na s
5135
9 -0.458569 1 Na pz 13 0.374753 1 Na pz
5137
Vector 28 Occ=0.000000D+00 E= 1.643838D-01 Symmetry=a1
5138
MO Center= 6.2D-17, -2.4D-16, 2.4D+00, r^2= 4.6D+00
5139
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5140
----- ------------ --------------- ----- ------------ ---------------
5141
66 1.761687 5 C s 76 -1.438696 6 H s
5142
78 -1.438696 7 H s 69 0.809575 5 C pz
5143
10 0.302141 1 Na s 65 0.256168 5 C pz
5144
13 0.213553 1 Na pz 62 0.176581 5 C s
5147
Vector 29 Occ=0.000000D+00 E= 1.726725D-01 Symmetry=b2
5148
MO Center= -8.2D-18, 8.9D-16, 7.0D-01, r^2= 9.9D+00
5149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5150
----- ------------ --------------- ----- ------------ ---------------
5151
76 1.199645 6 H s 78 -1.199645 7 H s
5152
68 1.093668 5 C py 8 0.917317 1 Na py
5153
12 -0.522646 1 Na py 64 0.318657 5 C py
5155
Vector 30 Occ=0.000000D+00 E= 1.793826D-01 Symmetry=b1
5156
MO Center= -1.2D-15, 8.7D-17, -1.9D+00, r^2= 7.8D+00
5157
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5158
----- ------------ --------------- ----- ------------ ---------------
5159
7 1.383587 1 Na px 11 -0.862156 1 Na px
5162
Vector 31 Occ=0.000000D+00 E= 2.043310D-01 Symmetry=b2
5163
MO Center= 3.9D-16, 3.5D-15, -2.5D-01, r^2= 1.1D+01
5164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5165
----- ------------ --------------- ----- ------------ ---------------
5166
8 1.123794 1 Na py 76 -1.077351 6 H s
5167
78 1.077351 7 H s 68 -0.951492 5 C py
5168
12 -0.667585 1 Na py 64 -0.290504 5 C py
5169
4 -0.167624 1 Na py 24 0.152966 2 O s
5170
38 -0.152966 3 O s 54 0.150986 4 C py
5172
Vector 32 Occ=0.000000D+00 E= 2.382601D-01 Symmetry=a1
5173
MO Center= 1.5D-15, -3.3D-15, -1.0D+00, r^2= 8.1D+00
5174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5175
----- ------------ --------------- ----- ------------ ---------------
5176
9 1.513222 1 Na pz 66 -1.224596 5 C s
5177
52 1.165670 4 C s 6 0.975147 1 Na s
5178
55 0.817076 4 C pz 69 0.790362 5 C pz
5179
13 -0.753835 1 Na pz 10 -0.563336 1 Na s
5180
24 -0.351246 2 O s 38 -0.351246 3 O s
5182
Vector 33 Occ=0.000000D+00 E= 2.885568D-01 Symmetry=a1
5183
MO Center= -2.9D-16, -4.8D-17, 9.8D-01, r^2= 5.0D+00
5184
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5185
----- ------------ --------------- ----- ------------ ---------------
5186
52 2.977675 4 C s 69 1.921398 5 C pz
5187
66 -1.520499 5 C s 55 1.108729 4 C pz
5188
9 -0.636749 1 Na pz 6 -0.393337 1 Na s
5189
27 -0.359706 2 O pz 41 -0.359706 3 O pz
5190
76 -0.357833 6 H s 78 -0.357833 7 H s
5192
Vector 34 Occ=0.000000D+00 E= 3.752761D-01 Symmetry=a1
5193
MO Center= 7.2D-17, 3.9D-14, -4.6D-02, r^2= 3.7D+00
5194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5195
----- ------------ --------------- ----- ------------ ---------------
5196
55 1.963672 4 C pz 52 -1.342785 4 C s
5197
66 -1.051068 5 C s 69 1.047813 5 C pz
5198
24 1.009751 2 O s 38 1.009751 3 O s
5199
26 0.756710 2 O py 40 -0.756710 3 O py
5200
51 0.430749 4 C pz 9 0.300456 1 Na pz
5202
Vector 35 Occ=0.000000D+00 E= 3.864338D-01 Symmetry=b2
5203
MO Center= -1.5D-17, -2.4D-14, 6.6D-01, r^2= 4.7D+00
5204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5205
----- ------------ --------------- ----- ------------ ---------------
5206
54 2.575599 4 C py 24 1.550504 2 O s
5207
38 -1.550504 3 O s 68 -0.994894 5 C py
5208
76 -0.806583 6 H s 78 0.806583 7 H s
5209
26 0.493962 2 O py 40 0.493962 3 O py
5210
27 0.462898 2 O pz 41 -0.462898 3 O pz
5212
Vector 36 Occ=0.000000D+00 E= 4.158855D-01 Symmetry=a2
5213
MO Center= 1.5D-18, 3.4D-16, -1.9D+00, r^2= 2.8D+00
5214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5215
----- ------------ --------------- ----- ------------ ---------------
5216
14 0.998782 1 Na d -2
5218
Vector 37 Occ=0.000000D+00 E= 4.213507D-01 Symmetry=b1
5219
MO Center= -1.4D-15, 4.3D-15, -1.8D+00, r^2= 3.1D+00
5220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5221
----- ------------ --------------- ----- ------------ ---------------
5222
17 0.966747 1 Na d 1 53 -0.247176 4 C px
5225
Vector 38 Occ=0.000000D+00 E= 4.234844D-01 Symmetry=a1
5226
MO Center= 1.6D-15, -1.0D-14, -1.6D+00, r^2= 4.1D+00
5227
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5228
----- ------------ --------------- ----- ------------ ---------------
5229
18 0.924031 1 Na d 2 55 0.792026 4 C pz
5230
69 0.725983 5 C pz 66 -0.578189 5 C s
5231
24 0.343597 2 O s 38 0.343597 3 O s
5232
51 0.262587 4 C pz 16 0.248811 1 Na d 0
5233
26 0.249948 2 O py 40 -0.249948 3 O py
5235
Vector 39 Occ=0.000000D+00 E= 5.466475D-01 Symmetry=b2
5236
MO Center= -5.1D-16, -3.5D-14, -1.5D+00, r^2= 4.2D+00
5237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5238
----- ------------ --------------- ----- ------------ ---------------
5239
15 1.194039 1 Na d -1 54 -0.965880 4 C py
5240
8 0.461460 1 Na py 27 -0.421114 2 O pz
5241
41 0.421114 3 O pz 23 -0.243523 2 O pz
5242
37 0.243523 3 O pz 76 0.224659 6 H s
5243
78 -0.224659 7 H s 24 -0.194581 2 O s
5246
alpha - beta orbital overlaps
5247
-----------------------------
5250
alpha 1 2 3 4 5 6 7 8 9 10
5251
beta 1 2 3 4 5 6 7 8 9 10
5252
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
5255
alpha 11 12 13 14 15 16 17 18 19 20
5256
beta 11 12 13 14 15 16 17 18 19 20
5257
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
5260
alpha 21 22 23 24 25 26 27 28 29 30
5261
beta 21 22 23 24 25 26 27 28 29 30
5262
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.996 0.997 1.000
5265
alpha 31 32 33 34 35 36 37 38 39 40
5266
beta 31 32 33 34 35 36 37 38 41 39
5267
overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000
5270
alpha 41 42 43 44 45 46 47 48 49 50
5271
beta 40 42 43 44 45 46 47 49 48 50
5272
overlap 0.983 0.982 1.000 0.965 0.998 1.000 0.994 0.961 1.000 0.965
5275
alpha 51 52 53 54 55 56 57 58 59 60
5276
beta 51 52 53 54 55 56 57 58 59 60
5277
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.989
5280
alpha 61 62 63 64 65 66 67 68 69 70
5281
beta 61 62 63 64 65 66 67 68 69 70
5282
overlap 0.989 1.000 1.000 0.997 1.000 0.997 1.000 0.988 0.997 1.000
5285
alpha 71 72 73 74 75 76 77 78
5286
beta 71 72 73 74 75 76 77 78
5287
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
5289
--------------------------
5290
Expectation value of S2:
5291
--------------------------
5292
<S2> = 0.7546 (Exact = 0.7500)
5297
x = 0.00000000 y = 0.00000000 z = -0.20522786
5299
moments of inertia (a.u.)
5301
712.132413400823 0.000000000000 0.000000000000
5302
0.000000000000 560.763523703008 0.000000000000
5303
0.000000000000 0.000000000000 151.368889697815
5305
Multipole analysis of the density
5306
---------------------------------
5308
L x y z total alpha beta nuclear
5309
- - - - ----- ----- ---- -------
5310
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
5312
1 1 0 0 0.000000 0.000000 0.000000 0.000000
5313
1 0 1 0 0.000000 0.000000 0.000000 0.000000
5314
1 0 0 1 -2.412472 -2.101858 1.229992 -1.540606
5316
2 2 0 0 -20.416341 -11.237009 -9.179333 0.000000
5317
2 1 1 0 0.000000 0.000000 0.000000 0.000000
5318
2 1 0 1 0.000000 0.000000 0.000000 0.000000
5319
2 0 2 0 -26.430559 -53.168721 -52.011054 78.749216
5320
2 0 1 1 0.000000 0.000000 0.000000 0.000000
5321
2 0 0 2 -4.992911 -159.172093 -145.590792 299.769973
5324
Parallel integral file used 31 records with 0 large values
5328
NWChem DFT Gradient Module
5329
--------------------------
5334
wavefunction = open shell
5339
DFT ENERGY GRADIENTS
5341
atom coordinates gradient
5343
1 na 0.000000 0.000000 -3.715759 0.000000 0.000000 0.004737
5344
2 o 0.000000 -2.130403 -0.038778 0.000000 -0.001386 -0.004575
5345
3 o 0.000000 2.130403 -0.038778 0.000000 0.001386 -0.004575
5346
4 c 0.000000 0.000000 1.104699 0.000000 0.000000 -0.002714
5347
5 c 0.000000 0.000000 3.897232 0.000000 0.000000 0.001406
5348
6 h 0.000000 -1.750902 4.970802 0.000000 0.000840 0.002861
5349
7 h 0.000000 1.750902 4.970802 0.000000 -0.000840 0.002861
5351
----------------------------------------
5352
| Time | 1-e(secs) | 2-e(secs) |
5353
----------------------------------------
5354
| CPU | 0.12 | 2.33 |
5355
----------------------------------------
5356
| WALL | 0.12 | 2.39 |
5357
----------------------------------------
5359
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
5360
---- ---------------- -------- -------- -------- -------- -------- --------
5361
@ 2 -390.21212730 -1.0D-03 0.00713 0.00144 0.02536 0.09500 50.5
5369
Units are Angstrom for bonds and degrees for angles
5371
Type Name I J K L M Value Gradient
5372
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
5373
1 Stretch 1 2 2.24877 -0.00144
5374
2 Stretch 1 3 2.24877 -0.00144
5375
3 Stretch 1 4 2.55088 -0.00072
5376
4 Stretch 2 4 1.27949 0.00192
5377
5 Stretch 3 4 1.27949 0.00192
5378
6 Stretch 4 5 1.47774 0.00713
5379
7 Stretch 5 6 1.08684 0.00078
5380
8 Stretch 5 7 1.08684 0.00078
5381
9 Bend 1 2 4 88.13677 -0.00034
5382
10 Bend 1 3 4 88.13677 -0.00034
5383
11 Bend 1 4 2 61.77568 -0.00069
5384
12 Bend 1 4 3 61.77568 -0.00069
5385
13 Bend 2 1 3 60.17509 0.00205
5386
14 Bend 2 1 4 30.08754 0.00102
5387
15 Bend 2 4 3 123.55137 -0.00138
5388
16 Bend 2 4 5 118.22432 0.00069
5389
17 Bend 3 1 4 30.08754 0.00102
5390
18 Bend 3 4 5 118.22432 0.00069
5391
19 Bend 4 5 6 121.51463 0.00104
5392
20 Bend 4 5 7 121.51463 0.00104
5393
21 Bend 6 5 7 116.97073 -0.00209
5394
22 Torsion 1 2 4 3 0.00000 0.00000
5395
23 Torsion 1 2 4 5 180.00000 0.00000
5396
24 Torsion 1 3 4 2 0.00000 0.00000
5397
25 Torsion 1 3 4 5 180.00000 0.00000
5398
26 Torsion 2 1 3 4 0.00000 0.00000
5399
27 Torsion 2 1 4 3 180.00000 0.00000
5400
28 Torsion 2 1 5 6 0.00000 0.00000
5401
29 Torsion 2 1 5 7 180.00000 0.00000
5402
30 Torsion 2 4 1 3 180.00000 0.00000
5403
31 Torsion 2 4 5 6 0.00000 0.00000
5404
32 Torsion 2 4 5 7 180.00000 0.00000
5405
33 Torsion 3 1 2 4 0.00000 0.00000
5406
34 Torsion 3 1 5 6 180.00000 0.00000
5407
35 Torsion 3 1 5 7 0.00000 0.00000
5408
36 Torsion 3 4 5 6 180.00000 0.00000
5409
37 Torsion 3 4 5 7 0.00000 0.00000
5410
38 Torsion 1 4 6 5 180.00000 0.00000
5411
39 Torsion 1 4 7 5 180.00000 0.00000
5422
dielectric constant -eps- = 78.40
5423
charge screening approach = 1
5424
screen = (eps-1)/(eps ) = 0.98724
5425
-lineq- algorithm = 1
5427
-bem- high level = 3
5428
-bem- from -octahedral-
5429
solvent radius (ang.) = 0.500
5440
solvent accessible surface
5441
--------------------------
5443
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
5444
1 0.00000000 0.00000000 -3.74384506 1.755
5445
2 0.00000000 -2.13081139 -0.02084198 1.720
5446
3 0.00000000 2.13081139 -0.02084198 1.720
5447
4 0.00000000 0.00000000 1.11837447 2.000
5448
5 0.00000000 0.00000000 3.89785222 2.000
5449
6 0.00000000 -1.75537193 4.95976091 1.300
5450
7 0.00000000 1.75537193 4.95976091 1.300
5451
number of segments per atom = 32
5452
number of points per atom = 128
5454
----------------------
5462
number of -cosmo- surface points = 104
5463
molecular surface = 92.898 angstrom**2
5464
molecular volume = 54.975 angstrom**3
5465
G(cav/disp) = 1.324 kcal/mol
5466
...... end of -cosmo- initialization ......
5469
Caching 1-el integrals
5473
SCF calculation type: DFT
5474
Wavefunction type: spin polarized.
5476
No. of electrons : 41
5477
Alpha electrons : 21
5480
Spin multiplicity: 2
5481
Use of symmetry is: on ; symmetry adaption is: on
5482
Maximum number of iterations: 30
5483
AO basis - number of functions: 78
5484
number of shells: 36
5485
Convergence on energy requested: 1.00D-06
5486
Convergence on density requested: 1.00D-05
5487
Convergence on gradient requested: 5.00D-04
5491
B3LYP Method XC Potential
5492
Hartree-Fock (Exact) Exchange 0.200
5493
Slater Exchange Functional 0.800 local
5494
Becke 1988 Exchange Functional 0.720 non-local
5495
Lee-Yang-Parr Correlation Functional 0.810
5496
VWN I RPA Correlation Functional 0.190 local
5500
Grid used for XC integration: medium
5501
Radial quadrature: Mura-Knowles
5502
Angular quadrature: Lebedev.
5503
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5504
--- ---------- --------- --------- ---------
5510
Number of quadrature shells: 280
5511
Spatial weights used: Erf1
5513
Convergence Information
5514
-----------------------
5515
Convergence aids based upon iterative change in
5516
total energy or number of iterations.
5517
Levelshifting, if invoked, occurs when the
5518
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5519
DIIS, if invoked, will attempt to extrapolate
5520
using up to (NFOCK): 10 stored Fock matrices.
5522
Damping( 0%) Levelshifting(0.5) DIIS
5523
--------------- ------------------- ---------------
5524
dE on: start ASAP start
5525
dE off: 2 iters 30 iters 30 iters
5528
Screening Tolerance Information
5529
-------------------------------
5530
Density screening/tol_rho: 1.00D-10
5531
AO Gaussian exp screening on grid/accAOfunc: 14
5532
CD Gaussian exp screening on grid/accCDfunc: 20
5533
XC Gaussian exp screening on grid/accXCfunc: 20
5534
Schwarz screening/accCoul: 1.00D-08
5537
Loading old vectors from job with title :
5542
Symmetry analysis of molecular orbitals - initial alpha
5543
-------------------------------------------------------
5545
Numbering of irreducible representations:
5551
1 a1 2 b2 3 a1 4 a1 5 a1
5552
6 a1 7 a1 8 b1 9 b2 10 a1
5553
11 b2 12 a1 13 a1 14 b2 15 a1
5554
16 b1 17 b2 18 a1 19 a2 20 b2
5555
21 b1 22 a1 23 b1 24 b2 25 a1
5556
26 b1 27 a1 28 a1 29 b2 30 b1
5560
Symmetry analysis of molecular orbitals - initial beta
5561
------------------------------------------------------
5563
Numbering of irreducible representations:
5569
1 a1 2 b2 3 a1 4 a1 5 a1
5570
6 a1 7 a1 8 b1 9 b2 10 a1
5571
11 b2 12 a1 13 a1 14 b2 15 a1
5572
16 b1 17 b2 18 a1 19 a2 20 b2
5573
21 b1 22 a1 23 b1 24 b2 25 a1
5574
26 b1 27 a1 28 a1 29 b2 30 b1
5577
Time after variat. SCF: 42.0
5578
Time prior to 1st pass: 42.0
5580
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
5581
Record size in doubles = 65536 No. of integs per rec = 43688
5582
Max. records in memory = 14 Max. records in file = 2207
5583
No. of bits per label = 8 No. of bits per value = 64
5586
#quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0%
5589
File balance: exchanges= 0 moved= 0 time= 0.0
5592
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
5593
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5594
Max. records in memory = 12 Max. recs in file = 11774
5597
Memory utilization after 1st SCF pass:
5598
Heap Space remaining (MW): 12.04 12037228
5599
Stack Space remaining (MW): 13.11 13106339
5601
convergence iter energy DeltaE RMS-Dens Diis-err time
5602
---------------- ----- ----------------- --------- --------- --------- ------
5604
d= 0,ls=0.0,diis 1 -390.1657097262 -5.60D+02 1.74D-03 2.57D-03 42.9
5606
d= 0,ls=0.0,diis 2 -390.1684304867 -2.72D-03 4.55D-04 1.20D-03 43.3
5608
d= 0,ls=0.0,diis 3 -390.1688429280 -4.12D-04 1.42D-04 2.63D-04 43.6
5610
d= 0,ls=0.0,diis 4 -390.1689267304 -8.38D-05 4.82D-05 5.04D-05 44.0
5612
d= 0,ls=0.0,diis 5 -390.1689455192 -1.88D-05 1.26D-05 1.61D-06 44.4
5615
d= 0,ls=0.0,diis 6 -390.1689463057 -7.87D-07 1.99D-06 1.73D-08 44.8
5617
d= 0,ls=0.0,diis 7 -390.1689463179 -1.22D-08 1.13D-06 3.35D-09 45.1
5620
Memory utilization after 1st SCF pass:
5621
Heap Space remaining (MW): 12.04 12037228
5622
Stack Space remaining (MW): 13.11 13106339
5624
convergence iter energy DeltaE RMS-Dens Diis-err time
5625
---------------- ----- ----------------- --------- --------- --------- ------
5626
COSMO solvation phase
5627
d= 0,ls=0.0,diis 1 -390.2088457944 -3.99D-02 1.54D-03 2.37D-03 45.7
5629
d= 0,ls=0.0,diis 2 -390.2119637129 -3.12D-03 3.62D-04 8.00D-04 46.2
5631
d= 0,ls=0.0,diis 3 -390.2121765478 -2.13D-04 1.39D-04 3.15D-04 46.7
5633
d= 0,ls=0.0,diis 4 -390.2122814167 -1.05D-04 4.43D-05 3.96D-05 47.2
5635
d= 0,ls=0.0,diis 5 -390.2122973410 -1.59D-05 9.86D-06 1.08D-06 47.7
5637
d= 0,ls=0.0,diis 6 -390.2122978446 -5.04D-07 1.39D-06 1.58D-08 48.2
5641
Total DFT energy = -390.212297844615
5642
One electron energy = -878.684134740672
5643
Coulomb energy = 361.864875906358
5644
Exchange-Corr. energy = -43.337301375889
5645
Nuclear repulsion energy = 169.652125783798
5647
Numeric. integr. density = 40.999999038385
5649
Total iterative time = 6.2s
5652
COSMO solvation results
5653
-----------------------
5655
gas phase energy = -390.1689463179
5656
sol phase energy = -390.2122978446
5657
(electrostatic) solvation energy = 0.0433515268 ( 27.20 kcal/mol)
5659
Occupations of the irreducible representations
5660
----------------------------------------------
5663
-------- -------- --------
5670
DFT Final Alpha Molecular Orbital Analysis
5671
------------------------------------------
5673
Vector 6 Occ=1.000000D+00 E=-2.179586D+00 Symmetry=a1
5674
MO Center= -1.2D-17, -1.3D-18, -2.0D+00, r^2= 2.1D-01
5675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5676
----- ------------ --------------- ----- ------------ ---------------
5677
2 1.026740 1 Na s 1 -0.246122 1 Na s
5679
Vector 7 Occ=1.000000D+00 E=-1.112664D+00 Symmetry=a1
5680
MO Center= 2.3D-31, 9.9D-19, -1.9D+00, r^2= 3.5D-01
5681
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5682
----- ------------ --------------- ----- ------------ ---------------
5685
Vector 8 Occ=1.000000D+00 E=-1.112430D+00 Symmetry=b1
5686
MO Center= 2.0D-16, 2.1D-18, -2.0D+00, r^2= 2.4D-01
5687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5688
----- ------------ --------------- ----- ------------ ---------------
5691
Vector 9 Occ=1.000000D+00 E=-1.111297D+00 Symmetry=b2
5692
MO Center= -2.5D-17, 1.0D-16, -2.0D+00, r^2= 2.4D-01
5693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5694
----- ------------ --------------- ----- ------------ ---------------
5697
Vector 10 Occ=1.000000D+00 E=-1.021314D+00 Symmetry=a1
5698
MO Center= -3.2D-17, -2.3D-16, 1.3D-01, r^2= 1.2D+00
5699
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5700
----- ------------ --------------- ----- ------------ ---------------
5701
20 0.279997 2 O s 34 0.279997 3 O s
5702
24 0.273393 2 O s 38 0.273393 3 O s
5703
48 0.255577 4 C s 5 -0.163491 1 Na pz
5705
Vector 11 Occ=1.000000D+00 E=-9.307784D-01 Symmetry=b2
5706
MO Center= 2.3D-17, 4.8D-16, 1.4D-01, r^2= 1.4D+00
5707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5708
----- ------------ --------------- ----- ------------ ---------------
5709
24 0.337385 2 O s 38 -0.337385 3 O s
5710
20 0.331641 2 O s 34 -0.331641 3 O s
5711
50 -0.255658 4 C py 19 -0.151880 2 O s
5714
Vector 12 Occ=1.000000D+00 E=-7.122074D-01 Symmetry=a1
5715
MO Center= 2.0D-16, 7.2D-16, 1.7D+00, r^2= 1.3D+00
5716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5717
----- ------------ --------------- ----- ------------ ---------------
5718
62 0.377236 5 C s 66 0.373625 5 C s
5719
51 0.212167 4 C pz 61 -0.191843 5 C s
5721
Vector 13 Occ=1.000000D+00 E=-5.095954D-01 Symmetry=a1
5722
MO Center= -6.5D-20, 5.0D-16, 1.2D+00, r^2= 2.7D+00
5723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5724
----- ------------ --------------- ----- ------------ ---------------
5725
65 0.314541 5 C pz 48 -0.269289 4 C s
5726
52 -0.238937 4 C s 24 0.218507 2 O s
5729
Vector 14 Occ=1.000000D+00 E=-4.406112D-01 Symmetry=b2
5730
MO Center= -3.8D-16, 3.8D-14, 1.4D+00, r^2= 2.7D+00
5731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5732
----- ------------ --------------- ----- ------------ ---------------
5733
64 0.372703 5 C py 50 0.219134 4 C py
5734
75 -0.179549 6 H s 77 0.179549 7 H s
5735
68 0.171798 5 C py 23 -0.168008 2 O pz
5736
37 0.168008 3 O pz 24 0.163789 2 O s
5739
Vector 15 Occ=1.000000D+00 E=-4.325117D-01 Symmetry=a1
5740
MO Center= -8.2D-16, -2.7D-14, 5.1D-01, r^2= 2.4D+00
5741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5742
----- ------------ --------------- ----- ------------ ---------------
5743
51 0.341466 4 C pz 22 -0.304844 2 O py
5744
36 0.304844 3 O py 65 -0.232623 5 C pz
5745
24 0.207189 2 O s 38 0.207189 3 O s
5746
26 -0.176971 2 O py 40 0.176971 3 O py
5748
Vector 16 Occ=1.000000D+00 E=-4.032004D-01 Symmetry=b1
5749
MO Center= -2.4D-16, -1.3D-15, 4.1D-01, r^2= 1.7D+00
5750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5751
----- ------------ --------------- ----- ------------ ---------------
5752
49 0.365871 4 C px 21 0.303207 2 O px
5753
35 0.303207 3 O px 53 0.188387 4 C px
5754
25 0.187048 2 O px 39 0.187048 3 O px
5757
Vector 17 Occ=1.000000D+00 E=-3.846356D-01 Symmetry=b2
5758
MO Center= 7.2D-30, -7.5D-15, 8.4D-01, r^2= 3.1D+00
5759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5760
----- ------------ --------------- ----- ------------ ---------------
5761
50 0.294972 4 C py 64 -0.275018 5 C py
5762
22 -0.252674 2 O py 36 -0.252674 3 O py
5763
23 -0.190929 2 O pz 37 0.190929 3 O pz
5764
75 0.157955 6 H s 77 -0.157955 7 H s
5765
26 -0.151575 2 O py 40 -0.151575 3 O py
5767
Vector 18 Occ=1.000000D+00 E=-2.627245D-01 Symmetry=a1
5768
MO Center= -2.3D-17, -4.8D-16, 2.1D-01, r^2= 2.3D+00
5769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5770
----- ------------ --------------- ----- ------------ ---------------
5771
23 0.404014 2 O pz 37 0.404014 3 O pz
5772
27 0.281444 2 O pz 41 0.281444 3 O pz
5773
65 0.238743 5 C pz 66 -0.234407 5 C s
5776
Vector 19 Occ=1.000000D+00 E=-2.599897D-01 Symmetry=a2
5777
MO Center= -3.5D-16, 1.5D-14, 3.0D-04, r^2= 1.8D+00
5778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5779
----- ------------ --------------- ----- ------------ ---------------
5780
21 0.456722 2 O px 35 -0.456722 3 O px
5781
25 0.356470 2 O px 39 -0.356470 3 O px
5783
Vector 20 Occ=1.000000D+00 E=-2.393741D-01 Symmetry=b2
5784
MO Center= 5.4D-16, -4.1D-15, 8.5D-02, r^2= 2.1D+00
5785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5786
----- ------------ --------------- ----- ------------ ---------------
5787
23 -0.336059 2 O pz 37 0.336059 3 O pz
5788
22 0.321308 2 O py 36 0.321308 3 O py
5789
26 0.258814 2 O py 40 0.258814 3 O py
5790
27 -0.227865 2 O pz 41 0.227865 3 O pz
5792
Vector 21 Occ=1.000000D+00 E=-2.285801D-01 Symmetry=b1
5793
MO Center= 5.6D-17, -1.6D-14, 1.6D+00, r^2= 1.9D+00
5794
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5795
----- ------------ --------------- ----- ------------ ---------------
5796
63 0.550154 5 C px 67 0.470079 5 C px
5797
21 -0.207577 2 O px 35 -0.207577 3 O px
5798
25 -0.155066 2 O px 39 -0.155066 3 O px
5800
Vector 22 Occ=0.000000D+00 E=-2.262024D-03 Symmetry=a1
5801
MO Center= 6.0D-15, -2.6D-15, -2.3D+00, r^2= 8.9D+00
5802
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5803
----- ------------ --------------- ----- ------------ ---------------
5804
10 1.133272 1 Na s 2 -0.198188 1 Na s
5807
Vector 23 Occ=0.000000D+00 E= 3.027896D-02 Symmetry=b1
5808
MO Center= -1.7D-14, 4.6D-16, -2.0D+00, r^2= 1.4D+01
5809
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5810
----- ------------ --------------- ----- ------------ ---------------
5811
11 1.021035 1 Na px 49 -0.150589 4 C px
5814
Vector 24 Occ=0.000000D+00 E= 3.136830D-02 Symmetry=b2
5815
MO Center= 8.9D-17, 1.8D-15, -2.1D+00, r^2= 1.5D+01
5816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5817
----- ------------ --------------- ----- ------------ ---------------
5820
Vector 25 Occ=0.000000D+00 E= 3.755127D-02 Symmetry=a1
5821
MO Center= 1.3D-14, 8.1D-16, -1.6D+00, r^2= 1.6D+01
5822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5823
----- ------------ --------------- ----- ------------ ---------------
5824
13 1.226917 1 Na pz 10 0.474165 1 Na s
5825
6 -0.353896 1 Na s 66 -0.251659 5 C s
5826
9 -0.237053 1 Na pz 24 -0.178753 2 O s
5829
Vector 26 Occ=0.000000D+00 E= 8.493570D-02 Symmetry=b1
5830
MO Center= -1.9D-16, 1.5D-15, 5.3D-01, r^2= 2.6D+00
5831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5832
----- ------------ --------------- ----- ------------ ---------------
5833
53 0.634269 4 C px 49 0.575620 4 C px
5834
67 -0.354577 5 C px 25 -0.341115 2 O px
5835
39 -0.341115 3 O px 21 -0.298882 2 O px
5836
35 -0.298882 3 O px 11 0.250279 1 Na px
5837
63 -0.230403 5 C px 7 -0.155460 1 Na px
5839
Vector 27 Occ=0.000000D+00 E= 1.342759D-01 Symmetry=a1
5840
MO Center= 1.4D-15, 3.8D-15, -3.0D+00, r^2= 9.5D+00
5841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5842
----- ------------ --------------- ----- ------------ ---------------
5843
6 1.974623 1 Na s 10 -1.705653 1 Na s
5844
9 -0.439884 1 Na pz 13 0.370326 1 Na pz
5846
Vector 28 Occ=0.000000D+00 E= 1.536908D-01 Symmetry=a1
5847
MO Center= 2.3D-16, -7.6D-15, 2.4D+00, r^2= 4.6D+00
5848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5849
----- ------------ --------------- ----- ------------ ---------------
5850
66 1.845345 5 C s 76 -1.413254 6 H s
5851
78 -1.413254 7 H s 69 0.686891 5 C pz
5852
10 0.360259 1 Na s 13 0.252813 1 Na pz
5853
65 0.243788 5 C pz 6 -0.203146 1 Na s
5856
Vector 29 Occ=0.000000D+00 E= 1.702155D-01 Symmetry=b2
5857
MO Center= 1.8D-16, 4.6D-15, 9.4D-01, r^2= 9.5D+00
5858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5859
----- ------------ --------------- ----- ------------ ---------------
5860
76 1.259453 6 H s 78 -1.259453 7 H s
5861
68 1.141598 5 C py 8 0.853721 1 Na py
5862
12 -0.485434 1 Na py 64 0.333297 5 C py
5864
Vector 30 Occ=0.000000D+00 E= 1.783925D-01 Symmetry=b1
5865
MO Center= -3.0D-15, 7.1D-16, -1.9D+00, r^2= 7.8D+00
5866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5867
----- ------------ --------------- ----- ------------ ---------------
5868
7 1.381756 1 Na px 11 -0.863249 1 Na px
5871
Vector 31 Occ=0.000000D+00 E= 2.020427D-01 Symmetry=b2
5872
MO Center= -7.7D-18, 4.4D-16, -4.9D-01, r^2= 1.1D+01
5873
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5874
----- ------------ --------------- ----- ------------ ---------------
5875
8 1.168057 1 Na py 76 -1.016787 6 H s
5876
78 1.016787 7 H s 68 -0.894695 5 C py
5877
12 -0.697121 1 Na py 64 -0.273662 5 C py
5878
4 -0.175603 1 Na py 24 0.160038 2 O s
5879
38 -0.160038 3 O s 54 0.156816 4 C py
5881
Vector 32 Occ=0.000000D+00 E= 2.343899D-01 Symmetry=a1
5882
MO Center= 3.1D-16, -7.2D-15, -9.6D-01, r^2= 8.1D+00
5883
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5884
----- ------------ --------------- ----- ------------ ---------------
5885
9 1.486012 1 Na pz 52 1.298628 4 C s
5886
66 -1.211063 5 C s 69 0.928566 5 C pz
5887
6 0.916466 1 Na s 55 0.888591 4 C pz
5888
13 -0.726403 1 Na pz 10 -0.517444 1 Na s
5889
24 -0.341973 2 O s 38 -0.341973 3 O s
5891
Vector 33 Occ=0.000000D+00 E= 2.835920D-01 Symmetry=a1
5892
MO Center= -1.8D-16, -2.1D-17, 8.9D-01, r^2= 5.4D+00
5893
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5894
----- ------------ --------------- ----- ------------ ---------------
5895
52 2.897576 4 C s 69 1.925047 5 C pz
5896
66 -1.461814 5 C s 55 1.129333 4 C pz
5897
9 -0.683334 1 Na pz 6 -0.417961 1 Na s
5898
76 -0.402069 6 H s 78 -0.402069 7 H s
5899
27 -0.356522 2 O pz 41 -0.356522 3 O pz
5901
Vector 34 Occ=0.000000D+00 E= 3.741086D-01 Symmetry=a1
5902
MO Center= 1.0D-16, -5.8D-17, -5.7D-02, r^2= 3.6D+00
5903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5904
----- ------------ --------------- ----- ------------ ---------------
5905
55 1.932138 4 C pz 52 -1.411231 4 C s
5906
24 1.022804 2 O s 38 1.022804 3 O s
5907
66 -1.019101 5 C s 69 1.006461 5 C pz
5908
26 0.761467 2 O py 40 -0.761467 3 O py
5909
51 0.422771 4 C pz 10 0.295429 1 Na s
5911
Vector 35 Occ=0.000000D+00 E= 3.864699D-01 Symmetry=b2
5912
MO Center= 1.6D-16, -2.2D-15, 6.3D-01, r^2= 4.7D+00
5913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5914
----- ------------ --------------- ----- ------------ ---------------
5915
54 2.583474 4 C py 24 1.555078 2 O s
5916
38 -1.555078 3 O s 68 -0.984712 5 C py
5917
76 -0.785560 6 H s 78 0.785560 7 H s
5918
26 0.496332 2 O py 40 0.496332 3 O py
5919
27 0.462966 2 O pz 41 -0.462966 3 O pz
5921
Vector 36 Occ=0.000000D+00 E= 4.151288D-01 Symmetry=a2
5922
MO Center= -4.6D-17, 9.0D-16, -2.0D+00, r^2= 2.8D+00
5923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5924
----- ------------ --------------- ----- ------------ ---------------
5925
14 0.997578 1 Na d -2
5927
Vector 37 Occ=0.000000D+00 E= 4.193856D-01 Symmetry=b1
5928
MO Center= -3.8D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00
5929
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5930
----- ------------ --------------- ----- ------------ ---------------
5931
17 0.964939 1 Na d 1 53 -0.243647 4 C px
5934
Vector 38 Occ=0.000000D+00 E= 4.224887D-01 Symmetry=a1
5935
MO Center= 4.6D-15, -1.0D-14, -1.6D+00, r^2= 4.1D+00
5936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5937
----- ------------ --------------- ----- ------------ ---------------
5938
18 0.924662 1 Na d 2 55 0.753498 4 C pz
5939
69 0.701800 5 C pz 66 -0.552122 5 C s
5940
24 0.333490 2 O s 38 0.333490 3 O s
5941
51 0.254675 4 C pz 16 0.244739 1 Na d 0
5942
26 0.245763 2 O py 40 -0.245763 3 O py
5944
Vector 39 Occ=0.000000D+00 E= 5.413699D-01 Symmetry=b1
5945
MO Center= 9.6D-17, 7.7D-17, 1.9D+00, r^2= 2.5D+00
5946
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5947
----- ------------ --------------- ----- ------------ ---------------
5948
67 -1.014074 5 C px 63 0.980899 5 C px
5949
49 0.364101 4 C px 53 -0.247127 4 C px
5952
DFT Final Beta Molecular Orbital Analysis
5953
-----------------------------------------
5955
Vector 6 Occ=1.000000D+00 E=-2.179585D+00 Symmetry=a1
5956
MO Center= 1.5D-17, -2.6D-19, -2.0D+00, r^2= 2.1D-01
5957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5958
----- ------------ --------------- ----- ------------ ---------------
5959
2 1.026740 1 Na s 1 -0.246122 1 Na s
5961
Vector 7 Occ=1.000000D+00 E=-1.112596D+00 Symmetry=a1
5962
MO Center= -6.3D-15, -3.5D-16, -1.9D+00, r^2= 3.4D-01
5963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5964
----- ------------ --------------- ----- ------------ ---------------
5967
Vector 8 Occ=1.000000D+00 E=-1.112399D+00 Symmetry=b1
5968
MO Center= 6.2D-15, 2.7D-18, -2.0D+00, r^2= 2.4D-01
5969
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5970
----- ------------ --------------- ----- ------------ ---------------
5973
Vector 9 Occ=1.000000D+00 E=-1.111299D+00 Symmetry=b2
5974
MO Center= -1.3D-29, 1.4D-16, -2.0D+00, r^2= 2.4D-01
5975
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5976
----- ------------ --------------- ----- ------------ ---------------
5979
Vector 10 Occ=1.000000D+00 E=-1.017727D+00 Symmetry=a1
5980
MO Center= 8.1D-17, -8.6D-15, 1.3D-01, r^2= 1.2D+00
5981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5982
----- ------------ --------------- ----- ------------ ---------------
5983
20 0.278412 2 O s 34 0.278412 3 O s
5984
24 0.272713 2 O s 38 0.272713 3 O s
5985
48 0.258696 4 C s 5 -0.158212 1 Na pz
5987
Vector 11 Occ=1.000000D+00 E=-9.261002D-01 Symmetry=b2
5988
MO Center= 8.7D-17, 8.6D-15, 1.4D-01, r^2= 1.4D+00
5989
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5990
----- ------------ --------------- ----- ------------ ---------------
5991
24 0.335923 2 O s 38 -0.335923 3 O s
5992
20 0.329849 2 O s 34 -0.329849 3 O s
5993
50 -0.258496 4 C py 19 -0.151418 2 O s
5996
Vector 12 Occ=1.000000D+00 E=-6.795989D-01 Symmetry=a1
5997
MO Center= -7.3D-17, 2.2D-15, 1.7D+00, r^2= 1.4D+00
5998
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5999
----- ------------ --------------- ----- ------------ ---------------
6000
62 0.356525 5 C s 66 0.309430 5 C s
6001
51 0.228135 4 C pz 61 -0.182381 5 C s
6003
Vector 13 Occ=1.000000D+00 E=-5.015347D-01 Symmetry=a1
6004
MO Center= -1.4D-16, -2.0D-15, 1.2D+00, r^2= 2.8D+00
6005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6006
----- ------------ --------------- ----- ------------ ---------------
6007
65 -0.294558 5 C pz 48 0.269787 4 C s
6008
52 0.229984 4 C s 24 -0.223615 2 O s
6011
Vector 14 Occ=1.000000D+00 E=-4.338894D-01 Symmetry=b2
6012
MO Center= -1.1D-16, 1.0D-14, 1.3D+00, r^2= 2.9D+00
6013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6014
----- ------------ --------------- ----- ------------ ---------------
6015
64 0.345033 5 C py 50 0.235770 4 C py
6016
23 -0.179457 2 O pz 37 0.179457 3 O pz
6017
24 0.176776 2 O s 38 -0.176776 3 O s
6018
75 -0.177656 6 H s 77 0.177656 7 H s
6020
Vector 15 Occ=1.000000D+00 E=-4.287077D-01 Symmetry=a1
6021
MO Center= 5.6D-16, -1.8D-14, 5.6D-01, r^2= 2.4D+00
6022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6023
----- ------------ --------------- ----- ------------ ---------------
6024
51 0.348434 4 C pz 22 -0.299412 2 O py
6025
36 0.299412 3 O py 65 -0.233751 5 C pz
6026
24 0.202120 2 O s 38 0.202120 3 O s
6027
26 -0.174746 2 O py 40 0.174746 3 O py
6029
Vector 16 Occ=1.000000D+00 E=-3.890916D-01 Symmetry=b1
6030
MO Center= -5.8D-16, 2.2D-15, 3.0D-01, r^2= 1.6D+00
6031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6032
----- ------------ --------------- ----- ------------ ---------------
6033
49 0.383016 4 C px 21 0.310210 2 O px
6034
35 0.310210 3 O px 53 0.207384 4 C px
6035
25 0.194129 2 O px 39 0.194129 3 O px
6037
Vector 17 Occ=1.000000D+00 E=-3.807062D-01 Symmetry=b2
6038
MO Center= -1.9D-29, 5.6D-15, 9.8D-01, r^2= 3.2D+00
6039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6040
----- ------------ --------------- ----- ------------ ---------------
6041
64 -0.285645 5 C py 50 0.282378 4 C py
6042
22 -0.244556 2 O py 36 -0.244556 3 O py
6043
23 -0.179324 2 O pz 37 0.179324 3 O pz
6044
75 0.174408 6 H s 76 0.173980 6 H s
6045
77 -0.174408 7 H s 78 -0.173980 7 H s
6047
Vector 18 Occ=1.000000D+00 E=-2.572283D-01 Symmetry=a1
6048
MO Center= -1.4D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00
6049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6050
----- ------------ --------------- ----- ------------ ---------------
6051
23 0.403586 2 O pz 37 0.403586 3 O pz
6052
27 0.281372 2 O pz 41 0.281372 3 O pz
6053
65 0.234934 5 C pz 66 -0.222816 5 C s
6056
Vector 19 Occ=1.000000D+00 E=-2.443565D-01 Symmetry=a2
6057
MO Center= 1.1D-16, -4.0D-15, 7.5D-04, r^2= 1.9D+00
6058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6059
----- ------------ --------------- ----- ------------ ---------------
6060
21 0.451799 2 O px 35 -0.451799 3 O px
6061
25 0.361446 2 O px 39 -0.361446 3 O px
6063
Vector 20 Occ=1.000000D+00 E=-2.371750D-01 Symmetry=b2
6064
MO Center= -2.5D-16, -2.5D-14, 8.8D-02, r^2= 2.1D+00
6065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6066
----- ------------ --------------- ----- ------------ ---------------
6067
23 -0.335131 2 O pz 37 0.335131 3 O pz
6068
22 0.320843 2 O py 36 0.320843 3 O py
6069
26 0.259121 2 O py 40 0.259121 3 O py
6070
27 -0.227951 2 O pz 41 0.227951 3 O pz
6072
Vector 21 Occ=0.000000D+00 E=-8.697772D-02 Symmetry=b1
6073
MO Center= 2.9D-16, -4.5D-17, 1.5D+00, r^2= 2.1D+00
6074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6075
----- ------------ --------------- ----- ------------ ---------------
6076
67 0.490285 5 C px 63 0.451787 5 C px
6077
21 -0.215344 2 O px 35 -0.215344 3 O px
6078
25 -0.184157 2 O px 39 -0.184157 3 O px
6081
Vector 22 Occ=0.000000D+00 E=-1.939188D-03 Symmetry=a1
6082
MO Center= -2.3D-16, 2.4D-17, -2.4D+00, r^2= 8.9D+00
6083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6084
----- ------------ --------------- ----- ------------ ---------------
6085
10 1.133060 1 Na s 2 -0.197829 1 Na s
6088
Vector 23 Occ=0.000000D+00 E= 3.061339D-02 Symmetry=b1
6089
MO Center= -3.3D-15, 4.1D-16, -2.0D+00, r^2= 1.4D+01
6090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6091
----- ------------ --------------- ----- ------------ ---------------
6094
Vector 24 Occ=0.000000D+00 E= 3.143287D-02 Symmetry=b2
6095
MO Center= 9.9D-17, 2.5D-15, -2.1D+00, r^2= 1.5D+01
6096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6097
----- ------------ --------------- ----- ------------ ---------------
6100
Vector 25 Occ=0.000000D+00 E= 3.825331D-02 Symmetry=a1
6101
MO Center= 3.6D-15, -1.2D-15, -1.6D+00, r^2= 1.6D+01
6102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6103
----- ------------ --------------- ----- ------------ ---------------
6104
13 1.231310 1 Na pz 10 0.488049 1 Na s
6105
6 -0.356754 1 Na s 66 -0.247516 5 C s
6106
9 -0.237846 1 Na pz 24 -0.181505 2 O s
6109
Vector 26 Occ=0.000000D+00 E= 1.078975D-01 Symmetry=b1
6110
MO Center= -1.4D-15, 1.5D-15, 7.6D-01, r^2= 2.7D+00
6111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6112
----- ------------ --------------- ----- ------------ ---------------
6113
53 0.622793 4 C px 49 0.559449 4 C px
6114
67 -0.484168 5 C px 25 -0.328236 2 O px
6115
39 -0.328236 3 O px 21 -0.276788 2 O px
6116
35 -0.276788 3 O px 63 -0.269043 5 C px
6119
Vector 27 Occ=0.000000D+00 E= 1.343505D-01 Symmetry=a1
6120
MO Center= 9.3D-16, -5.2D-16, -3.0D+00, r^2= 9.4D+00
6121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6122
----- ------------ --------------- ----- ------------ ---------------
6123
6 1.973963 1 Na s 10 -1.708407 1 Na s
6124
9 -0.445695 1 Na pz 13 0.368763 1 Na pz
6126
Vector 28 Occ=0.000000D+00 E= 1.651113D-01 Symmetry=a1
6127
MO Center= 1.9D-16, 1.1D-16, 2.4D+00, r^2= 4.6D+00
6128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6129
----- ------------ --------------- ----- ------------ ---------------
6130
66 1.755848 5 C s 76 -1.438528 6 H s
6131
78 -1.438528 7 H s 69 0.811917 5 C pz
6132
10 0.302841 1 Na s 65 0.258918 5 C pz
6133
13 0.209750 1 Na pz 62 0.174985 5 C s
6136
Vector 29 Occ=0.000000D+00 E= 1.730698D-01 Symmetry=b2
6137
MO Center= -3.5D-16, 3.4D-15, 5.8D-01, r^2= 1.0D+01
6138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6139
----- ------------ --------------- ----- ------------ ---------------
6140
76 1.181892 6 H s 78 -1.181892 7 H s
6141
68 1.081077 5 C py 8 0.942773 1 Na py
6142
12 -0.539478 1 Na py 64 0.311235 5 C py
6144
Vector 30 Occ=0.000000D+00 E= 1.790842D-01 Symmetry=b1
6145
MO Center= -5.0D-16, 1.4D-15, -2.0D+00, r^2= 7.8D+00
6146
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6147
----- ------------ --------------- ----- ------------ ---------------
6148
7 1.382513 1 Na px 11 -0.863298 1 Na px
6151
Vector 31 Occ=0.000000D+00 E= 2.042212D-01 Symmetry=b2
6152
MO Center= -5.5D-16, 4.2D-15, -1.4D-01, r^2= 1.1D+01
6153
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6154
----- ------------ --------------- ----- ------------ ---------------
6155
76 -1.117033 6 H s 78 1.117033 7 H s
6156
8 1.097461 1 Na py 68 -0.992010 5 C py
6157
12 -0.655962 1 Na py 64 -0.298305 5 C py
6158
54 0.167194 4 C py 4 -0.164523 1 Na py
6159
24 0.152782 2 O s 38 -0.152782 3 O s
6161
Vector 32 Occ=0.000000D+00 E= 2.386861D-01 Symmetry=a1
6162
MO Center= 1.3D-16, -1.2D-14, -1.1D+00, r^2= 8.1D+00
6163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6164
----- ------------ --------------- ----- ------------ ---------------
6165
9 1.528708 1 Na pz 66 -1.175642 5 C s
6166
52 1.062848 4 C s 6 0.964242 1 Na s
6167
13 -0.766571 1 Na pz 55 0.763585 4 C pz
6168
69 0.709864 5 C pz 10 -0.558508 1 Na s
6169
24 -0.331571 2 O s 38 -0.331571 3 O s
6171
Vector 33 Occ=0.000000D+00 E= 2.903274D-01 Symmetry=a1
6172
MO Center= -1.2D-16, 1.2D-15, 1.1D+00, r^2= 4.7D+00
6173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6174
----- ------------ --------------- ----- ------------ ---------------
6175
52 3.083306 4 C s 69 1.979593 5 C pz
6176
66 -1.638934 5 C s 55 1.168946 4 C pz
6177
9 -0.558571 1 Na pz 27 -0.355612 2 O pz
6178
41 -0.355612 3 O pz 76 -0.331224 6 H s
6179
78 -0.331224 7 H s 6 -0.325945 1 Na s
6181
Vector 34 Occ=0.000000D+00 E= 3.749556D-01 Symmetry=a1
6182
MO Center= -1.4D-16, -7.3D-14, -4.3D-02, r^2= 3.7D+00
6183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6184
----- ------------ --------------- ----- ------------ ---------------
6185
55 1.966459 4 C pz 52 -1.328829 4 C s
6186
66 -1.070060 5 C s 69 1.049638 5 C pz
6187
24 1.012478 2 O s 38 1.012478 3 O s
6188
26 0.755077 2 O py 40 -0.755077 3 O py
6189
51 0.424292 4 C pz 9 0.291445 1 Na pz
6191
Vector 35 Occ=0.000000D+00 E= 3.875143D-01 Symmetry=b2
6192
MO Center= -1.1D-17, 8.6D-14, 6.3D-01, r^2= 4.7D+00
6193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6194
----- ------------ --------------- ----- ------------ ---------------
6195
54 2.594826 4 C py 24 1.561771 2 O s
6196
38 -1.561771 3 O s 68 -1.011487 5 C py
6197
76 -0.803651 6 H s 78 0.803651 7 H s
6198
26 0.497290 2 O py 40 0.497290 3 O py
6199
27 0.463031 2 O pz 41 -0.463031 3 O pz
6201
Vector 36 Occ=0.000000D+00 E= 4.153936D-01 Symmetry=a2
6202
MO Center= 7.7D-16, -1.2D-16, -2.0D+00, r^2= 2.8D+00
6203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6204
----- ------------ --------------- ----- ------------ ---------------
6205
14 0.998102 1 Na d -2
6207
Vector 37 Occ=0.000000D+00 E= 4.202383D-01 Symmetry=b1
6208
MO Center= 3.0D-17, 3.1D-15, -1.8D+00, r^2= 3.1D+00
6209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6210
----- ------------ --------------- ----- ------------ ---------------
6211
17 0.964581 1 Na d 1 53 -0.249227 4 C px
6214
Vector 38 Occ=0.000000D+00 E= 4.228310D-01 Symmetry=a1
6215
MO Center= 9.2D-16, -5.3D-15, -1.6D+00, r^2= 4.2D+00
6216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6217
----- ------------ --------------- ----- ------------ ---------------
6218
18 0.922949 1 Na d 2 55 0.786498 4 C pz
6219
69 0.720272 5 C pz 66 -0.580095 5 C s
6220
24 0.343624 2 O s 38 0.343624 3 O s
6221
51 0.261945 4 C pz 26 0.253191 2 O py
6222
40 -0.253191 3 O py 16 0.242651 1 Na d 0
6224
Vector 39 Occ=0.000000D+00 E= 5.435510D-01 Symmetry=b2
6225
MO Center= 2.4D-18, -2.3D-14, -1.5D+00, r^2= 4.2D+00
6226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6227
----- ------------ --------------- ----- ------------ ---------------
6228
15 1.175302 1 Na d -1 54 -1.011995 4 C py
6229
8 0.437763 1 Na py 27 -0.417189 2 O pz
6230
41 0.417189 3 O pz 23 -0.245859 2 O pz
6231
37 0.245859 3 O pz 24 -0.241334 2 O s
6232
38 0.241334 3 O s 76 0.236507 6 H s
6235
alpha - beta orbital overlaps
6236
-----------------------------
6239
alpha 1 2 3 4 5 6 7 8 9 10
6240
beta 1 2 3 4 5 6 7 8 9 10
6241
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
6244
alpha 11 12 13 14 15 16 17 18 19 20
6245
beta 11 12 13 14 15 16 17 18 19 20
6246
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
6249
alpha 21 22 23 24 25 26 27 28 29 30
6250
beta 21 22 23 24 25 26 27 28 29 30
6251
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
6254
alpha 31 32 33 34 35 36 37 38 39 40
6255
beta 31 32 33 34 35 36 37 38 41 39
6256
overlap 0.997 0.994 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000
6259
alpha 41 42 43 44 45 46 47 48 49 50
6260
beta 40 42 43 44 45 46 47 49 48 50
6261
overlap 0.994 0.993 1.000 0.965 0.998 1.000 0.996 0.957 1.000 0.960
6264
alpha 51 52 53 54 55 56 57 58 59 60
6265
beta 51 52 53 54 55 56 57 58 59 60
6266
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.990
6269
alpha 61 62 63 64 65 66 67 68 69 70
6270
beta 61 62 63 64 65 66 67 68 69 70
6271
overlap 0.990 1.000 1.000 0.997 1.000 0.997 1.000 0.987 0.997 1.000
6274
alpha 71 72 73 74 75 76 77 78
6275
beta 71 72 73 74 75 76 77 78
6276
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
6278
--------------------------
6279
Expectation value of S2:
6280
--------------------------
6281
<S2> = 0.7546 (Exact = 0.7500)
6286
x = 0.00000000 y = 0.00000000 z = -0.20427264
6288
moments of inertia (a.u.)
6290
717.235547593505 0.000000000000 0.000000000000
6291
0.000000000000 565.779454304131 0.000000000000
6292
0.000000000000 0.000000000000 151.456093289373
6294
Multipole analysis of the density
6295
---------------------------------
6297
L x y z total alpha beta nuclear
6298
- - - - ----- ----- ---- -------
6299
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
6301
1 1 0 0 0.000000 0.000000 0.000000 0.000000
6302
1 0 1 0 0.000000 0.000000 0.000000 0.000000
6303
1 0 0 1 -2.457712 -2.141801 1.182974 -1.498885
6305
2 2 0 0 -20.407248 -11.229871 -9.177377 0.000000
6306
2 1 1 0 0.000000 0.000000 0.000000 0.000000
6307
2 1 0 1 0.000000 0.000000 0.000000 0.000000
6308
2 0 2 0 -26.417692 -53.198169 -52.027899 78.808376
6309
2 0 1 1 0.000000 0.000000 0.000000 0.000000
6310
2 0 0 2 -4.822420 -160.212955 -146.659087 302.049622
6313
Parallel integral file used 32 records with 0 large values
6316
step= 1.00 grad=-4.0D-04 hess= 2.3D-04 energy= -390.212298 mode=downhill
6317
new step= 0.87 predicted energy= -390.212302
6324
Geometry "geometry" -> "geometry"
6325
---------------------------------
6327
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
6329
No. Tag Charge X Y Z
6330
---- ---------------- ---------- -------------- -------------- --------------
6331
1 na 11.0000 0.00000000 0.00000000 -1.97918902
6332
2 o 8.0000 0.00000000 -1.12755383 -0.01228669
6333
3 o 8.0000 0.00000000 1.12755383 -0.01228669
6334
4 c 6.0000 0.00000000 0.00000000 0.59086020
6335
5 c 6.0000 0.00000000 0.00000000 2.06261131
6336
6 h 1.0000 0.00000000 -0.92859207 2.62536668
6337
7 h 1.0000 0.00000000 0.92859207 2.62536668
6348
Effective nuclear repulsion energy (a.u.) 169.6961547636
6350
Nuclear Dipole moment (a.u.)
6351
----------------------------
6353
---------------- ---------------- ----------------
6354
0.0000000000 0.0000000000 -1.5044180288
6356
Symmetry information
6357
--------------------
6362
No. of unique centers 5
6364
Symmetry unique atoms
6377
dielectric constant -eps- = 78.40
6378
charge screening approach = 1
6379
screen = (eps-1)/(eps ) = 0.98724
6380
-lineq- algorithm = 1
6382
-bem- high level = 3
6383
-bem- from -octahedral-
6384
solvent radius (ang.) = 0.500
6395
solvent accessible surface
6396
--------------------------
6398
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
6399
1 0.00000000 0.00000000 -3.74012493 1.755
6400
2 0.00000000 -2.13076778 -0.02321847 1.720
6401
3 0.00000000 2.13076778 -0.02321847 1.720
6402
4 0.00000000 0.00000000 1.11656387 2.000
6403
5 0.00000000 0.00000000 3.89777020 2.000
6404
6 0.00000000 -1.75478456 4.96122365 1.300
6405
7 0.00000000 1.75478456 4.96122365 1.300
6406
number of segments per atom = 32
6407
number of points per atom = 128
6409
----------------------
6417
number of -cosmo- surface points = 108
6418
molecular surface = 94.469 angstrom**2
6419
molecular volume = 56.022 angstrom**3
6420
G(cav/disp) = 1.332 kcal/mol
6421
...... end of -cosmo- initialization ......
6424
Caching 1-el integrals
6428
SCF calculation type: DFT
6429
Wavefunction type: spin polarized.
6431
No. of electrons : 41
6432
Alpha electrons : 21
6435
Spin multiplicity: 2
6436
Use of symmetry is: on ; symmetry adaption is: on
6437
Maximum number of iterations: 30
6438
AO basis - number of functions: 78
6439
number of shells: 36
6440
Convergence on energy requested: 1.00D-06
6441
Convergence on density requested: 1.00D-05
6442
Convergence on gradient requested: 5.00D-04
6446
B3LYP Method XC Potential
6447
Hartree-Fock (Exact) Exchange 0.200
6448
Slater Exchange Functional 0.800 local
6449
Becke 1988 Exchange Functional 0.720 non-local
6450
Lee-Yang-Parr Correlation Functional 0.810
6451
VWN I RPA Correlation Functional 0.190 local
6455
Grid used for XC integration: medium
6456
Radial quadrature: Mura-Knowles
6457
Angular quadrature: Lebedev.
6458
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6459
--- ---------- --------- --------- ---------
6465
Number of quadrature shells: 280
6466
Spatial weights used: Erf1
6468
Convergence Information
6469
-----------------------
6470
Convergence aids based upon iterative change in
6471
total energy or number of iterations.
6472
Levelshifting, if invoked, occurs when the
6473
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6474
DIIS, if invoked, will attempt to extrapolate
6475
using up to (NFOCK): 10 stored Fock matrices.
6477
Damping( 0%) Levelshifting(0.5) DIIS
6478
--------------- ------------------- ---------------
6479
dE on: start ASAP start
6480
dE off: 2 iters 30 iters 30 iters
6483
Screening Tolerance Information
6484
-------------------------------
6485
Density screening/tol_rho: 1.00D-10
6486
AO Gaussian exp screening on grid/accAOfunc: 14
6487
CD Gaussian exp screening on grid/accCDfunc: 20
6488
XC Gaussian exp screening on grid/accXCfunc: 20
6489
Schwarz screening/accCoul: 1.00D-08
6492
Loading old vectors from job with title :
6497
Symmetry analysis of molecular orbitals - initial alpha
6498
-------------------------------------------------------
6500
Numbering of irreducible representations:
6506
1 a1 2 b2 3 a1 4 a1 5 a1
6507
6 a1 7 a1 8 b1 9 b2 10 a1
6508
11 b2 12 a1 13 a1 14 b2 15 a1
6509
16 b1 17 b2 18 a1 19 a2 20 b2
6510
21 b1 22 a1 23 b1 24 b2 25 a1
6511
26 b1 27 a1 28 a1 29 b2 30 b1
6515
Symmetry analysis of molecular orbitals - initial beta
6516
------------------------------------------------------
6518
Numbering of irreducible representations:
6524
1 a1 2 b2 3 a1 4 a1 5 a1
6525
6 a1 7 a1 8 b1 9 b2 10 a1
6526
11 b2 12 a1 13 a1 14 b2 15 a1
6527
16 b1 17 b2 18 a1 19 a2 20 b2
6528
21 b1 22 a1 23 b1 24 b2 25 a1
6529
26 b1 27 a1 28 a1 29 b2 30 b1
6532
Time after variat. SCF: 48.3
6533
Time prior to 1st pass: 48.3
6535
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
6536
Record size in doubles = 65536 No. of integs per rec = 43688
6537
Max. records in memory = 14 Max. records in file = 2207
6538
No. of bits per label = 8 No. of bits per value = 64
6541
#quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0%
6544
File balance: exchanges= 0 moved= 0 time= 0.0
6547
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
6548
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6549
Max. records in memory = 12 Max. recs in file = 11774
6552
Memory utilization after 1st SCF pass:
6553
Heap Space remaining (MW): 12.04 12037228
6554
Stack Space remaining (MW): 13.11 13106339
6556
convergence iter energy DeltaE RMS-Dens Diis-err time
6557
---------------- ----- ----------------- --------- --------- --------- ------
6559
d= 0,ls=0.0,diis 1 -390.1657530167 -5.60D+02 1.76D-03 2.65D-03 49.3
6561
d= 0,ls=0.0,diis 2 -390.1684920455 -2.74D-03 4.52D-04 1.17D-03 49.6
6563
d= 0,ls=0.0,diis 3 -390.1689172935 -4.25D-04 1.37D-04 2.21D-04 50.0
6565
d= 0,ls=0.0,diis 4 -390.1689869257 -6.96D-05 4.69D-05 4.81D-05 50.3
6567
d= 0,ls=0.0,diis 5 -390.1690046498 -1.77D-05 1.33D-05 1.92D-06 50.7
6570
d= 0,ls=0.0,diis 6 -390.1690055642 -9.14D-07 1.99D-06 1.31D-08 51.0
6572
d= 0,ls=0.0,diis 7 -390.1690055763 -1.21D-08 9.66D-07 2.66D-09 51.4
6575
Memory utilization after 1st SCF pass:
6576
Heap Space remaining (MW): 12.04 12037228
6577
Stack Space remaining (MW): 13.11 13106339
6579
convergence iter energy DeltaE RMS-Dens Diis-err time
6580
---------------- ----- ----------------- --------- --------- --------- ------
6581
COSMO solvation phase
6582
d= 0,ls=0.0,diis 1 -390.2088375463 -3.98D-02 1.54D-03 2.36D-03 51.9
6584
d= 0,ls=0.0,diis 2 -390.2119391050 -3.10D-03 3.63D-04 7.97D-04 52.4
6586
d= 0,ls=0.0,diis 3 -390.2121460956 -2.07D-04 1.40D-04 3.26D-04 52.9
6588
d= 0,ls=0.0,diis 4 -390.2122553458 -1.09D-04 4.36D-05 3.82D-05 53.4
6590
d= 0,ls=0.0,diis 5 -390.2122707966 -1.55D-05 9.68D-06 1.05D-06 53.9
6592
d= 0,ls=0.0,diis 6 -390.2122712861 -4.90D-07 1.45D-06 1.69D-08 54.4
6596
Total DFT energy = -390.212271286130
6597
One electron energy = -878.767256727121
6598
Coulomb energy = 361.906635367942
6599
Exchange-Corr. energy = -43.336886395272
6600
Nuclear repulsion energy = 169.696154763562
6602
Numeric. integr. density = 40.999999038873
6604
Total iterative time = 6.1s
6607
COSMO solvation results
6608
-----------------------
6610
gas phase energy = -390.1690055763
6611
sol phase energy = -390.2122712861
6612
(electrostatic) solvation energy = 0.0432657099 ( 27.15 kcal/mol)
6614
Occupations of the irreducible representations
6615
----------------------------------------------
6618
-------- -------- --------
6625
DFT Final Alpha Molecular Orbital Analysis
6626
------------------------------------------
6628
Vector 6 Occ=1.000000D+00 E=-2.179399D+00 Symmetry=a1
6629
MO Center= -1.1D-17, 5.5D-19, -2.0D+00, r^2= 2.1D-01
6630
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6631
----- ------------ --------------- ----- ------------ ---------------
6632
2 1.026735 1 Na s 1 -0.246122 1 Na s
6634
Vector 7 Occ=1.000000D+00 E=-1.112529D+00 Symmetry=a1
6635
MO Center= 4.0D-15, 3.8D-16, -1.9D+00, r^2= 3.5D-01
6636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6637
----- ------------ --------------- ----- ------------ ---------------
6640
Vector 8 Occ=1.000000D+00 E=-1.112244D+00 Symmetry=b1
6641
MO Center= -3.9D-15, 3.7D-18, -2.0D+00, r^2= 2.4D-01
6642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6643
----- ------------ --------------- ----- ------------ ---------------
6646
Vector 9 Occ=1.000000D+00 E=-1.111108D+00 Symmetry=b2
6647
MO Center= 7.0D-18, -2.5D-17, -2.0D+00, r^2= 2.4D-01
6648
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6649
----- ------------ --------------- ----- ------------ ---------------
6652
Vector 10 Occ=1.000000D+00 E=-1.021301D+00 Symmetry=a1
6653
MO Center= -8.6D-17, 1.7D-14, 1.3D-01, r^2= 1.2D+00
6654
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6655
----- ------------ --------------- ----- ------------ ---------------
6656
20 0.279966 2 O s 34 0.279966 3 O s
6657
24 0.273393 2 O s 38 0.273393 3 O s
6658
48 0.255492 4 C s 5 -0.165063 1 Na pz
6660
Vector 11 Occ=1.000000D+00 E=-9.307834D-01 Symmetry=b2
6661
MO Center= 1.4D-30, -1.8D-14, 1.4D-01, r^2= 1.4D+00
6662
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6663
----- ------------ --------------- ----- ------------ ---------------
6664
24 0.337461 2 O s 38 -0.337461 3 O s
6665
20 0.331651 2 O s 34 -0.331651 3 O s
6666
50 -0.255582 4 C py 19 -0.151887 2 O s
6669
Vector 12 Occ=1.000000D+00 E=-7.120294D-01 Symmetry=a1
6670
MO Center= -9.8D-17, 1.7D-15, 1.7D+00, r^2= 1.3D+00
6671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6672
----- ------------ --------------- ----- ------------ ---------------
6673
62 0.377319 5 C s 66 0.373650 5 C s
6674
51 0.211896 4 C pz 61 -0.191851 5 C s
6676
Vector 13 Occ=1.000000D+00 E=-5.096554D-01 Symmetry=a1
6677
MO Center= -6.6D-17, 3.8D-15, 1.2D+00, r^2= 2.7D+00
6678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6679
----- ------------ --------------- ----- ------------ ---------------
6680
65 0.314312 5 C pz 48 -0.269412 4 C s
6681
52 -0.239300 4 C s 24 0.218662 2 O s
6684
Vector 14 Occ=1.000000D+00 E=-4.404516D-01 Symmetry=b2
6685
MO Center= 3.7D-16, -1.8D-14, 1.4D+00, r^2= 2.7D+00
6686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6687
----- ------------ --------------- ----- ------------ ---------------
6688
64 0.372137 5 C py 50 0.219777 4 C py
6689
75 -0.179237 6 H s 77 0.179237 7 H s
6690
68 0.171590 5 C py 23 -0.168461 2 O pz
6691
37 0.168461 3 O pz 24 0.163960 2 O s
6694
Vector 15 Occ=1.000000D+00 E=-4.325693D-01 Symmetry=a1
6695
MO Center= -1.0D-15, 2.4D-14, 5.1D-01, r^2= 2.4D+00
6696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6697
----- ------------ --------------- ----- ------------ ---------------
6698
51 0.341527 4 C pz 22 -0.304785 2 O py
6699
36 0.304785 3 O py 65 -0.232682 5 C pz
6700
24 0.207081 2 O s 38 0.207081 3 O s
6701
26 -0.176947 2 O py 40 0.176947 3 O py
6703
Vector 16 Occ=1.000000D+00 E=-4.031739D-01 Symmetry=b1
6704
MO Center= 9.0D-16, -4.8D-15, 4.1D-01, r^2= 1.7D+00
6705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6706
----- ------------ --------------- ----- ------------ ---------------
6707
49 0.365871 4 C px 21 0.303322 2 O px
6708
35 0.303322 3 O px 53 0.188401 4 C px
6709
25 0.187131 2 O px 39 0.187131 3 O px
6712
Vector 17 Occ=1.000000D+00 E=-3.846446D-01 Symmetry=b2
6713
MO Center= -6.0D-16, -7.6D-15, 8.4D-01, r^2= 3.1D+00
6714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6715
----- ------------ --------------- ----- ------------ ---------------
6716
50 0.294540 4 C py 64 -0.275791 5 C py
6717
22 -0.252284 2 O py 36 -0.252284 3 O py
6718
23 -0.190719 2 O pz 37 0.190719 3 O pz
6719
75 0.158295 6 H s 77 -0.158295 7 H s
6720
76 0.152493 6 H s 78 -0.152493 7 H s
6722
Vector 18 Occ=1.000000D+00 E=-2.628056D-01 Symmetry=a1
6723
MO Center= -3.1D-17, 2.6D-14, 2.1D-01, r^2= 2.3D+00
6724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6725
----- ------------ --------------- ----- ------------ ---------------
6726
23 0.403980 2 O pz 37 0.403980 3 O pz
6727
27 0.281433 2 O pz 41 0.281433 3 O pz
6728
65 0.238828 5 C pz 66 -0.234427 5 C s
6731
Vector 19 Occ=1.000000D+00 E=-2.600314D-01 Symmetry=a2
6732
MO Center= 1.4D-16, 5.7D-15, -9.9D-04, r^2= 1.8D+00
6733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6734
----- ------------ --------------- ----- ------------ ---------------
6735
21 0.456720 2 O px 35 -0.456720 3 O px
6736
25 0.356459 2 O px 39 -0.356459 3 O px
6738
Vector 20 Occ=1.000000D+00 E=-2.394612D-01 Symmetry=b2
6739
MO Center= -1.7D-16, -3.0D-14, 8.3D-02, r^2= 2.1D+00
6740
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6741
----- ------------ --------------- ----- ------------ ---------------
6742
23 -0.335913 2 O pz 37 0.335913 3 O pz
6743
22 0.321472 2 O py 36 0.321472 3 O py
6744
26 0.258940 2 O py 40 0.258940 3 O py
6745
27 -0.227760 2 O pz 41 0.227760 3 O pz
6747
Vector 21 Occ=1.000000D+00 E=-2.285746D-01 Symmetry=b1
6748
MO Center= -1.3D-16, -2.3D-15, 1.6D+00, r^2= 1.9D+00
6749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6750
----- ------------ --------------- ----- ------------ ---------------
6751
63 0.550310 5 C px 67 0.470116 5 C px
6752
21 -0.207298 2 O px 35 -0.207298 3 O px
6753
25 -0.154858 2 O px 39 -0.154858 3 O px
6755
Vector 22 Occ=0.000000D+00 E=-2.231295D-03 Symmetry=a1
6756
MO Center= -8.6D-15, 6.9D-15, -2.3D+00, r^2= 8.9D+00
6757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6758
----- ------------ --------------- ----- ------------ ---------------
6759
10 1.133825 1 Na s 2 -0.198101 1 Na s
6762
Vector 23 Occ=0.000000D+00 E= 3.028313D-02 Symmetry=b1
6763
MO Center= 8.5D-15, 4.3D-17, -2.0D+00, r^2= 1.4D+01
6764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6765
----- ------------ --------------- ----- ------------ ---------------
6766
11 1.020940 1 Na px 49 -0.151066 4 C px
6769
Vector 24 Occ=0.000000D+00 E= 3.137833D-02 Symmetry=b2
6770
MO Center= 1.6D-16, -5.7D-15, -2.1D+00, r^2= 1.5D+01
6771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6772
----- ------------ --------------- ----- ------------ ---------------
6775
Vector 25 Occ=0.000000D+00 E= 3.754758D-02 Symmetry=a1
6776
MO Center= 7.1D-16, 1.5D-15, -1.6D+00, r^2= 1.6D+01
6777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6778
----- ------------ --------------- ----- ------------ ---------------
6779
13 1.226977 1 Na pz 10 0.474667 1 Na s
6780
6 -0.354486 1 Na s 66 -0.251957 5 C s
6781
9 -0.237543 1 Na pz 24 -0.178592 2 O s
6784
Vector 26 Occ=0.000000D+00 E= 8.473755D-02 Symmetry=b1
6785
MO Center= 6.2D-16, 9.3D-16, 5.2D-01, r^2= 2.6D+00
6786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6787
----- ------------ --------------- ----- ------------ ---------------
6788
53 0.633809 4 C px 49 0.575460 4 C px
6789
67 -0.353971 5 C px 25 -0.340972 2 O px
6790
39 -0.340972 3 O px 21 -0.298910 2 O px
6791
35 -0.298910 3 O px 11 0.251169 1 Na px
6792
63 -0.230406 5 C px 7 -0.155781 1 Na px
6794
Vector 27 Occ=0.000000D+00 E= 1.343414D-01 Symmetry=a1
6795
MO Center= 1.6D-15, 5.2D-15, -3.0D+00, r^2= 9.5D+00
6796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6797
----- ------------ --------------- ----- ------------ ---------------
6798
6 1.973795 1 Na s 10 -1.705021 1 Na s
6799
9 -0.441672 1 Na pz 13 0.370969 1 Na pz
6801
Vector 28 Occ=0.000000D+00 E= 1.536668D-01 Symmetry=a1
6802
MO Center= -5.1D-17, -4.6D-16, 2.4D+00, r^2= 4.6D+00
6803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6804
----- ------------ --------------- ----- ------------ ---------------
6805
66 1.846880 5 C s 76 -1.413076 6 H s
6806
78 -1.413076 7 H s 69 0.685634 5 C pz
6807
10 0.359343 1 Na s 13 0.253303 1 Na pz
6808
65 0.243337 5 C pz 6 -0.201640 1 Na s
6811
Vector 29 Occ=0.000000D+00 E= 1.701988D-01 Symmetry=b2
6812
MO Center= 2.8D-16, -3.2D-15, 9.5D-01, r^2= 9.4D+00
6813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6814
----- ------------ --------------- ----- ------------ ---------------
6815
76 1.260404 6 H s 78 -1.260404 7 H s
6816
68 1.142021 5 C py 8 0.851469 1 Na py
6817
12 -0.483903 1 Na py 64 0.333893 5 C py
6819
Vector 30 Occ=0.000000D+00 E= 1.784378D-01 Symmetry=b1
6820
MO Center= -3.4D-15, 1.2D-15, -1.9D+00, r^2= 7.8D+00
6821
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6822
----- ------------ --------------- ----- ------------ ---------------
6823
7 1.381884 1 Na px 11 -0.863093 1 Na px
6826
Vector 31 Occ=0.000000D+00 E= 2.020985D-01 Symmetry=b2
6827
MO Center= 2.5D-17, -2.6D-15, -5.0D-01, r^2= 1.1D+01
6828
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6829
----- ------------ --------------- ----- ------------ ---------------
6830
8 1.170310 1 Na py 76 -1.012921 6 H s
6831
78 1.012921 7 H s 68 -0.890671 5 C py
6832
12 -0.697964 1 Na py 64 -0.272942 5 C py
6833
4 -0.175824 1 Na py 24 0.160100 2 O s
6834
38 -0.160100 3 O s 54 0.155069 4 C py
6836
Vector 32 Occ=0.000000D+00 E= 2.343217D-01 Symmetry=a1
6837
MO Center= 5.1D-16, -6.6D-15, -9.4D-01, r^2= 8.1D+00
6838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6839
----- ------------ --------------- ----- ------------ ---------------
6840
9 1.483390 1 Na pz 52 1.310549 4 C s
6841
66 -1.215281 5 C s 69 0.938632 5 C pz
6842
6 0.917440 1 Na s 55 0.895051 4 C pz
6843
13 -0.724296 1 Na pz 10 -0.517708 1 Na s
6844
24 -0.344231 2 O s 38 -0.344231 3 O s
6846
Vector 33 Occ=0.000000D+00 E= 2.834697D-01 Symmetry=a1
6847
MO Center= -5.1D-16, -6.0D-16, 8.7D-01, r^2= 5.4D+00
6848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6849
----- ------------ --------------- ----- ------------ ---------------
6850
52 2.883172 4 C s 69 1.916307 5 C pz
6851
66 -1.445184 5 C s 55 1.120341 4 C pz
6852
9 -0.693300 1 Na pz 6 -0.426641 1 Na s
6853
76 -0.405313 6 H s 78 -0.405313 7 H s
6854
27 -0.356918 2 O pz 41 -0.356918 3 O pz
6856
Vector 34 Occ=0.000000D+00 E= 3.742031D-01 Symmetry=a1
6857
MO Center= -1.6D-16, -6.0D-14, -5.7D-02, r^2= 3.6D+00
6858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6859
----- ------------ --------------- ----- ------------ ---------------
6860
55 1.932087 4 C pz 52 -1.412069 4 C s
6861
24 1.022284 2 O s 38 1.022284 3 O s
6862
66 -1.016931 5 C s 69 1.006683 5 C pz
6863
26 0.761567 2 O py 40 -0.761567 3 O py
6864
51 0.423548 4 C pz 10 0.294648 1 Na s
6866
Vector 35 Occ=0.000000D+00 E= 3.864332D-01 Symmetry=b2
6867
MO Center= 9.7D-17, 7.7D-14, 6.3D-01, r^2= 4.7D+00
6868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6869
----- ------------ --------------- ----- ------------ ---------------
6870
54 2.580790 4 C py 24 1.553601 2 O s
6871
38 -1.553601 3 O s 68 -0.982695 5 C py
6872
76 -0.785927 6 H s 78 0.785927 7 H s
6873
26 0.495936 2 O py 40 0.495936 3 O py
6874
27 0.462887 2 O pz 41 -0.462887 3 O pz
6876
Vector 36 Occ=0.000000D+00 E= 4.151991D-01 Symmetry=a2
6877
MO Center= -4.0D-16, 3.7D-16, -2.0D+00, r^2= 2.8D+00
6878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6879
----- ------------ --------------- ----- ------------ ---------------
6880
14 0.997664 1 Na d -2
6882
Vector 37 Occ=0.000000D+00 E= 4.195449D-01 Symmetry=b1
6883
MO Center= 5.5D-16, 3.4D-15, -1.8D+00, r^2= 3.1D+00
6884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6885
----- ------------ --------------- ----- ------------ ---------------
6886
17 0.965238 1 Na d 1 53 -0.243325 4 C px
6889
Vector 38 Occ=0.000000D+00 E= 4.225883D-01 Symmetry=a1
6890
MO Center= 2.5D-16, -5.2D-15, -1.6D+00, r^2= 4.1D+00
6891
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6892
----- ------------ --------------- ----- ------------ ---------------
6893
18 0.924728 1 Na d 2 55 0.755294 4 C pz
6894
69 0.703256 5 C pz 66 -0.552535 5 C s
6895
24 0.333840 2 O s 38 0.333840 3 O s
6896
51 0.254900 4 C pz 16 0.245508 1 Na d 0
6897
26 0.245600 2 O py 40 -0.245600 3 O py
6899
Vector 39 Occ=0.000000D+00 E= 5.414351D-01 Symmetry=b1
6900
MO Center= 1.5D-16, 5.1D-17, 1.9D+00, r^2= 2.5D+00
6901
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6902
----- ------------ --------------- ----- ------------ ---------------
6903
67 -1.013966 5 C px 63 0.980896 5 C px
6904
49 0.364370 4 C px 53 -0.247372 4 C px
6907
DFT Final Beta Molecular Orbital Analysis
6908
-----------------------------------------
6910
Vector 6 Occ=1.000000D+00 E=-2.179398D+00 Symmetry=a1
6911
MO Center= -2.3D-17, -1.6D-18, -2.0D+00, r^2= 2.1D-01
6912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6913
----- ------------ --------------- ----- ------------ ---------------
6914
2 1.026736 1 Na s 1 -0.246122 1 Na s
6916
Vector 7 Occ=1.000000D+00 E=-1.112459D+00 Symmetry=a1
6917
MO Center= 4.3D-15, 1.2D-15, -1.9D+00, r^2= 3.4D-01
6918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6919
----- ------------ --------------- ----- ------------ ---------------
6922
Vector 8 Occ=1.000000D+00 E=-1.112213D+00 Symmetry=b1
6923
MO Center= -4.1D-15, -2.1D-17, -2.0D+00, r^2= 2.4D-01
6924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6925
----- ------------ --------------- ----- ------------ ---------------
6928
Vector 9 Occ=1.000000D+00 E=-1.111110D+00 Symmetry=b2
6929
MO Center= 2.6D-17, -5.4D-16, -2.0D+00, r^2= 2.4D-01
6930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6931
----- ------------ --------------- ----- ------------ ---------------
6934
Vector 10 Occ=1.000000D+00 E=-1.017728D+00 Symmetry=a1
6935
MO Center= 7.1D-17, 1.4D-14, 1.3D-01, r^2= 1.2D+00
6936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6937
----- ------------ --------------- ----- ------------ ---------------
6938
20 0.278388 2 O s 34 0.278388 3 O s
6939
24 0.272717 2 O s 38 0.272717 3 O s
6940
48 0.258607 4 C s 5 -0.159743 1 Na pz
6942
Vector 11 Occ=1.000000D+00 E=-9.261190D-01 Symmetry=b2
6943
MO Center= 2.1D-16, -1.5D-14, 1.4D-01, r^2= 1.4D+00
6944
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6945
----- ------------ --------------- ----- ------------ ---------------
6946
24 0.336005 2 O s 38 -0.336005 3 O s
6947
20 0.329864 2 O s 34 -0.329864 3 O s
6948
50 -0.258412 4 C py 19 -0.151426 2 O s
6951
Vector 12 Occ=1.000000D+00 E=-6.794036D-01 Symmetry=a1
6952
MO Center= -1.0D-16, -4.4D-16, 1.7D+00, r^2= 1.4D+00
6953
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6954
----- ------------ --------------- ----- ------------ ---------------
6955
62 0.356581 5 C s 66 0.309446 5 C s
6956
51 0.227866 4 C pz 61 -0.182378 5 C s
6958
Vector 13 Occ=1.000000D+00 E=-5.016080D-01 Symmetry=a1
6959
MO Center= -7.6D-17, -2.0D-15, 1.2D+00, r^2= 2.8D+00
6960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6961
----- ------------ --------------- ----- ------------ ---------------
6962
65 -0.294345 5 C pz 48 0.269890 4 C s
6963
52 0.230382 4 C s 24 -0.223754 2 O s
6966
Vector 14 Occ=1.000000D+00 E=-4.337454D-01 Symmetry=b2
6967
MO Center= 5.7D-16, 4.4D-14, 1.3D+00, r^2= 2.9D+00
6968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6969
----- ------------ --------------- ----- ------------ ---------------
6970
64 0.344322 5 C py 50 0.236497 4 C py
6971
23 -0.179967 2 O pz 37 0.179967 3 O pz
6972
24 0.176972 2 O s 38 -0.176972 3 O s
6973
75 -0.177248 6 H s 77 0.177248 7 H s
6975
Vector 15 Occ=1.000000D+00 E=-4.287698D-01 Symmetry=a1
6976
MO Center= 9.1D-16, -3.7D-14, 5.6D-01, r^2= 2.4D+00
6977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6978
----- ------------ --------------- ----- ------------ ---------------
6979
51 0.348504 4 C pz 22 -0.299364 2 O py
6980
36 0.299364 3 O py 65 -0.233778 5 C pz
6981
24 0.202002 2 O s 38 0.202002 3 O s
6982
26 -0.174729 2 O py 40 0.174729 3 O py
6984
Vector 16 Occ=1.000000D+00 E=-3.891067D-01 Symmetry=b1
6985
MO Center= -1.0D-15, 9.4D-15, 3.0D-01, r^2= 1.6D+00
6986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6987
----- ------------ --------------- ----- ------------ ---------------
6988
49 0.382966 4 C px 21 0.310301 2 O px
6989
35 0.310301 3 O px 53 0.207331 4 C px
6990
25 0.194192 2 O px 39 0.194192 3 O px
6992
Vector 17 Occ=1.000000D+00 E=-3.807034D-01 Symmetry=b2
6993
MO Center= 7.6D-16, -1.4D-16, 9.8D-01, r^2= 3.2D+00
6994
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6995
----- ------------ --------------- ----- ------------ ---------------
6996
64 -0.286483 5 C py 50 0.281817 4 C py
6997
22 -0.244093 2 O py 36 -0.244093 3 O py
6998
23 -0.179018 2 O pz 37 0.179018 3 O pz
6999
75 0.174815 6 H s 76 0.174263 6 H s
7000
77 -0.174815 7 H s 78 -0.174263 7 H s
7002
Vector 18 Occ=1.000000D+00 E=-2.573100D-01 Symmetry=a1
7003
MO Center= 6.9D-17, 1.4D-14, 2.1D-01, r^2= 2.3D+00
7004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7005
----- ------------ --------------- ----- ------------ ---------------
7006
23 0.403561 2 O pz 37 0.403561 3 O pz
7007
27 0.281366 2 O pz 41 0.281366 3 O pz
7008
65 0.235005 5 C pz 66 -0.222817 5 C s
7011
Vector 19 Occ=1.000000D+00 E=-2.444414D-01 Symmetry=a2
7012
MO Center= -1.4D-15, -1.1D-14, -5.5D-04, r^2= 1.9D+00
7013
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7014
----- ------------ --------------- ----- ------------ ---------------
7015
21 0.451810 2 O px 35 -0.451810 3 O px
7016
25 0.361420 2 O px 39 -0.361420 3 O px
7018
Vector 20 Occ=1.000000D+00 E=-2.372693D-01 Symmetry=b2
7019
MO Center= -5.3D-16, -1.9D-14, 8.7D-02, r^2= 2.1D+00
7020
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7021
----- ------------ --------------- ----- ------------ ---------------
7022
23 -0.334986 2 O pz 37 0.334986 3 O pz
7023
22 0.321008 2 O py 36 0.321008 3 O py
7024
26 0.259246 2 O py 40 0.259246 3 O py
7025
27 -0.227845 2 O pz 41 0.227845 3 O pz
7027
Vector 21 Occ=0.000000D+00 E=-8.692222D-02 Symmetry=b1
7028
MO Center= 5.4D-17, -2.3D-16, 1.5D+00, r^2= 2.1D+00
7029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7030
----- ------------ --------------- ----- ------------ ---------------
7031
67 0.490235 5 C px 63 0.451765 5 C px
7032
21 -0.215195 2 O px 35 -0.215195 3 O px
7033
25 -0.184042 2 O px 39 -0.184042 3 O px
7036
Vector 22 Occ=0.000000D+00 E=-1.908274D-03 Symmetry=a1
7037
MO Center= -4.4D-16, -1.1D-16, -2.4D+00, r^2= 8.9D+00
7038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7039
----- ------------ --------------- ----- ------------ ---------------
7040
10 1.133615 1 Na s 2 -0.197742 1 Na s
7043
Vector 23 Occ=0.000000D+00 E= 3.061824D-02 Symmetry=b1
7044
MO Center= 3.7D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01
7045
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7046
----- ------------ --------------- ----- ------------ ---------------
7049
Vector 24 Occ=0.000000D+00 E= 3.144305D-02 Symmetry=b2
7050
MO Center= 1.6D-17, 2.7D-15, -2.1D+00, r^2= 1.5D+01
7051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7052
----- ------------ --------------- ----- ------------ ---------------
7055
Vector 25 Occ=0.000000D+00 E= 3.825093D-02 Symmetry=a1
7056
MO Center= -3.3D-15, -4.3D-15, -1.6D+00, r^2= 1.6D+01
7057
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7058
----- ------------ --------------- ----- ------------ ---------------
7059
13 1.231372 1 Na pz 10 0.488590 1 Na s
7060
6 -0.357344 1 Na s 66 -0.247787 5 C s
7061
9 -0.238324 1 Na pz 24 -0.181347 2 O s
7064
Vector 26 Occ=0.000000D+00 E= 1.077022D-01 Symmetry=b1
7065
MO Center= 6.5D-17, 3.5D-16, 7.6D-01, r^2= 2.7D+00
7066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7067
----- ------------ --------------- ----- ------------ ---------------
7068
53 0.622322 4 C px 49 0.559306 4 C px
7069
67 -0.483744 5 C px 25 -0.328054 2 O px
7070
39 -0.328054 3 O px 21 -0.276780 2 O px
7071
35 -0.276780 3 O px 63 -0.269203 5 C px
7074
Vector 27 Occ=0.000000D+00 E= 1.344157D-01 Symmetry=a1
7075
MO Center= -1.6D-16, 2.2D-15, -3.0D+00, r^2= 9.4D+00
7076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7077
----- ------------ --------------- ----- ------------ ---------------
7078
6 1.973036 1 Na s 10 -1.707660 1 Na s
7079
9 -0.447509 1 Na pz 13 0.369483 1 Na pz
7081
Vector 28 Occ=0.000000D+00 E= 1.651046D-01 Symmetry=a1
7082
MO Center= -4.5D-16, 2.0D-14, 2.4D+00, r^2= 4.6D+00
7083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7084
----- ------------ --------------- ----- ------------ ---------------
7085
66 1.757399 5 C s 76 -1.438543 6 H s
7086
78 -1.438543 7 H s 69 0.811016 5 C pz
7087
10 0.302160 1 Na s 65 0.258583 5 C pz
7088
13 0.210049 1 Na pz 62 0.175131 5 C s
7091
Vector 29 Occ=0.000000D+00 E= 1.730678D-01 Symmetry=b2
7092
MO Center= 1.2D-19, -1.8D-14, 5.9D-01, r^2= 1.0D+01
7093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7094
----- ------------ --------------- ----- ------------ ---------------
7095
76 1.183243 6 H s 78 -1.183243 7 H s
7096
68 1.081916 5 C py 8 0.940593 1 Na py
7097
12 -0.537959 1 Na py 64 0.311920 5 C py
7099
Vector 30 Occ=0.000000D+00 E= 1.791306D-01 Symmetry=b1
7100
MO Center= -8.0D-17, -4.5D-17, -2.0D+00, r^2= 7.8D+00
7101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7102
----- ------------ --------------- ----- ------------ ---------------
7103
7 1.382642 1 Na px 11 -0.863151 1 Na px
7106
Vector 31 Occ=0.000000D+00 E= 2.042686D-01 Symmetry=b2
7107
MO Center= -1.0D-15, 1.3D-15, -1.5D-01, r^2= 1.1D+01
7108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7109
----- ------------ --------------- ----- ------------ ---------------
7110
76 -1.113096 6 H s 78 1.113096 7 H s
7111
8 1.099978 1 Na py 68 -0.987872 5 C py
7112
12 -0.656973 1 Na py 64 -0.297605 5 C py
7113
4 -0.164790 1 Na py 54 0.165334 4 C py
7114
24 0.152775 2 O s 38 -0.152775 3 O s
7116
Vector 32 Occ=0.000000D+00 E= 2.386751D-01 Symmetry=a1
7117
MO Center= 9.3D-17, -2.5D-15, -1.1D+00, r^2= 8.1D+00
7118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7119
----- ------------ --------------- ----- ------------ ---------------
7120
9 1.527182 1 Na pz 66 -1.181384 5 C s
7121
52 1.074887 4 C s 6 0.966232 1 Na s
7122
55 0.770053 4 C pz 13 -0.765185 1 Na pz
7123
69 0.719400 5 C pz 10 -0.559497 1 Na s
7124
24 -0.334060 2 O s 38 -0.334060 3 O s
7126
Vector 33 Occ=0.000000D+00 E= 2.901673D-01 Symmetry=a1
7127
MO Center= 4.1D-18, -7.7D-16, 1.1D+00, r^2= 4.7D+00
7128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7129
----- ------------ --------------- ----- ------------ ---------------
7130
52 3.070508 4 C s 69 1.972554 5 C pz
7131
66 -1.623449 5 C s 55 1.161369 4 C pz
7132
9 -0.567818 1 Na pz 27 -0.356106 2 O pz
7133
41 -0.356106 3 O pz 6 -0.334001 1 Na s
7134
76 -0.334968 6 H s 78 -0.334968 7 H s
7136
Vector 34 Occ=0.000000D+00 E= 3.750488D-01 Symmetry=a1
7137
MO Center= -2.0D-16, -7.0D-14, -4.3D-02, r^2= 3.7D+00
7138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7139
----- ------------ --------------- ----- ------------ ---------------
7140
55 1.966198 4 C pz 52 -1.330086 4 C s
7141
66 -1.067555 5 C s 69 1.049623 5 C pz
7142
24 1.011990 2 O s 38 1.011990 3 O s
7143
26 0.755199 2 O py 40 -0.755199 3 O py
7144
51 0.425064 4 C pz 9 0.292566 1 Na pz
7146
Vector 35 Occ=0.000000D+00 E= 3.874788D-01 Symmetry=b2
7147
MO Center= 4.5D-17, 8.6D-14, 6.3D-01, r^2= 4.7D+00
7148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7149
----- ------------ --------------- ----- ------------ ---------------
7150
54 2.592182 4 C py 24 1.560310 2 O s
7151
38 -1.560310 3 O s 68 -1.009573 5 C py
7152
76 -0.804106 6 H s 78 0.804106 7 H s
7153
26 0.496903 2 O py 40 0.496903 3 O py
7154
27 0.462960 2 O pz 41 -0.462960 3 O pz
7156
Vector 36 Occ=0.000000D+00 E= 4.154654D-01 Symmetry=a2
7157
MO Center= 9.0D-16, 8.5D-16, -2.0D+00, r^2= 2.8D+00
7158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7159
----- ------------ --------------- ----- ------------ ---------------
7160
14 0.998189 1 Na d -2
7162
Vector 37 Occ=0.000000D+00 E= 4.203983D-01 Symmetry=b1
7163
MO Center= 2.1D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00
7164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7165
----- ------------ --------------- ----- ------------ ---------------
7166
17 0.964875 1 Na d 1 53 -0.248904 4 C px
7169
Vector 38 Occ=0.000000D+00 E= 4.229308D-01 Symmetry=a1
7170
MO Center= -1.6D-15, -3.9D-15, -1.6D+00, r^2= 4.2D+00
7171
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7172
----- ------------ --------------- ----- ------------ ---------------
7173
18 0.923026 1 Na d 2 55 0.788156 4 C pz
7174
69 0.721586 5 C pz 66 -0.580345 5 C s
7175
24 0.343973 2 O s 38 0.343973 3 O s
7176
51 0.262185 4 C pz 26 0.253028 2 O py
7177
40 -0.253028 3 O py 16 0.243405 1 Na d 0
7179
Vector 39 Occ=0.000000D+00 E= 5.439943D-01 Symmetry=b2
7180
MO Center= 8.4D-17, -3.0D-14, -1.5D+00, r^2= 4.2D+00
7181
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7182
----- ------------ --------------- ----- ------------ ---------------
7183
15 1.177704 1 Na d -1 54 -1.006480 4 C py
7184
8 0.440913 1 Na py 27 -0.417842 2 O pz
7185
41 0.417842 3 O pz 23 -0.245612 2 O pz
7186
37 0.245612 3 O pz 24 -0.235541 2 O s
7187
38 0.235541 3 O s 76 0.235227 6 H s
7190
alpha - beta orbital overlaps
7191
-----------------------------
7194
alpha 1 2 3 4 5 6 7 8 9 10
7195
beta 1 2 3 4 5 6 7 8 9 10
7196
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
7199
alpha 11 12 13 14 15 16 17 18 19 20
7200
beta 11 12 13 14 15 16 17 18 19 20
7201
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
7204
alpha 21 22 23 24 25 26 27 28 29 30
7205
beta 21 22 23 24 25 26 27 28 29 30
7206
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
7209
alpha 31 32 33 34 35 36 37 38 39 40
7210
beta 31 32 33 34 35 36 37 38 41 39
7211
overlap 0.997 0.994 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000
7214
alpha 41 42 43 44 45 46 47 48 49 50
7215
beta 40 42 43 44 45 46 47 49 48 50
7216
overlap 0.993 0.992 1.000 0.965 0.998 1.000 0.996 0.957 1.000 0.960
7219
alpha 51 52 53 54 55 56 57 58 59 60
7220
beta 51 52 53 54 55 56 57 58 59 60
7221
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.990
7224
alpha 61 62 63 64 65 66 67 68 69 70
7225
beta 61 62 63 64 65 66 67 68 69 70
7226
overlap 0.990 1.000 1.000 0.997 1.000 0.997 1.000 0.987 0.997 1.000
7229
alpha 71 72 73 74 75 76 77 78
7230
beta 71 72 73 74 75 76 77 78
7231
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
7233
--------------------------
7234
Expectation value of S2:
7235
--------------------------
7236
<S2> = 0.7546 (Exact = 0.7500)
7241
x = 0.00000000 y = 0.00000000 z = -0.20439934
7243
moments of inertia (a.u.)
7245
716.557552574117 0.000000000000 0.000000000000
7246
0.000000000000 565.111560996807 0.000000000000
7247
0.000000000000 0.000000000000 151.445991577311
7249
Multipole analysis of the density
7250
---------------------------------
7252
L x y z total alpha beta nuclear
7253
- - - - ----- ----- ---- -------
7254
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
7256
1 1 0 0 0.000000 0.000000 0.000000 0.000000
7257
1 0 1 0 0.000000 0.000000 0.000000 0.000000
7258
1 0 0 1 -2.451116 -2.136203 1.189506 -1.504418
7260
2 2 0 0 -20.408791 -11.231004 -9.177787 0.000000
7261
2 1 1 0 0.000000 0.000000 0.000000 0.000000
7262
2 1 0 1 0.000000 0.000000 0.000000 0.000000
7263
2 0 2 0 -26.419947 -53.194870 -52.026356 78.801279
7264
2 0 1 1 0.000000 0.000000 0.000000 0.000000
7265
2 0 0 2 -4.846906 -160.075086 -146.517770 301.745949
7268
Parallel integral file used 30 records with 0 large values
7272
NWChem DFT Gradient Module
7273
--------------------------
7278
wavefunction = open shell
7283
DFT ENERGY GRADIENTS
7285
atom coordinates gradient
7287
1 na 0.000000 0.000000 -3.740125 0.000000 0.000000 0.002566
7288
2 o 0.000000 -2.130768 -0.023218 0.000000 -0.000898 -0.002323
7289
3 o 0.000000 2.130768 -0.023218 0.000000 0.000898 -0.002323
7290
4 c 0.000000 0.000000 1.116564 0.000000 0.000000 -0.000909
7291
5 c 0.000000 0.000000 3.897770 0.000000 0.000000 -0.000732
7292
6 h 0.000000 -1.754785 4.961224 0.000000 0.000952 0.001861
7293
7 h 0.000000 1.754785 4.961224 0.000000 -0.000952 0.001861
7295
----------------------------------------
7296
| Time | 1-e(secs) | 2-e(secs) |
7297
----------------------------------------
7298
| CPU | 0.12 | 2.35 |
7299
----------------------------------------
7300
| WALL | 0.12 | 2.37 |
7301
----------------------------------------
7303
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
7304
---- ---------------- -------- -------- -------- -------- -------- --------
7305
@ 3 -390.21227129 -1.4D-04 0.00299 0.00070 0.00826 0.02438 68.9
7313
Units are Angstrom for bonds and degrees for angles
7315
Type Name I J K L M Value Gradient
7316
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
7317
1 Stretch 1 2 2.26717 -0.00075
7318
2 Stretch 1 3 2.26717 -0.00075
7319
3 Stretch 1 4 2.57005 -0.00042
7320
4 Stretch 2 4 1.27873 0.00106
7321
5 Stretch 3 4 1.27873 0.00106
7322
6 Stretch 4 5 1.47175 0.00299
7323
7 Stretch 5 6 1.08581 0.00015
7324
8 Stretch 5 7 1.08581 0.00015
7325
9 Bend 1 2 4 88.31897 -0.00023
7326
10 Bend 1 3 4 88.31897 -0.00023
7327
11 Bend 1 4 2 61.85695 -0.00033
7328
12 Bend 1 4 3 61.85695 -0.00033
7329
13 Bend 2 1 3 59.64817 0.00113
7330
14 Bend 2 1 4 29.82408 0.00056
7331
15 Bend 2 4 3 123.71390 -0.00066
7332
16 Bend 2 4 5 118.14305 0.00033
7333
17 Bend 3 1 4 29.82408 0.00056
7334
18 Bend 3 4 5 118.14305 0.00033
7335
19 Bend 4 5 6 121.21715 0.00075
7336
20 Bend 4 5 7 121.21715 0.00075
7337
21 Bend 6 5 7 117.56569 -0.00151
7338
22 Torsion 1 2 4 3 0.00000 0.00000
7339
23 Torsion 1 2 4 5 180.00000 0.00000
7340
24 Torsion 1 3 4 2 0.00000 0.00000
7341
25 Torsion 1 3 4 5 180.00000 0.00000
7342
26 Torsion 2 1 3 4 0.00000 0.00000
7343
27 Torsion 2 1 4 3 180.00000 0.00000
7344
28 Torsion 2 1 5 6 0.00000 0.00000
7345
29 Torsion 2 1 5 7 180.00000 0.00000
7346
30 Torsion 2 4 1 3 180.00000 0.00000
7347
31 Torsion 2 4 5 6 0.00000 0.00000
7348
32 Torsion 2 4 5 7 180.00000 0.00000
7349
33 Torsion 3 1 2 4 0.00000 0.00000
7350
34 Torsion 3 1 5 6 180.00000 0.00000
7351
35 Torsion 3 1 5 7 0.00000 0.00000
7352
36 Torsion 3 4 5 6 180.00000 0.00000
7353
37 Torsion 3 4 5 7 0.00000 0.00000
7354
38 Torsion 1 4 6 5 180.00000 0.00000
7355
39 Torsion 1 4 7 5 180.00000 0.00000
7366
dielectric constant -eps- = 78.40
7367
charge screening approach = 1
7368
screen = (eps-1)/(eps ) = 0.98724
7369
-lineq- algorithm = 1
7371
-bem- high level = 3
7372
-bem- from -octahedral-
7373
solvent radius (ang.) = 0.500
7384
solvent accessible surface
7385
--------------------------
7387
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
7388
1 0.00000000 0.00000000 -3.76816281 1.755
7389
2 0.00000000 -2.13050862 -0.00436424 1.720
7390
3 0.00000000 2.13050862 -0.00436424 1.720
7391
4 0.00000000 0.00000000 1.13162217 2.000
7392
5 0.00000000 0.00000000 3.90281989 2.000
7393
6 0.00000000 -1.76574677 4.94633436 1.300
7394
7 0.00000000 1.76574677 4.94633436 1.300
7395
number of segments per atom = 32
7396
number of points per atom = 128
7398
----------------------
7406
number of -cosmo- surface points = 104
7407
molecular surface = 92.898 angstrom**2
7408
molecular volume = 54.975 angstrom**3
7409
G(cav/disp) = 1.324 kcal/mol
7410
...... end of -cosmo- initialization ......
7413
Caching 1-el integrals
7417
SCF calculation type: DFT
7418
Wavefunction type: spin polarized.
7420
No. of electrons : 41
7421
Alpha electrons : 21
7424
Spin multiplicity: 2
7425
Use of symmetry is: on ; symmetry adaption is: on
7426
Maximum number of iterations: 30
7427
AO basis - number of functions: 78
7428
number of shells: 36
7429
Convergence on energy requested: 1.00D-06
7430
Convergence on density requested: 1.00D-05
7431
Convergence on gradient requested: 5.00D-04
7435
B3LYP Method XC Potential
7436
Hartree-Fock (Exact) Exchange 0.200
7437
Slater Exchange Functional 0.800 local
7438
Becke 1988 Exchange Functional 0.720 non-local
7439
Lee-Yang-Parr Correlation Functional 0.810
7440
VWN I RPA Correlation Functional 0.190 local
7444
Grid used for XC integration: medium
7445
Radial quadrature: Mura-Knowles
7446
Angular quadrature: Lebedev.
7447
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7448
--- ---------- --------- --------- ---------
7454
Number of quadrature shells: 280
7455
Spatial weights used: Erf1
7457
Convergence Information
7458
-----------------------
7459
Convergence aids based upon iterative change in
7460
total energy or number of iterations.
7461
Levelshifting, if invoked, occurs when the
7462
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7463
DIIS, if invoked, will attempt to extrapolate
7464
using up to (NFOCK): 10 stored Fock matrices.
7466
Damping( 0%) Levelshifting(0.5) DIIS
7467
--------------- ------------------- ---------------
7468
dE on: start ASAP start
7469
dE off: 2 iters 30 iters 30 iters
7472
Screening Tolerance Information
7473
-------------------------------
7474
Density screening/tol_rho: 1.00D-10
7475
AO Gaussian exp screening on grid/accAOfunc: 14
7476
CD Gaussian exp screening on grid/accCDfunc: 20
7477
XC Gaussian exp screening on grid/accXCfunc: 20
7478
Schwarz screening/accCoul: 1.00D-08
7481
Loading old vectors from job with title :
7486
Symmetry analysis of molecular orbitals - initial alpha
7487
-------------------------------------------------------
7489
Numbering of irreducible representations:
7495
1 a1 2 b2 3 a1 4 a1 5 a1
7496
6 a1 7 a1 8 b1 9 b2 10 a1
7497
11 b2 12 a1 13 a1 14 b2 15 a1
7498
16 b1 17 b2 18 a1 19 a2 20 b2
7499
21 b1 22 a1 23 b1 24 b2 25 a1
7500
26 b1 27 a1 28 a1 29 b2 30 b1
7504
Symmetry analysis of molecular orbitals - initial beta
7505
------------------------------------------------------
7507
Numbering of irreducible representations:
7513
1 a1 2 b2 3 a1 4 a1 5 a1
7514
6 a1 7 a1 8 b1 9 b2 10 a1
7515
11 b2 12 a1 13 a1 14 b2 15 a1
7516
16 b1 17 b2 18 a1 19 a2 20 b2
7517
21 b1 22 a1 23 b1 24 b2 25 a1
7518
26 b1 27 a1 28 a1 29 b2 30 b1
7521
Time after variat. SCF: 57.5
7522
Time prior to 1st pass: 57.5
7524
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
7525
Record size in doubles = 65536 No. of integs per rec = 43688
7526
Max. records in memory = 14 Max. records in file = 2207
7527
No. of bits per label = 8 No. of bits per value = 64
7530
#quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0%
7533
File balance: exchanges= 0 moved= 0 time= 0.0
7536
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
7537
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7538
Max. records in memory = 12 Max. recs in file = 11774
7541
Memory utilization after 1st SCF pass:
7542
Heap Space remaining (MW): 12.04 12037228
7543
Stack Space remaining (MW): 13.11 13106339
7545
convergence iter energy DeltaE RMS-Dens Diis-err time
7546
---------------- ----- ----------------- --------- --------- --------- ------
7548
d= 0,ls=0.0,diis 1 -390.1652668477 -5.60D+02 1.73D-03 2.51D-03 58.4
7550
d= 0,ls=0.0,diis 2 -390.1679688495 -2.70D-03 4.52D-04 1.20D-03 58.8
7552
d= 0,ls=0.0,diis 3 -390.1683838279 -4.15D-04 1.42D-04 2.62D-04 59.2
7554
d= 0,ls=0.0,diis 4 -390.1684669738 -8.31D-05 4.82D-05 5.04D-05 59.6
7556
d= 0,ls=0.0,diis 5 -390.1684858783 -1.89D-05 1.26D-05 1.60D-06 60.0
7559
d= 0,ls=0.0,diis 6 -390.1684866571 -7.79D-07 1.99D-06 1.67D-08 60.4
7561
d= 0,ls=0.0,diis 7 -390.1684866693 -1.23D-08 1.08D-06 3.09D-09 60.7
7564
Memory utilization after 1st SCF pass:
7565
Heap Space remaining (MW): 12.04 12037228
7566
Stack Space remaining (MW): 13.11 13106339
7568
convergence iter energy DeltaE RMS-Dens Diis-err time
7569
---------------- ----- ----------------- --------- --------- --------- ------
7570
COSMO solvation phase
7571
d= 0,ls=0.0,diis 1 -390.2088894579 -4.04D-02 1.55D-03 2.38D-03 61.3
7573
d= 0,ls=0.0,diis 2 -390.2120603396 -3.17D-03 3.67D-04 8.25D-04 61.8
7575
d= 0,ls=0.0,diis 3 -390.2122803674 -2.20D-04 1.41D-04 3.22D-04 62.3
7577
d= 0,ls=0.0,diis 4 -390.2123877420 -1.07D-04 4.47D-05 4.01D-05 62.9
7579
d= 0,ls=0.0,diis 5 -390.2124039123 -1.62D-05 9.90D-06 1.08D-06 63.4
7581
d= 0,ls=0.0,diis 6 -390.2124044176 -5.05D-07 1.41D-06 1.64D-08 63.9
7585
Total DFT energy = -390.212404417551
7586
One electron energy = -878.077108700097
7587
Coulomb energy = 361.564130533578
7588
Exchange-Corr. energy = -43.339029225122
7589
Nuclear repulsion energy = 169.336488721492
7591
Numeric. integr. density = 40.999998792773
7593
Total iterative time = 6.4s
7596
COSMO solvation results
7597
-----------------------
7599
gas phase energy = -390.1684866693
7600
sol phase energy = -390.2124044176
7601
(electrostatic) solvation energy = 0.0439177482 ( 27.56 kcal/mol)
7603
Occupations of the irreducible representations
7604
----------------------------------------------
7607
-------- -------- --------
7614
DFT Final Alpha Molecular Orbital Analysis
7615
------------------------------------------
7617
Vector 6 Occ=1.000000D+00 E=-2.180759D+00 Symmetry=a1
7618
MO Center= 1.2D-17, 1.7D-18, -2.0D+00, r^2= 2.1D-01
7619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7620
----- ------------ --------------- ----- ------------ ---------------
7621
2 1.026771 1 Na s 1 -0.246126 1 Na s
7623
Vector 7 Occ=1.000000D+00 E=-1.113598D+00 Symmetry=b1
7624
MO Center= -1.1D-14, 2.1D-17, -2.0D+00, r^2= 2.4D-01
7625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7626
----- ------------ --------------- ----- ------------ ---------------
7629
Vector 8 Occ=1.000000D+00 E=-1.113510D+00 Symmetry=a1
7630
MO Center= 1.1D-14, 1.2D-15, -1.9D+00, r^2= 3.3D-01
7631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7632
----- ------------ --------------- ----- ------------ ---------------
7635
Vector 9 Occ=1.000000D+00 E=-1.112486D+00 Symmetry=b2
7636
MO Center= -1.0D-17, -7.9D-16, -2.0D+00, r^2= 2.4D-01
7637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7638
----- ------------ --------------- ----- ------------ ---------------
7641
Vector 10 Occ=1.000000D+00 E=-1.021208D+00 Symmetry=a1
7642
MO Center= 3.8D-17, -7.0D-16, 1.5D-01, r^2= 1.2D+00
7643
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7644
----- ------------ --------------- ----- ------------ ---------------
7645
20 0.280228 2 O s 34 0.280228 3 O s
7646
24 0.273401 2 O s 38 0.273401 3 O s
7647
48 0.256057 4 C s 5 -0.153207 1 Na pz
7649
Vector 11 Occ=1.000000D+00 E=-9.305135D-01 Symmetry=b2
7650
MO Center= 3.8D-31, -7.2D-17, 1.5D-01, r^2= 1.4D+00
7651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7652
----- ------------ --------------- ----- ------------ ---------------
7653
24 0.336784 2 O s 38 -0.336784 3 O s
7654
20 0.331593 2 O s 34 -0.331593 3 O s
7655
50 -0.256170 4 C py 19 -0.151842 2 O s
7658
Vector 12 Occ=1.000000D+00 E=-7.126842D-01 Symmetry=a1
7659
MO Center= 7.4D-17, 7.3D-16, 1.7D+00, r^2= 1.3D+00
7660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7661
----- ------------ --------------- ----- ------------ ---------------
7662
62 0.376712 5 C s 66 0.373340 5 C s
7663
51 0.213716 4 C pz 61 -0.191727 5 C s
7665
Vector 13 Occ=1.000000D+00 E=-5.082899D-01 Symmetry=a1
7666
MO Center= 9.1D-18, 4.2D-15, 1.2D+00, r^2= 2.7D+00
7667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7668
----- ------------ --------------- ----- ------------ ---------------
7669
65 0.313837 5 C pz 48 -0.269230 4 C s
7670
52 -0.237497 4 C s 24 0.218763 2 O s
7673
Vector 14 Occ=1.000000D+00 E=-4.416512D-01 Symmetry=b2
7674
MO Center= 1.4D-16, -2.7D-14, 1.4D+00, r^2= 2.7D+00
7675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7676
----- ------------ --------------- ----- ------------ ---------------
7677
64 0.377154 5 C py 50 0.213774 4 C py
7678
75 -0.182287 6 H s 77 0.182287 7 H s
7679
68 0.172712 5 C py 23 -0.164332 2 O pz
7680
37 0.164332 3 O pz 24 0.162198 2 O s
7683
Vector 15 Occ=1.000000D+00 E=-4.316381D-01 Symmetry=a1
7684
MO Center= 1.5D-20, 2.5D-14, 5.2D-01, r^2= 2.4D+00
7685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7686
----- ------------ --------------- ----- ------------ ---------------
7687
51 0.341699 4 C pz 22 -0.304510 2 O py
7688
36 0.304510 3 O py 65 -0.233775 5 C pz
7689
24 0.206521 2 O s 38 0.206521 3 O s
7690
26 -0.176840 2 O py 40 0.176840 3 O py
7692
Vector 16 Occ=1.000000D+00 E=-4.030575D-01 Symmetry=b1
7693
MO Center= 2.1D-17, 4.0D-15, 4.2D-01, r^2= 1.7D+00
7694
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7695
----- ------------ --------------- ----- ------------ ---------------
7696
49 0.365786 4 C px 21 0.302718 2 O px
7697
35 0.302718 3 O px 53 0.188340 4 C px
7698
25 0.186720 2 O px 39 0.186720 3 O px
7701
Vector 17 Occ=1.000000D+00 E=-3.845785D-01 Symmetry=b2
7702
MO Center= -1.0D-30, -3.1D-15, 8.0D-01, r^2= 3.1D+00
7703
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7704
----- ------------ --------------- ----- ------------ ---------------
7705
50 0.298534 4 C py 64 -0.268611 5 C py
7706
22 -0.255450 2 O py 36 -0.255450 3 O py
7707
23 -0.193060 2 O pz 37 0.193060 3 O pz
7708
75 0.155095 6 H s 77 -0.155095 7 H s
7709
26 -0.153363 2 O py 40 -0.153363 3 O py
7711
Vector 18 Occ=1.000000D+00 E=-2.618823D-01 Symmetry=a1
7712
MO Center= -1.1D-16, 2.0D-14, 2.2D-01, r^2= 2.3D+00
7713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7714
----- ------------ --------------- ----- ------------ ---------------
7715
23 0.403894 2 O pz 37 0.403894 3 O pz
7716
27 0.281303 2 O pz 41 0.281303 3 O pz
7717
65 0.239047 5 C pz 66 -0.234151 5 C s
7720
Vector 19 Occ=1.000000D+00 E=-2.594800D-01 Symmetry=a2
7721
MO Center= -3.2D-16, 3.1D-15, 9.3D-03, r^2= 1.8D+00
7722
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7723
----- ------------ --------------- ----- ------------ ---------------
7724
21 0.456715 2 O px 35 -0.456715 3 O px
7725
25 0.356585 2 O px 39 -0.356585 3 O px
7727
Vector 20 Occ=1.000000D+00 E=-2.385570D-01 Symmetry=b2
7728
MO Center= 3.9D-18, -2.1D-14, 9.3D-02, r^2= 2.1D+00
7729
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7730
----- ------------ --------------- ----- ------------ ---------------
7731
23 -0.336929 2 O pz 37 0.336929 3 O pz
7732
22 0.320408 2 O py 36 0.320408 3 O py
7733
26 0.258203 2 O py 40 0.258203 3 O py
7734
27 -0.228438 2 O pz 41 0.228438 3 O pz
7736
Vector 21 Occ=1.000000D+00 E=-2.282126D-01 Symmetry=b1
7737
MO Center= -1.4D-16, -8.5D-15, 1.6D+00, r^2= 1.9D+00
7738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7739
----- ------------ --------------- ----- ------------ ---------------
7740
63 0.549515 5 C px 67 0.469970 5 C px
7741
21 -0.208791 2 O px 35 -0.208791 3 O px
7742
25 -0.156052 2 O px 39 -0.156052 3 O px
7744
Vector 22 Occ=0.000000D+00 E=-2.453655D-03 Symmetry=a1
7745
MO Center= 7.6D-15, 1.2D-14, -2.3D+00, r^2= 8.9D+00
7746
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7747
----- ------------ --------------- ----- ------------ ---------------
7748
10 1.129211 1 Na s 2 -0.198716 1 Na s
7751
Vector 23 Occ=0.000000D+00 E= 3.026924D-02 Symmetry=b1
7752
MO Center= -7.3D-15, 5.9D-16, -2.0D+00, r^2= 1.4D+01
7753
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7754
----- ------------ --------------- ----- ------------ ---------------
7757
Vector 24 Occ=0.000000D+00 E= 3.131608D-02 Symmetry=b2
7758
MO Center= -5.1D-17, -1.2D-14, -2.1D+00, r^2= 1.5D+01
7759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7760
----- ------------ --------------- ----- ------------ ---------------
7763
Vector 25 Occ=0.000000D+00 E= 3.763463D-02 Symmetry=a1
7764
MO Center= 1.7D-16, -1.2D-16, -1.6D+00, r^2= 1.6D+01
7765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7766
----- ------------ --------------- ----- ------------ ---------------
7767
13 1.226434 1 Na pz 10 0.471046 1 Na s
7768
6 -0.349501 1 Na s 66 -0.251324 5 C s
7769
9 -0.233647 1 Na pz 24 -0.179775 2 O s
7772
Vector 26 Occ=0.000000D+00 E= 8.641451D-02 Symmetry=b1
7773
MO Center= -4.2D-16, 7.1D-16, 5.4D-01, r^2= 2.6D+00
7774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7775
----- ------------ --------------- ----- ------------ ---------------
7776
53 0.637045 4 C px 49 0.576593 4 C px
7777
67 -0.357524 5 C px 25 -0.342119 2 O px
7778
39 -0.342119 3 O px 21 -0.298730 2 O px
7779
35 -0.298730 3 O px 11 0.244525 1 Na px
7780
63 -0.230306 5 C px 7 -0.154090 1 Na px
7782
Vector 27 Occ=0.000000D+00 E= 1.338497D-01 Symmetry=a1
7783
MO Center= 2.5D-15, 4.7D-15, -3.0D+00, r^2= 9.5D+00
7784
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7785
----- ------------ --------------- ----- ------------ ---------------
7786
6 1.979436 1 Na s 10 -1.709220 1 Na s
7787
9 -0.428208 1 Na pz 13 0.366352 1 Na pz
7789
Vector 28 Occ=0.000000D+00 E= 1.535515D-01 Symmetry=a1
7790
MO Center= -3.4D-16, 5.8D-17, 2.4D+00, r^2= 4.6D+00
7791
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7792
----- ------------ --------------- ----- ------------ ---------------
7793
66 1.826180 5 C s 76 -1.409698 6 H s
7794
78 -1.409698 7 H s 69 0.691977 5 C pz
7795
10 0.370111 1 Na s 13 0.250080 1 Na pz
7796
65 0.246821 5 C pz 6 -0.217141 1 Na s
7799
Vector 29 Occ=0.000000D+00 E= 1.705042D-01 Symmetry=b2
7800
MO Center= -5.4D-17, -5.5D-16, 8.6D-01, r^2= 9.7D+00
7801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7802
----- ------------ --------------- ----- ------------ ---------------
7803
76 1.251579 6 H s 78 -1.251579 7 H s
7804
68 1.139957 5 C py 8 0.873134 1 Na py
7805
12 -0.497536 1 Na py 64 0.328092 5 C py
7808
Vector 30 Occ=0.000000D+00 E= 1.781276D-01 Symmetry=b1
7809
MO Center= -2.4D-15, -7.3D-18, -2.0D+00, r^2= 7.8D+00
7810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7811
----- ------------ --------------- ----- ------------ ---------------
7812
7 1.380849 1 Na px 11 -0.864253 1 Na px
7815
Vector 31 Occ=0.000000D+00 E= 2.017713D-01 Symmetry=b2
7816
MO Center= -5.9D-16, 2.4D-15, -4.1D-01, r^2= 1.1D+01
7817
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7818
----- ------------ --------------- ----- ------------ ---------------
7819
8 1.149555 1 Na py 76 -1.050071 6 H s
7820
78 1.050071 7 H s 68 -0.930390 5 C py
7821
12 -0.690182 1 Na py 64 -0.279795 5 C py
7822
4 -0.173555 1 Na py 54 0.171542 4 C py
7823
24 0.161124 2 O s 38 -0.161124 3 O s
7825
Vector 32 Occ=0.000000D+00 E= 2.347793D-01 Symmetry=a1
7826
MO Center= -3.8D-16, -8.0D-15, -1.1D+00, r^2= 8.1D+00
7827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7828
----- ------------ --------------- ----- ------------ ---------------
7829
9 1.500368 1 Na pz 52 1.216452 4 C s
7830
66 -1.179980 5 C s 6 0.907845 1 Na s
7831
69 0.859557 5 C pz 55 0.843020 4 C pz
7832
13 -0.740029 1 Na pz 10 -0.515317 1 Na s
7833
24 -0.326706 2 O s 38 -0.326706 3 O s
7835
Vector 33 Occ=0.000000D+00 E= 2.839483D-01 Symmetry=a1
7836
MO Center= -2.2D-18, -8.4D-16, 1.0D+00, r^2= 5.1D+00
7837
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7838
----- ------------ --------------- ----- ------------ ---------------
7839
52 2.970284 4 C s 69 1.965269 5 C pz
7840
66 -1.568423 5 C s 55 1.180332 4 C pz
7841
9 -0.620329 1 Na pz 76 -0.367620 6 H s
7842
78 -0.367620 7 H s 6 -0.363295 1 Na s
7843
27 -0.353505 2 O pz 41 -0.353505 3 O pz
7845
Vector 34 Occ=0.000000D+00 E= 3.738316D-01 Symmetry=a1
7846
MO Center= -2.0D-16, -1.2D-13, -5.5D-02, r^2= 3.7D+00
7847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7848
----- ------------ --------------- ----- ------------ ---------------
7849
55 1.927698 4 C pz 52 -1.420340 4 C s
7850
24 1.028348 2 O s 38 1.028348 3 O s
7851
66 -1.027474 5 C s 69 0.994487 5 C pz
7852
26 0.761554 2 O py 40 -0.761554 3 O py
7853
51 0.416345 4 C pz 10 0.299378 1 Na s
7855
Vector 35 Occ=0.000000D+00 E= 3.867198D-01 Symmetry=b2
7856
MO Center= 5.7D-17, 1.3D-13, 6.0D-01, r^2= 4.7D+00
7857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7858
----- ------------ --------------- ----- ------------ ---------------
7859
54 2.599780 4 C py 24 1.564590 2 O s
7860
38 -1.564590 3 O s 68 -0.996984 5 C py
7861
76 -0.777615 6 H s 78 0.777615 7 H s
7862
26 0.498612 2 O py 40 0.498612 3 O py
7863
27 0.463996 2 O pz 41 -0.463996 3 O pz
7865
Vector 36 Occ=0.000000D+00 E= 4.146940D-01 Symmetry=a2
7866
MO Center= 6.4D-16, 1.5D-15, -2.0D+00, r^2= 2.8D+00
7867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7868
----- ------------ --------------- ----- ------------ ---------------
7869
14 0.997055 1 Na d -2
7871
Vector 37 Occ=0.000000D+00 E= 4.184082D-01 Symmetry=b1
7872
MO Center= 1.8D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00
7873
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7874
----- ------------ --------------- ----- ------------ ---------------
7875
17 0.963145 1 Na d 1 53 -0.245505 4 C px
7878
Vector 38 Occ=0.000000D+00 E= 4.218584D-01 Symmetry=a1
7879
MO Center= -8.5D-16, -5.0D-15, -1.6D+00, r^2= 4.1D+00
7880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7881
----- ------------ --------------- ----- ------------ ---------------
7882
18 0.923961 1 Na d 2 55 0.741688 4 C pz
7883
69 0.688115 5 C pz 66 -0.547691 5 C s
7884
24 0.333400 2 O s 38 0.333400 3 O s
7885
51 0.253303 4 C pz 26 0.248135 2 O py
7886
40 -0.248135 3 O py 16 0.239115 1 Na d 0
7888
Vector 39 Occ=0.000000D+00 E= 5.401808D-01 Symmetry=b2
7889
MO Center= 9.1D-18, -2.0D-14, -1.5D+00, r^2= 4.3D+00
7890
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7891
----- ------------ --------------- ----- ------------ ---------------
7892
15 1.159261 1 Na d -1 54 -1.040520 4 C py
7893
8 0.415871 1 Na py 27 -0.411039 2 O pz
7894
41 0.411039 3 O pz 24 -0.276221 2 O s
7895
38 0.276221 3 O s 23 -0.246816 2 O pz
7896
37 0.246816 3 O pz 76 0.234238 6 H s
7899
DFT Final Beta Molecular Orbital Analysis
7900
-----------------------------------------
7902
Vector 6 Occ=1.000000D+00 E=-2.180759D+00 Symmetry=a1
7903
MO Center= 1.1D-17, 5.1D-19, -2.0D+00, r^2= 2.1D-01
7904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7905
----- ------------ --------------- ----- ------------ ---------------
7906
2 1.026772 1 Na s 1 -0.246126 1 Na s
7908
Vector 7 Occ=1.000000D+00 E=-1.113569D+00 Symmetry=b1
7909
MO Center= -9.2D-15, -2.6D-17, -2.0D+00, r^2= 2.4D-01
7910
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7911
----- ------------ --------------- ----- ------------ ---------------
7914
Vector 8 Occ=1.000000D+00 E=-1.113451D+00 Symmetry=a1
7915
MO Center= 9.0D-15, 1.0D-15, -2.0D+00, r^2= 3.3D-01
7916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7917
----- ------------ --------------- ----- ------------ ---------------
7920
Vector 9 Occ=1.000000D+00 E=-1.112489D+00 Symmetry=b2
7921
MO Center= 1.0D-17, -6.1D-16, -2.0D+00, r^2= 2.4D-01
7922
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7923
----- ------------ --------------- ----- ------------ ---------------
7926
Vector 10 Occ=1.000000D+00 E=-1.017556D+00 Symmetry=a1
7927
MO Center= 3.8D-17, -4.1D-16, 1.5D-01, r^2= 1.2D+00
7928
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7929
----- ------------ --------------- ----- ------------ ---------------
7930
20 0.278602 2 O s 34 0.278602 3 O s
7931
24 0.272701 2 O s 38 0.272701 3 O s
7934
Vector 11 Occ=1.000000D+00 E=-9.257754D-01 Symmetry=b2
7935
MO Center= -1.7D-16, -7.3D-16, 1.5D-01, r^2= 1.4D+00
7936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7937
----- ------------ --------------- ----- ------------ ---------------
7938
24 0.335296 2 O s 38 -0.335296 3 O s
7939
20 0.329776 2 O s 34 -0.329776 3 O s
7940
50 -0.259039 4 C py 19 -0.151374 2 O s
7943
Vector 12 Occ=1.000000D+00 E=-6.801685D-01 Symmetry=a1
7944
MO Center= -1.1D-16, -8.6D-16, 1.7D+00, r^2= 1.4D+00
7945
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7946
----- ------------ --------------- ----- ------------ ---------------
7947
62 0.356114 5 C s 66 0.309005 5 C s
7948
51 0.229684 4 C pz 61 -0.182299 5 C s
7950
Vector 13 Occ=1.000000D+00 E=-5.001670D-01 Symmetry=a1
7951
MO Center= 6.7D-18, 4.5D-16, 1.2D+00, r^2= 2.8D+00
7952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7953
----- ------------ --------------- ----- ------------ ---------------
7954
65 -0.293521 5 C pz 48 0.269801 4 C s
7955
52 0.228193 4 C s 24 -0.224060 2 O s
7958
Vector 14 Occ=1.000000D+00 E=-4.348265D-01 Symmetry=b2
7959
MO Center= 2.5D-16, -1.8D-14, 1.3D+00, r^2= 2.8D+00
7960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7961
----- ------------ --------------- ----- ------------ ---------------
7962
64 0.350509 5 C py 50 0.229840 4 C py
7963
75 -0.181112 6 H s 77 0.181112 7 H s
7964
23 -0.175416 2 O pz 24 0.175054 2 O s
7965
37 0.175416 3 O pz 38 -0.175054 3 O s
7967
Vector 15 Occ=1.000000D+00 E=-4.277751D-01 Symmetry=a1
7968
MO Center= 6.9D-16, 2.3D-14, 5.7D-01, r^2= 2.4D+00
7969
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7970
----- ------------ --------------- ----- ------------ ---------------
7971
51 0.348537 4 C pz 22 -0.298859 2 O py
7972
36 0.298859 3 O py 65 -0.235123 5 C pz
7973
24 0.201310 2 O s 38 0.201310 3 O s
7974
26 -0.174498 2 O py 40 0.174498 3 O py
7976
Vector 16 Occ=1.000000D+00 E=-3.887610D-01 Symmetry=b1
7977
MO Center= -7.1D-16, 4.2D-15, 3.1D-01, r^2= 1.6D+00
7978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7979
----- ------------ --------------- ----- ------------ ---------------
7980
49 0.383131 4 C px 21 0.309832 2 O px
7981
35 0.309832 3 O px 53 0.207631 4 C px
7982
25 0.193895 2 O px 39 0.193895 3 O px
7984
Vector 17 Occ=1.000000D+00 E=-3.807592D-01 Symmetry=b2
7985
MO Center= 7.6D-17, -1.5D-15, 9.3D-01, r^2= 3.2D+00
7986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7987
----- ------------ --------------- ----- ------------ ---------------
7988
50 0.286869 4 C py 64 -0.278825 5 C py
7989
22 -0.247870 2 O py 36 -0.247870 3 O py
7990
23 -0.182149 2 O pz 37 0.182149 3 O pz
7991
75 0.171088 6 H s 76 0.171705 6 H s
7992
77 -0.171088 7 H s 78 -0.171705 7 H s
7994
Vector 18 Occ=1.000000D+00 E=-2.563842D-01 Symmetry=a1
7995
MO Center= 9.2D-18, 2.6D-14, 2.1D-01, r^2= 2.3D+00
7996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7997
----- ------------ --------------- ----- ------------ ---------------
7998
23 0.403410 2 O pz 37 0.403410 3 O pz
7999
27 0.281188 2 O pz 41 0.281188 3 O pz
8000
65 0.235284 5 C pz 66 -0.222722 5 C s
8003
Vector 19 Occ=1.000000D+00 E=-2.436612D-01 Symmetry=a2
8004
MO Center= 3.8D-18, -3.8D-15, 9.7D-03, r^2= 1.9D+00
8005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8006
----- ------------ --------------- ----- ------------ ---------------
8007
21 0.451734 2 O px 35 -0.451734 3 O px
8008
25 0.361626 2 O px 39 -0.361626 3 O px
8010
Vector 20 Occ=1.000000D+00 E=-2.363249D-01 Symmetry=b2
8011
MO Center= -4.6D-16, -3.0D-14, 9.6D-02, r^2= 2.1D+00
8012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8013
----- ------------ --------------- ----- ------------ ---------------
8014
23 -0.335998 2 O pz 37 0.335998 3 O pz
8015
22 0.319939 2 O py 36 0.319939 3 O py
8016
26 0.258517 2 O py 40 0.258517 3 O py
8017
27 -0.228529 2 O pz 41 0.228529 3 O pz
8019
Vector 21 Occ=0.000000D+00 E=-8.680002D-02 Symmetry=b1
8020
MO Center= -5.4D-17, -1.6D-15, 1.5D+00, r^2= 2.1D+00
8021
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8022
----- ------------ --------------- ----- ------------ ---------------
8023
67 0.490656 5 C px 63 0.451971 5 C px
8024
21 -0.215946 2 O px 35 -0.215946 3 O px
8025
25 -0.184745 2 O px 39 -0.184745 3 O px
8028
Vector 22 Occ=0.000000D+00 E=-2.131542D-03 Symmetry=a1
8029
MO Center= -3.8D-15, -2.1D-15, -2.4D+00, r^2= 8.9D+00
8030
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8031
----- ------------ --------------- ----- ------------ ---------------
8032
10 1.129006 1 Na s 2 -0.198364 1 Na s
8035
Vector 23 Occ=0.000000D+00 E= 3.059756D-02 Symmetry=b1
8036
MO Center= 1.4D-14, 3.7D-16, -2.0D+00, r^2= 1.4D+01
8037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8038
----- ------------ --------------- ----- ------------ ---------------
8041
Vector 24 Occ=0.000000D+00 E= 3.137941D-02 Symmetry=b2
8042
MO Center= -1.3D-17, -2.0D-15, -2.1D+00, r^2= 1.5D+01
8043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8044
----- ------------ --------------- ----- ------------ ---------------
8047
Vector 25 Occ=0.000000D+00 E= 3.833052D-02 Symmetry=a1
8048
MO Center= -1.1D-14, 2.8D-15, -1.6D+00, r^2= 1.6D+01
8049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8050
----- ------------ --------------- ----- ------------ ---------------
8051
13 1.230870 1 Na pz 10 0.484744 1 Na s
8052
6 -0.352403 1 Na s 66 -0.247040 5 C s
8053
9 -0.234559 1 Na pz 24 -0.182506 2 O s
8056
Vector 26 Occ=0.000000D+00 E= 1.093536D-01 Symmetry=b1
8057
MO Center= -1.9D-15, 8.7D-16, 7.6D-01, r^2= 2.7D+00
8058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8059
----- ------------ --------------- ----- ------------ ---------------
8060
53 0.625537 4 C px 49 0.560288 4 C px
8061
67 -0.486202 5 C px 25 -0.329388 2 O px
8062
39 -0.329388 3 O px 21 -0.276807 2 O px
8063
35 -0.276807 3 O px 63 -0.268165 5 C px
8066
Vector 27 Occ=0.000000D+00 E= 1.339271D-01 Symmetry=a1
8067
MO Center= 3.0D-15, 8.5D-16, -3.0D+00, r^2= 9.5D+00
8068
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8069
----- ------------ --------------- ----- ------------ ---------------
8070
6 1.979683 1 Na s 10 -1.713095 1 Na s
8071
9 -0.433860 1 Na pz 13 0.364036 1 Na pz
8073
Vector 28 Occ=0.000000D+00 E= 1.648753D-01 Symmetry=a1
8074
MO Center= 9.5D-17, -3.5D-14, 2.4D+00, r^2= 4.6D+00
8075
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8076
----- ------------ --------------- ----- ------------ ---------------
8077
66 1.736796 5 C s 76 -1.433345 6 H s
8078
78 -1.433345 7 H s 69 0.814466 5 C pz
8079
10 0.309667 1 Na s 65 0.261285 5 C pz
8080
13 0.208443 1 Na pz 62 0.173954 5 C s
8083
Vector 29 Occ=0.000000D+00 E= 1.732391D-01 Symmetry=b2
8084
MO Center= -2.4D-16, 3.1D-14, 4.9D-01, r^2= 1.0D+01
8085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8086
----- ------------ --------------- ----- ------------ ---------------
8087
76 1.170567 6 H s 78 -1.170567 7 H s
8088
68 1.075723 5 C py 8 0.961566 1 Na py
8089
12 -0.551484 1 Na py 64 0.305274 5 C py
8092
Vector 30 Occ=0.000000D+00 E= 1.788089D-01 Symmetry=b1
8093
MO Center= -8.3D-16, 1.3D-15, -2.0D+00, r^2= 7.8D+00
8094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8095
----- ------------ --------------- ----- ------------ ---------------
8096
7 1.381590 1 Na px 11 -0.864227 1 Na px
8099
Vector 31 Occ=0.000000D+00 E= 2.040244D-01 Symmetry=b2
8100
MO Center= -2.4D-16, 6.7D-15, -4.8D-02, r^2= 1.1D+01
8101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8102
----- ------------ --------------- ----- ------------ ---------------
8103
76 -1.150878 6 H s 78 1.150878 7 H s
8104
8 1.076703 1 Na py 68 -1.028759 5 C py
8105
12 -0.647659 1 Na py 64 -0.304240 5 C py
8106
54 0.182812 4 C py 4 -0.162099 1 Na py
8107
24 0.154392 2 O s 38 -0.154392 3 O s
8109
Vector 32 Occ=0.000000D+00 E= 2.387291D-01 Symmetry=a1
8110
MO Center= 4.1D-16, -7.0D-15, -1.2D+00, r^2= 8.0D+00
8111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8112
----- ------------ --------------- ----- ------------ ---------------
8113
9 1.536945 1 Na pz 66 -1.132858 5 C s
8114
52 0.978594 4 C s 6 0.949734 1 Na s
8115
13 -0.775700 1 Na pz 55 0.717501 4 C pz
8116
69 0.644183 5 C pz 10 -0.551863 1 Na s
8117
24 -0.314849 2 O s 38 -0.314849 3 O s
8119
Vector 33 Occ=0.000000D+00 E= 2.909610D-01 Symmetry=a1
8120
MO Center= -1.1D-16, -2.6D-16, 1.2D+00, r^2= 4.4D+00
8121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8122
----- ------------ --------------- ----- ------------ ---------------
8123
52 3.145878 4 C s 69 2.010129 5 C pz
8124
66 -1.739588 5 C s 55 1.212240 4 C pz
8125
9 -0.498724 1 Na pz 27 -0.351899 2 O pz
8126
41 -0.351899 3 O pz 24 -0.314066 2 O s
8127
38 -0.314066 3 O s 76 -0.293348 6 H s
8129
Vector 34 Occ=0.000000D+00 E= 3.746678D-01 Symmetry=a1
8130
MO Center= 1.8D-16, -9.2D-14, -4.1D-02, r^2= 3.8D+00
8131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8132
----- ------------ --------------- ----- ------------ ---------------
8133
55 1.962295 4 C pz 52 -1.337680 4 C s
8134
66 -1.079451 5 C s 69 1.037500 5 C pz
8135
24 1.018077 2 O s 38 1.018077 3 O s
8136
26 0.755177 2 O py 40 -0.755177 3 O py
8137
51 0.417887 4 C pz 10 0.292775 1 Na s
8139
Vector 35 Occ=0.000000D+00 E= 3.877483D-01 Symmetry=b2
8140
MO Center= -5.1D-17, 1.0D-13, 6.0D-01, r^2= 4.8D+00
8141
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8142
----- ------------ --------------- ----- ------------ ---------------
8143
54 2.610671 4 C py 24 1.571070 2 O s
8144
38 -1.571070 3 O s 68 -1.022856 5 C py
8145
76 -0.794979 6 H s 78 0.794979 7 H s
8146
26 0.499487 2 O py 40 0.499487 3 O py
8147
27 0.463996 2 O pz 41 -0.463996 3 O pz
8149
Vector 36 Occ=0.000000D+00 E= 4.149478D-01 Symmetry=a2
8150
MO Center= 6.0D-16, -8.5D-17, -2.0D+00, r^2= 2.8D+00
8151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8152
----- ------------ --------------- ----- ------------ ---------------
8153
14 0.997564 1 Na d -2
8155
Vector 37 Occ=0.000000D+00 E= 4.192520D-01 Symmetry=b1
8156
MO Center= -3.1D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00
8157
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8158
----- ------------ --------------- ----- ------------ ---------------
8159
17 0.962826 1 Na d 1 53 -0.251034 4 C px
8162
Vector 38 Occ=0.000000D+00 E= 4.221977D-01 Symmetry=a1
8163
MO Center= 3.5D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00
8164
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8165
----- ------------ --------------- ----- ------------ ---------------
8166
18 0.922179 1 Na d 2 55 0.775123 4 C pz
8167
69 0.706868 5 C pz 66 -0.576462 5 C s
8168
24 0.343561 2 O s 38 0.343561 3 O s
8169
51 0.260470 4 C pz 26 0.255562 2 O py
8170
40 -0.255562 3 O py 16 0.237121 1 Na d 0
8172
Vector 39 Occ=0.000000D+00 E= 5.406952D-01 Symmetry=b2
8173
MO Center= -1.5D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00
8174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8175
----- ------------ --------------- ----- ------------ ---------------
8176
15 1.159734 1 Na d -1 54 -1.053934 4 C py
8177
8 0.417682 1 Na py 27 -0.414163 2 O pz
8178
41 0.414163 3 O pz 24 -0.282284 2 O s
8179
38 0.282284 3 O s 23 -0.247600 2 O pz
8180
37 0.247600 3 O pz 76 0.244565 6 H s
8183
alpha - beta orbital overlaps
8184
-----------------------------
8187
alpha 1 2 3 4 5 6 7 8 9 10
8188
beta 1 2 3 4 5 6 7 8 9 10
8189
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
8192
alpha 11 12 13 14 15 16 17 18 19 20
8193
beta 11 12 13 14 15 16 17 18 19 20
8194
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
8197
alpha 21 22 23 24 25 26 27 28 29 30
8198
beta 21 22 23 24 25 26 27 28 29 30
8199
overlap 0.979 1.000 0.999 1.000 1.000 0.986 1.000 0.997 0.997 1.000
8202
alpha 31 32 33 34 35 36 37 38 39 40
8203
beta 31 32 33 34 35 36 37 38 39 41
8204
overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962
8207
alpha 41 42 43 44 45 46 47 48 49 50
8208
beta 40 42 43 44 45 46 47 49 48 50
8209
overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.966 1.000 0.968
8212
alpha 51 52 53 54 55 56 57 58 59 60
8213
beta 51 52 53 54 55 56 57 58 59 60
8214
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992
8217
alpha 61 62 63 64 65 66 67 68 69 70
8218
beta 61 62 63 64 65 66 67 68 69 70
8219
overlap 0.991 1.000 1.000 0.998 1.000 0.997 1.000 0.987 0.997 1.000
8222
alpha 71 72 73 74 75 76 77 78
8223
beta 71 72 73 74 75 76 77 78
8224
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
8226
--------------------------
8227
Expectation value of S2:
8228
--------------------------
8229
<S2> = 0.7546 (Exact = 0.7500)
8234
x = 0.00000000 y = 0.00000000 z = -0.20230239
8236
moments of inertia (a.u.)
8238
722.073777811734 0.000000000000 0.000000000000
8239
0.000000000000 570.585323676537 0.000000000000
8240
0.000000000000 0.000000000000 151.488454135198
8242
Multipole analysis of the density
8243
---------------------------------
8245
L x y z total alpha beta nuclear
8246
- - - - ----- ----- ---- -------
8247
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
8249
1 1 0 0 0.000000 0.000000 0.000000 0.000000
8250
1 0 1 0 0.000000 0.000000 0.000000 0.000000
8251
1 0 0 1 -2.501492 -2.203699 1.122504 -1.420298
8253
2 2 0 0 -20.400339 -11.224711 -9.175628 0.000000
8254
2 1 1 0 0.000000 0.000000 0.000000 0.000000
8255
2 1 0 1 0.000000 0.000000 0.000000 0.000000
8256
2 0 2 0 -26.393967 -53.215078 -52.039683 78.860795
8257
2 0 1 1 0.000000 0.000000 0.000000 0.000000
8258
2 0 0 2 -4.685246 -161.229131 -147.653859 304.197744
8261
Parallel integral file used 31 records with 0 large values
8264
step= 1.00 grad=-2.5D-04 hess= 1.2D-04 energy= -390.212404 mode=accept
8265
new step= 1.00 predicted energy= -390.212404
8272
Geometry "geometry" -> "geometry"
8273
---------------------------------
8275
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
8277
No. Tag Charge X Y Z
8278
---- ---------------- ---------- -------------- -------------- --------------
8279
1 na 11.0000 0.00000000 0.00000000 -1.99402603
8280
2 o 8.0000 0.00000000 -1.12741669 -0.00230945
8281
3 o 8.0000 0.00000000 1.12741669 -0.00230945
8282
4 c 6.0000 0.00000000 0.00000000 0.59882871
8283
5 c 6.0000 0.00000000 0.00000000 2.06528350
8284
6 h 1.0000 0.00000000 -0.93439302 2.61748761
8285
7 h 1.0000 0.00000000 0.93439302 2.61748761
8296
Effective nuclear repulsion energy (a.u.) 169.3364887215
8298
Nuclear Dipole moment (a.u.)
8299
----------------------------
8301
---------------- ---------------- ----------------
8302
0.0000000000 0.0000000000 -1.4202975960
8304
Symmetry information
8305
--------------------
8310
No. of unique centers 5
8312
Symmetry unique atoms
8325
dielectric constant -eps- = 78.40
8326
charge screening approach = 1
8327
screen = (eps-1)/(eps ) = 0.98724
8328
-lineq- algorithm = 1
8330
-bem- high level = 3
8331
-bem- from -octahedral-
8332
solvent radius (ang.) = 0.500
8343
solvent accessible surface
8344
--------------------------
8346
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
8347
1 0.00000000 0.00000000 -3.76816281 1.755
8348
2 0.00000000 -2.13050862 -0.00436424 1.720
8349
3 0.00000000 2.13050862 -0.00436424 1.720
8350
4 0.00000000 0.00000000 1.13162217 2.000
8351
5 0.00000000 0.00000000 3.90281989 2.000
8352
6 0.00000000 -1.76574677 4.94633436 1.300
8353
7 0.00000000 1.76574677 4.94633436 1.300
8354
number of segments per atom = 32
8355
number of points per atom = 128
8357
----------------------
8365
number of -cosmo- surface points = 104
8366
molecular surface = 92.898 angstrom**2
8367
molecular volume = 54.975 angstrom**3
8368
G(cav/disp) = 1.324 kcal/mol
8369
...... end of -cosmo- initialization ......
8373
The DFT is already converged
8375
Total DFT energy = -390.212404417551
8379
NWChem DFT Gradient Module
8380
--------------------------
8385
wavefunction = open shell
8390
DFT ENERGY GRADIENTS
8392
atom coordinates gradient
8394
1 na 0.000000 0.000000 -3.768163 0.000000 0.000000 0.000259
8395
2 o 0.000000 -2.130509 -0.004364 0.000000 0.000056 -0.000064
8396
3 o 0.000000 2.130509 -0.004364 0.000000 -0.000056 -0.000064
8397
4 c 0.000000 0.000000 1.131622 0.000000 0.000000 0.000855
8398
5 c 0.000000 0.000000 3.902820 0.000000 0.000000 -0.001510
8399
6 h 0.000000 -1.765747 4.946334 0.000000 0.000133 0.000262
8400
7 h 0.000000 1.765747 4.946334 0.000000 -0.000133 0.000262
8402
----------------------------------------
8403
| Time | 1-e(secs) | 2-e(secs) |
8404
----------------------------------------
8405
| CPU | 0.12 | 2.34 |
8406
----------------------------------------
8407
| WALL | 0.12 | 2.35 |
8408
----------------------------------------
8410
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
8411
---- ---------------- -------- -------- -------- -------- -------- --------
8412
@ 4 -390.21240442 -1.3D-04 0.00099 0.00017 0.01077 0.02804 79.9
8420
Units are Angstrom for bonds and degrees for angles
8422
Type Name I J K L M Value Gradient
8423
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
8424
1 Stretch 1 2 2.28867 -0.00009
8425
2 Stretch 1 3 2.28867 -0.00009
8426
3 Stretch 1 4 2.59285 -0.00010
8427
4 Stretch 2 4 1.27767 -0.00003
8428
5 Stretch 3 4 1.27767 -0.00003
8429
6 Stretch 4 5 1.46645 -0.00099
8430
7 Stretch 5 6 1.08537 0.00002
8431
8 Stretch 5 7 1.08537 0.00002
8432
9 Bend 1 2 4 88.55437 -0.00001
8433
10 Bend 1 3 4 88.55437 -0.00001
8434
11 Bend 1 4 2 61.93348 0.00000
8435
12 Bend 1 4 3 61.93348 0.00000
8436
13 Bend 2 1 3 59.02430 0.00002
8437
14 Bend 2 1 4 29.51215 0.00001
8438
15 Bend 2 4 3 123.86696 0.00000
8439
16 Bend 2 4 5 118.06652 0.00000
8440
17 Bend 3 1 4 29.51215 0.00001
8441
18 Bend 3 4 5 118.06652 0.00000
8442
19 Bend 4 5 6 120.58208 0.00011
8443
20 Bend 4 5 7 120.58208 0.00011
8444
21 Bend 6 5 7 118.83584 -0.00021
8445
22 Torsion 1 2 4 3 0.00000 0.00000
8446
23 Torsion 1 2 4 5 180.00000 0.00000
8447
24 Torsion 1 3 4 2 0.00000 0.00000
8448
25 Torsion 1 3 4 5 180.00000 0.00000
8449
26 Torsion 2 1 3 4 0.00000 0.00000
8450
27 Torsion 2 1 4 3 180.00000 0.00000
8451
28 Torsion 2 1 5 6 0.00000 0.00000
8452
29 Torsion 2 1 5 7 180.00000 0.00000
8453
30 Torsion 2 4 1 3 180.00000 0.00000
8454
31 Torsion 2 4 5 6 0.00000 0.00000
8455
32 Torsion 2 4 5 7 180.00000 0.00000
8456
33 Torsion 3 1 2 4 0.00000 0.00000
8457
34 Torsion 3 1 5 6 180.00000 0.00000
8458
35 Torsion 3 1 5 7 0.00000 0.00000
8459
36 Torsion 3 4 5 6 180.00000 0.00000
8460
37 Torsion 3 4 5 7 0.00000 0.00000
8461
38 Torsion 1 4 6 5 180.00000 0.00000
8462
39 Torsion 1 4 7 5 180.00000 0.00000
8473
dielectric constant -eps- = 78.40
8474
charge screening approach = 1
8475
screen = (eps-1)/(eps ) = 0.98724
8476
-lineq- algorithm = 1
8478
-bem- high level = 3
8479
-bem- from -octahedral-
8480
solvent radius (ang.) = 0.500
8491
solvent accessible surface
8492
--------------------------
8494
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
8495
1 0.00000000 0.00000000 -3.77263510 1.755
8496
2 0.00000000 -2.13043511 -0.00362868 1.720
8497
3 0.00000000 2.13043511 -0.00362868 1.720
8498
4 0.00000000 0.00000000 1.13217934 2.000
8499
5 0.00000000 0.00000000 3.90533164 2.000
8500
6 0.00000000 -1.76711367 4.94630049 1.300
8501
7 0.00000000 1.76711367 4.94630049 1.300
8502
number of segments per atom = 32
8503
number of points per atom = 128
8505
----------------------
8513
number of -cosmo- surface points = 104
8514
molecular surface = 92.898 angstrom**2
8515
molecular volume = 54.975 angstrom**3
8516
G(cav/disp) = 1.324 kcal/mol
8517
...... end of -cosmo- initialization ......
8520
Caching 1-el integrals
8524
SCF calculation type: DFT
8525
Wavefunction type: spin polarized.
8527
No. of electrons : 41
8528
Alpha electrons : 21
8531
Spin multiplicity: 2
8532
Use of symmetry is: on ; symmetry adaption is: on
8533
Maximum number of iterations: 30
8534
AO basis - number of functions: 78
8535
number of shells: 36
8536
Convergence on energy requested: 1.00D-06
8537
Convergence on density requested: 1.00D-05
8538
Convergence on gradient requested: 5.00D-04
8542
B3LYP Method XC Potential
8543
Hartree-Fock (Exact) Exchange 0.200
8544
Slater Exchange Functional 0.800 local
8545
Becke 1988 Exchange Functional 0.720 non-local
8546
Lee-Yang-Parr Correlation Functional 0.810
8547
VWN I RPA Correlation Functional 0.190 local
8551
Grid used for XC integration: medium
8552
Radial quadrature: Mura-Knowles
8553
Angular quadrature: Lebedev.
8554
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8555
--- ---------- --------- --------- ---------
8561
Number of quadrature shells: 280
8562
Spatial weights used: Erf1
8564
Convergence Information
8565
-----------------------
8566
Convergence aids based upon iterative change in
8567
total energy or number of iterations.
8568
Levelshifting, if invoked, occurs when the
8569
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8570
DIIS, if invoked, will attempt to extrapolate
8571
using up to (NFOCK): 10 stored Fock matrices.
8573
Damping( 0%) Levelshifting(0.5) DIIS
8574
--------------- ------------------- ---------------
8575
dE on: start ASAP start
8576
dE off: 2 iters 30 iters 30 iters
8579
Screening Tolerance Information
8580
-------------------------------
8581
Density screening/tol_rho: 1.00D-10
8582
AO Gaussian exp screening on grid/accAOfunc: 14
8583
CD Gaussian exp screening on grid/accCDfunc: 20
8584
XC Gaussian exp screening on grid/accXCfunc: 20
8585
Schwarz screening/accCoul: 1.00D-08
8588
Loading old vectors from job with title :
8593
Symmetry analysis of molecular orbitals - initial alpha
8594
-------------------------------------------------------
8596
Numbering of irreducible representations:
8602
1 a1 2 b2 3 a1 4 a1 5 a1
8603
6 a1 7 b1 8 a1 9 b2 10 a1
8604
11 b2 12 a1 13 a1 14 b2 15 a1
8605
16 b1 17 b2 18 a1 19 a2 20 b2
8606
21 b1 22 a1 23 b1 24 b2 25 a1
8607
26 b1 27 a1 28 a1 29 b2 30 b1
8611
Symmetry analysis of molecular orbitals - initial beta
8612
------------------------------------------------------
8614
Numbering of irreducible representations:
8620
1 a1 2 b2 3 a1 4 a1 5 a1
8621
6 a1 7 b1 8 a1 9 b2 10 a1
8622
11 b2 12 a1 13 a1 14 b2 15 a1
8623
16 b1 17 b2 18 a1 19 a2 20 b2
8624
21 b1 22 a1 23 b1 24 b2 25 a1
8625
26 b1 27 a1 28 a1 29 b2 30 b1
8628
Time after variat. SCF: 67.0
8629
Time prior to 1st pass: 67.0
8631
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
8632
Record size in doubles = 65536 No. of integs per rec = 43688
8633
Max. records in memory = 14 Max. records in file = 2207
8634
No. of bits per label = 8 No. of bits per value = 64
8637
#quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0%
8640
File balance: exchanges= 0 moved= 0 time= 0.0
8643
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
8644
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8645
Max. records in memory = 12 Max. recs in file = 11774
8648
Memory utilization after 1st SCF pass:
8649
Heap Space remaining (MW): 12.04 12037244
8650
Stack Space remaining (MW): 13.11 13106339
8652
convergence iter energy DeltaE RMS-Dens Diis-err time
8653
---------------- ----- ----------------- --------- --------- --------- ------
8655
d= 0,ls=0.0,diis 1 -390.1651262698 -5.59D+02 1.77D-03 2.61D-03 68.0
8657
d= 0,ls=0.0,diis 2 -390.1678841399 -2.76D-03 4.56D-04 1.21D-03 68.3
8659
d= 0,ls=0.0,diis 3 -390.1683225370 -4.38D-04 1.39D-04 2.29D-04 68.7
8661
d= 0,ls=0.0,diis 4 -390.1683942521 -7.17D-05 4.77D-05 4.98D-05 69.0
8663
d= 0,ls=0.0,diis 5 -390.1684126997 -1.84D-05 1.34D-05 1.89D-06 69.4
8666
d= 0,ls=0.0,diis 6 -390.1684136054 -9.06D-07 2.05D-06 1.40D-08 69.7
8668
d= 0,ls=0.0,diis 7 -390.1684136179 -1.25D-08 1.02D-06 2.98D-09 70.1
8671
Memory utilization after 1st SCF pass:
8672
Heap Space remaining (MW): 12.04 12037244
8673
Stack Space remaining (MW): 13.11 13106339
8675
convergence iter energy DeltaE RMS-Dens Diis-err time
8676
---------------- ----- ----------------- --------- --------- --------- ------
8677
COSMO solvation phase
8678
d= 0,ls=0.0,diis 1 -390.2088850747 -4.05D-02 1.55D-03 2.38D-03 70.6
8680
d= 0,ls=0.0,diis 2 -390.2120626875 -3.18D-03 3.68D-04 8.28D-04 71.1
8682
d= 0,ls=0.0,diis 3 -390.2122834035 -2.21D-04 1.41D-04 3.22D-04 71.6
8684
d= 0,ls=0.0,diis 4 -390.2123909469 -1.08D-04 4.48D-05 4.02D-05 72.1
8686
d= 0,ls=0.0,diis 5 -390.2124071567 -1.62D-05 9.90D-06 1.08D-06 72.6
8688
d= 0,ls=0.0,diis 6 -390.2124076602 -5.03D-07 1.41D-06 1.64D-08 73.1
8692
Total DFT energy = -390.212407660150
8693
One electron energy = -877.923638160711
8694
Coulomb energy = 361.487236656613
8695
Exchange-Corr. energy = -43.338452935628
8696
Nuclear repulsion energy = 169.258300110972
8698
Numeric. integr. density = 40.999998700261
8700
Total iterative time = 6.0s
8703
COSMO solvation results
8704
-----------------------
8706
gas phase energy = -390.1684136179
8707
sol phase energy = -390.2124076602
8708
(electrostatic) solvation energy = 0.0439940423 ( 27.61 kcal/mol)
8710
Occupations of the irreducible representations
8711
----------------------------------------------
8714
-------- -------- --------
8721
DFT Final Alpha Molecular Orbital Analysis
8722
------------------------------------------
8724
Vector 6 Occ=1.000000D+00 E=-2.180916D+00 Symmetry=a1
8725
MO Center= 1.4D-17, -1.2D-18, -2.0D+00, r^2= 2.1D-01
8726
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8727
----- ------------ --------------- ----- ------------ ---------------
8728
2 1.026775 1 Na s 1 -0.246126 1 Na s
8730
Vector 7 Occ=1.000000D+00 E=-1.113754D+00 Symmetry=b1
8731
MO Center= -7.1D-15, 6.9D-18, -2.0D+00, r^2= 2.4D-01
8732
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8733
----- ------------ --------------- ----- ------------ ---------------
8736
Vector 8 Occ=1.000000D+00 E=-1.113627D+00 Symmetry=a1
8737
MO Center= 7.0D-15, -3.8D-16, -2.0D+00, r^2= 3.3D-01
8738
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8739
----- ------------ --------------- ----- ------------ ---------------
8742
Vector 9 Occ=1.000000D+00 E=-1.112646D+00 Symmetry=b2
8743
MO Center= 8.2D-19, 3.6D-16, -2.0D+00, r^2= 2.4D-01
8744
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8745
----- ------------ --------------- ----- ------------ ---------------
8748
Vector 10 Occ=1.000000D+00 E=-1.021152D+00 Symmetry=a1
8749
MO Center= -4.1D-18, 8.1D-15, 1.5D-01, r^2= 1.2D+00
8750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8751
----- ------------ --------------- ----- ------------ ---------------
8752
20 0.280307 2 O s 34 0.280307 3 O s
8753
24 0.273442 2 O s 38 0.273442 3 O s
8754
48 0.256075 4 C s 5 -0.151892 1 Na pz
8756
Vector 11 Occ=1.000000D+00 E=-9.304560D-01 Symmetry=b2
8757
MO Center= -4.6D-16, -8.3D-15, 1.5D-01, r^2= 1.4D+00
8758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8759
----- ------------ --------------- ----- ------------ ---------------
8760
24 0.336710 2 O s 38 -0.336710 3 O s
8761
20 0.331605 2 O s 34 -0.331605 3 O s
8762
50 -0.256216 4 C py 19 -0.151842 2 O s
8765
Vector 12 Occ=1.000000D+00 E=-7.124786D-01 Symmetry=a1
8766
MO Center= 4.6D-17, 7.3D-16, 1.7D+00, r^2= 1.3D+00
8767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8768
----- ------------ --------------- ----- ------------ ---------------
8769
62 0.376766 5 C s 66 0.373455 5 C s
8770
51 0.213399 4 C pz 61 -0.191747 5 C s
8772
Vector 13 Occ=1.000000D+00 E=-5.080630D-01 Symmetry=a1
8773
MO Center= -4.8D-17, 8.3D-16, 1.2D+00, r^2= 2.7D+00
8774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8775
----- ------------ --------------- ----- ------------ ---------------
8776
65 0.313211 5 C pz 48 -0.269502 4 C s
8777
52 -0.237812 4 C s 24 0.219163 2 O s
8780
Vector 14 Occ=1.000000D+00 E=-4.416926D-01 Symmetry=b2
8781
MO Center= 1.1D-16, 2.3D-15, 1.5D+00, r^2= 2.7D+00
8782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8783
----- ------------ --------------- ----- ------------ ---------------
8784
64 0.377780 5 C py 50 0.212994 4 C py
8785
75 -0.182728 6 H s 77 0.182728 7 H s
8786
68 0.172800 5 C py 23 -0.163791 2 O pz
8787
37 0.163791 3 O pz 24 0.161864 2 O s
8790
Vector 15 Occ=1.000000D+00 E=-4.314841D-01 Symmetry=a1
8791
MO Center= -3.4D-16, -4.4D-15, 5.2D-01, r^2= 2.4D+00
8792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8793
----- ------------ --------------- ----- ------------ ---------------
8794
51 0.341865 4 C pz 22 -0.304344 2 O py
8795
36 0.304344 3 O py 65 -0.234109 5 C pz
8796
24 0.206139 2 O s 38 0.206139 3 O s
8797
26 -0.176771 2 O py 40 0.176771 3 O py
8799
Vector 16 Occ=1.000000D+00 E=-4.029340D-01 Symmetry=b1
8800
MO Center= 3.9D-16, -4.9D-16, 4.2D-01, r^2= 1.7D+00
8801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8802
----- ------------ --------------- ----- ------------ ---------------
8803
49 0.365750 4 C px 21 0.302817 2 O px
8804
35 0.302817 3 O px 53 0.188405 4 C px
8805
25 0.186797 2 O px 39 0.186797 3 O px
8808
Vector 17 Occ=1.000000D+00 E=-3.846558D-01 Symmetry=b2
8809
MO Center= 2.7D-16, 3.7D-15, 8.0D-01, r^2= 3.1D+00
8810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8811
----- ------------ --------------- ----- ------------ ---------------
8812
50 0.299072 4 C py 64 -0.267734 5 C py
8813
22 -0.255697 2 O py 36 -0.255697 3 O py
8814
23 -0.193481 2 O pz 37 0.193481 3 O pz
8815
75 0.154647 6 H s 77 -0.154647 7 H s
8816
26 -0.153482 2 O py 40 -0.153482 3 O py
8818
Vector 18 Occ=1.000000D+00 E=-2.617675D-01 Symmetry=a1
8819
MO Center= -2.6D-16, 1.8D-14, 2.2D-01, r^2= 2.3D+00
8820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8821
----- ------------ --------------- ----- ------------ ---------------
8822
23 0.403751 2 O pz 37 0.403751 3 O pz
8823
27 0.281205 2 O pz 41 0.281205 3 O pz
8824
65 0.239427 5 C pz 66 -0.234175 5 C s
8827
Vector 19 Occ=1.000000D+00 E=-2.593907D-01 Symmetry=a2
8828
MO Center= -1.5D-16, 8.3D-15, 9.7D-03, r^2= 1.8D+00
8829
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8830
----- ------------ --------------- ----- ------------ ---------------
8831
21 0.456714 2 O px 35 -0.456714 3 O px
8832
25 0.356602 2 O px 39 -0.356602 3 O px
8834
Vector 20 Occ=1.000000D+00 E=-2.384744D-01 Symmetry=b2
8835
MO Center= -1.1D-17, -2.1D-14, 9.3D-02, r^2= 2.1D+00
8836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8837
----- ------------ --------------- ----- ------------ ---------------
8838
23 -0.336965 2 O pz 37 0.336965 3 O pz
8839
22 0.320402 2 O py 36 0.320402 3 O py
8840
26 0.258184 2 O py 40 0.258184 3 O py
8841
27 -0.228458 2 O pz 41 0.228458 3 O pz
8843
Vector 21 Occ=1.000000D+00 E=-2.281589D-01 Symmetry=b1
8844
MO Center= -8.7D-17, -8.7D-15, 1.6D+00, r^2= 1.9D+00
8845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8846
----- ------------ --------------- ----- ------------ ---------------
8847
63 0.549676 5 C px 67 0.470185 5 C px
8848
21 -0.208485 2 O px 35 -0.208485 3 O px
8849
25 -0.155843 2 O px 39 -0.155843 3 O px
8851
Vector 22 Occ=0.000000D+00 E=-2.480533D-03 Symmetry=a1
8852
MO Center= -1.8D-15, 5.9D-15, -2.3D+00, r^2= 8.9D+00
8853
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8854
----- ------------ --------------- ----- ------------ ---------------
8855
10 1.128620 1 Na s 2 -0.198784 1 Na s
8858
Vector 23 Occ=0.000000D+00 E= 3.026581D-02 Symmetry=b1
8859
MO Center= -3.2D-15, 3.3D-16, -2.0D+00, r^2= 1.4D+01
8860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8861
----- ------------ --------------- ----- ------------ ---------------
8864
Vector 24 Occ=0.000000D+00 E= 3.130765D-02 Symmetry=b2
8865
MO Center= -4.5D-17, -1.8D-14, -2.1D+00, r^2= 1.5D+01
8866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8867
----- ------------ --------------- ----- ------------ ---------------
8870
Vector 25 Occ=0.000000D+00 E= 3.764811D-02 Symmetry=a1
8871
MO Center= 6.9D-15, 1.2D-14, -1.6D+00, r^2= 1.6D+01
8872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8873
----- ------------ --------------- ----- ------------ ---------------
8874
13 1.226328 1 Na pz 10 0.470568 1 Na s
8875
6 -0.348875 1 Na s 66 -0.251895 5 C s
8876
9 -0.233165 1 Na pz 24 -0.179885 2 O s
8879
Vector 26 Occ=0.000000D+00 E= 8.641998D-02 Symmetry=b1
8880
MO Center= 6.1D-16, 6.1D-16, 5.4D-01, r^2= 2.6D+00
8881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8882
----- ------------ --------------- ----- ------------ ---------------
8883
53 0.636793 4 C px 49 0.576567 4 C px
8884
67 -0.356713 5 C px 25 -0.342257 2 O px
8885
39 -0.342257 3 O px 21 -0.298847 2 O px
8886
35 -0.298847 3 O px 11 0.244385 1 Na px
8887
63 -0.230096 5 C px 7 -0.154084 1 Na px
8889
Vector 27 Occ=0.000000D+00 E= 1.337920D-01 Symmetry=a1
8890
MO Center= 2.3D-15, 3.9D-15, -3.0D+00, r^2= 9.5D+00
8891
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8892
----- ------------ --------------- ----- ------------ ---------------
8893
6 1.980141 1 Na s 10 -1.709765 1 Na s
8894
9 -0.426552 1 Na pz 13 0.365750 1 Na pz
8896
Vector 28 Occ=0.000000D+00 E= 1.534837D-01 Symmetry=a1
8897
MO Center= -2.6D-16, -3.5D-15, 2.4D+00, r^2= 4.6D+00
8898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8899
----- ------------ --------------- ----- ------------ ---------------
8900
66 1.825106 5 C s 76 -1.408941 6 H s
8901
78 -1.408941 7 H s 69 0.691091 5 C pz
8902
10 0.371574 1 Na s 13 0.250063 1 Na pz
8903
65 0.246686 5 C pz 6 -0.219235 1 Na s
8906
Vector 29 Occ=0.000000D+00 E= 1.705901D-01 Symmetry=b2
8907
MO Center= -6.5D-18, -2.4D-15, 8.4D-01, r^2= 9.7D+00
8908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8909
----- ------------ --------------- ----- ------------ ---------------
8910
76 1.249804 6 H s 78 -1.249804 7 H s
8911
68 1.138793 5 C py 8 0.876419 1 Na py
8912
12 -0.499635 1 Na py 64 0.327169 5 C py
8915
Vector 30 Occ=0.000000D+00 E= 1.780967D-01 Symmetry=b1
8916
MO Center= -6.3D-15, 8.7D-16, -2.0D+00, r^2= 7.8D+00
8917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8918
----- ------------ --------------- ----- ------------ ---------------
8919
7 1.380718 1 Na px 11 -0.864363 1 Na px
8922
Vector 31 Occ=0.000000D+00 E= 2.017334D-01 Symmetry=b2
8923
MO Center= -3.1D-16, 5.3D-15, -3.9D-01, r^2= 1.1D+01
8924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8925
----- ------------ --------------- ----- ------------ ---------------
8926
8 1.146528 1 Na py 76 -1.055169 6 H s
8927
78 1.055169 7 H s 68 -0.935523 5 C py
8928
12 -0.688884 1 Na py 64 -0.280755 5 C py
8929
4 -0.173187 1 Na py 54 0.173029 4 C py
8930
24 0.161157 2 O s 38 -0.161157 3 O s
8932
Vector 32 Occ=0.000000D+00 E= 2.346478D-01 Symmetry=a1
8933
MO Center= 1.2D-15, -2.8D-15, -1.1D+00, r^2= 8.1D+00
8934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8935
----- ------------ --------------- ----- ------------ ---------------
8936
9 1.498232 1 Na pz 52 1.216152 4 C s
8937
66 -1.177553 5 C s 6 0.903538 1 Na s
8938
69 0.858570 5 C pz 55 0.840651 4 C pz
8939
13 -0.739895 1 Na pz 10 -0.513384 1 Na s
8940
24 -0.325775 2 O s 38 -0.325775 3 O s
8942
Vector 33 Occ=0.000000D+00 E= 2.835400D-01 Symmetry=a1
8943
MO Center= -1.3D-16, 4.8D-17, 1.0D+00, r^2= 5.1D+00
8944
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8945
----- ------------ --------------- ----- ------------ ---------------
8946
52 2.959895 4 C s 69 1.958008 5 C pz
8947
66 -1.563293 5 C s 55 1.176102 4 C pz
8948
9 -0.621435 1 Na pz 6 -0.362934 1 Na s
8949
76 -0.364248 6 H s 78 -0.364248 7 H s
8950
27 -0.353359 2 O pz 41 -0.353359 3 O pz
8952
Vector 34 Occ=0.000000D+00 E= 3.738419D-01 Symmetry=a1
8953
MO Center= -2.6D-16, -1.0D-13, -5.6D-02, r^2= 3.7D+00
8954
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8955
----- ------------ --------------- ----- ------------ ---------------
8956
55 1.925289 4 C pz 52 -1.425667 4 C s
8957
24 1.029155 2 O s 38 1.029155 3 O s
8958
66 -1.024033 5 C s 69 0.990289 5 C pz
8959
26 0.761615 2 O py 40 -0.761615 3 O py
8960
51 0.415683 4 C pz 10 0.299889 1 Na s
8962
Vector 35 Occ=0.000000D+00 E= 3.865760D-01 Symmetry=b2
8963
MO Center= 2.5D-17, 1.1D-13, 6.0D-01, r^2= 4.7D+00
8964
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8965
----- ------------ --------------- ----- ------------ ---------------
8966
54 2.598149 4 C py 24 1.563864 2 O s
8967
38 -1.563864 3 O s 68 -0.994835 5 C py
8968
76 -0.775299 6 H s 78 0.775299 7 H s
8969
26 0.498346 2 O py 40 0.498346 3 O py
8970
27 0.464012 2 O pz 41 -0.464012 3 O pz
8972
Vector 36 Occ=0.000000D+00 E= 4.146381D-01 Symmetry=a2
8973
MO Center= 3.1D-16, 3.0D-16, -2.0D+00, r^2= 2.8D+00
8974
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8975
----- ------------ --------------- ----- ------------ ---------------
8976
14 0.996993 1 Na d -2
8978
Vector 37 Occ=0.000000D+00 E= 4.182889D-01 Symmetry=b1
8979
MO Center= 8.5D-16, 2.9D-15, -1.8D+00, r^2= 3.1D+00
8980
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8981
----- ------------ --------------- ----- ------------ ---------------
8982
17 0.962961 1 Na d 1 53 -0.245611 4 C px
8985
Vector 38 Occ=0.000000D+00 E= 4.217935D-01 Symmetry=a1
8986
MO Center= 1.5D-16, -5.5D-15, -1.6D+00, r^2= 4.1D+00
8987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8988
----- ------------ --------------- ----- ------------ ---------------
8989
18 0.923793 1 Na d 2 55 0.740596 4 C pz
8990
69 0.685799 5 C pz 66 -0.545392 5 C s
8991
24 0.333914 2 O s 38 0.333914 3 O s
8992
51 0.253583 4 C pz 26 0.248845 2 O py
8993
40 -0.248845 3 O py 16 0.238330 1 Na d 0
8995
Vector 39 Occ=0.000000D+00 E= 5.397576D-01 Symmetry=b2
8996
MO Center= 6.2D-17, -2.2D-14, -1.5D+00, r^2= 4.3D+00
8997
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8998
----- ------------ --------------- ----- ------------ ---------------
8999
15 1.157393 1 Na d -1 54 -1.042860 4 C py
9000
8 0.413228 1 Na py 27 -0.410193 2 O pz
9001
41 0.410193 3 O pz 24 -0.279727 2 O s
9002
38 0.279727 3 O s 23 -0.246895 2 O pz
9003
37 0.246895 3 O pz 76 0.233909 6 H s
9006
DFT Final Beta Molecular Orbital Analysis
9007
-----------------------------------------
9009
Vector 6 Occ=1.000000D+00 E=-2.180916D+00 Symmetry=a1
9010
MO Center= 7.5D-18, -1.3D-18, -2.0D+00, r^2= 2.1D-01
9011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9012
----- ------------ --------------- ----- ------------ ---------------
9013
2 1.026776 1 Na s 1 -0.246126 1 Na s
9015
Vector 7 Occ=1.000000D+00 E=-1.113725D+00 Symmetry=b1
9016
MO Center= -3.7D-16, 2.3D-17, -2.0D+00, r^2= 2.4D-01
9017
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9018
----- ------------ --------------- ----- ------------ ---------------
9021
Vector 8 Occ=1.000000D+00 E=-1.113569D+00 Symmetry=a1
9022
MO Center= 3.8D-16, 2.7D-16, -2.0D+00, r^2= 3.2D-01
9023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9024
----- ------------ --------------- ----- ------------ ---------------
9027
Vector 9 Occ=1.000000D+00 E=-1.112648D+00 Symmetry=b2
9028
MO Center= 1.5D-31, -1.2D-16, -2.0D+00, r^2= 2.4D-01
9029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9030
----- ------------ --------------- ----- ------------ ---------------
9033
Vector 10 Occ=1.000000D+00 E=-1.017513D+00 Symmetry=a1
9034
MO Center= -4.8D-17, -7.2D-18, 1.5D-01, r^2= 1.2D+00
9035
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9036
----- ------------ --------------- ----- ------------ ---------------
9037
20 0.278682 2 O s 34 0.278682 3 O s
9038
24 0.272738 2 O s 38 0.272738 3 O s
9041
Vector 11 Occ=1.000000D+00 E=-9.257340D-01 Symmetry=b2
9042
MO Center= 8.7D-17, 1.3D-15, 1.5D-01, r^2= 1.4D+00
9043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9044
----- ------------ --------------- ----- ------------ ---------------
9045
24 0.335223 2 O s 38 -0.335223 3 O s
9046
20 0.329794 2 O s 34 -0.329794 3 O s
9047
50 -0.259076 4 C py 19 -0.151375 2 O s
9050
Vector 12 Occ=1.000000D+00 E=-6.799441D-01 Symmetry=a1
9051
MO Center= -1.2D-18, 9.9D-18, 1.7D+00, r^2= 1.4D+00
9052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9053
----- ------------ --------------- ----- ------------ ---------------
9054
62 0.356159 5 C s 66 0.309037 5 C s
9055
51 0.229377 4 C pz 61 -0.182308 5 C s
9057
Vector 13 Occ=1.000000D+00 E=-4.999592D-01 Symmetry=a1
9058
MO Center= -1.6D-16, 8.7D-15, 1.2D+00, r^2= 2.8D+00
9059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9060
----- ------------ --------------- ----- ------------ ---------------
9061
65 -0.292856 5 C pz 48 0.270073 4 C s
9062
52 0.228513 4 C s 24 -0.224473 2 O s
9065
Vector 14 Occ=1.000000D+00 E=-4.348580D-01 Symmetry=b2
9066
MO Center= -8.3D-16, -4.9D-14, 1.3D+00, r^2= 2.8D+00
9067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9068
----- ------------ --------------- ----- ------------ ---------------
9069
64 0.351164 5 C py 50 0.229087 4 C py
9070
75 -0.181599 6 H s 77 0.181599 7 H s
9071
23 -0.174900 2 O pz 24 0.174762 2 O s
9072
37 0.174900 3 O pz 38 -0.174762 3 O s
9074
Vector 15 Occ=1.000000D+00 E=-4.276178D-01 Symmetry=a1
9075
MO Center= 2.8D-17, 4.7D-14, 5.8D-01, r^2= 2.4D+00
9076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9077
----- ------------ --------------- ----- ------------ ---------------
9078
51 0.348695 4 C pz 22 -0.298663 2 O py
9079
36 0.298663 3 O py 65 -0.235438 5 C pz
9080
24 0.200878 2 O s 38 0.200878 3 O s
9081
26 -0.174413 2 O py 40 0.174413 3 O py
9083
Vector 16 Occ=1.000000D+00 E=-3.886810D-01 Symmetry=b1
9084
MO Center= -8.2D-17, 6.5D-15, 3.1D-01, r^2= 1.6D+00
9085
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9086
----- ------------ --------------- ----- ------------ ---------------
9087
49 0.383067 4 C px 21 0.309920 2 O px
9088
35 0.309920 3 O px 53 0.207647 4 C px
9089
25 0.193959 2 O px 39 0.193959 3 O px
9091
Vector 17 Occ=1.000000D+00 E=-3.808542D-01 Symmetry=b2
9092
MO Center= 5.0D-16, -7.5D-15, 9.3D-01, r^2= 3.2D+00
9093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9094
----- ------------ --------------- ----- ------------ ---------------
9095
50 0.287450 4 C py 64 -0.278012 5 C py
9096
22 -0.248144 2 O py 36 -0.248144 3 O py
9097
23 -0.182607 2 O pz 37 0.182607 3 O pz
9098
75 0.170648 6 H s 76 0.171338 6 H s
9099
77 -0.170648 7 H s 78 -0.171338 7 H s
9101
Vector 18 Occ=1.000000D+00 E=-2.562689D-01 Symmetry=a1
9102
MO Center= -1.0D-17, -6.1D-16, 2.1D-01, r^2= 2.3D+00
9103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9104
----- ------------ --------------- ----- ------------ ---------------
9105
23 0.403267 2 O pz 37 0.403267 3 O pz
9106
27 0.281092 2 O pz 41 0.281092 3 O pz
9107
65 0.235642 5 C pz 66 -0.222718 5 C s
9110
Vector 19 Occ=1.000000D+00 E=-2.436220D-01 Symmetry=a2
9111
MO Center= -8.1D-16, -5.5D-15, 1.0D-02, r^2= 1.9D+00
9112
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9113
----- ------------ --------------- ----- ------------ ---------------
9114
21 0.451749 2 O px 35 -0.451749 3 O px
9115
25 0.361629 2 O px 39 -0.361629 3 O px
9117
Vector 20 Occ=1.000000D+00 E=-2.362499D-01 Symmetry=b2
9118
MO Center= 9.6D-16, -1.9D-15, 9.6D-02, r^2= 2.1D+00
9119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9120
----- ------------ --------------- ----- ------------ ---------------
9121
23 -0.336037 2 O pz 37 0.336037 3 O pz
9122
22 0.319934 2 O py 36 0.319934 3 O py
9123
26 0.258496 2 O py 40 0.258496 3 O py
9124
27 -0.228551 2 O pz 41 0.228551 3 O pz
9126
Vector 21 Occ=0.000000D+00 E=-8.666441D-02 Symmetry=b1
9127
MO Center= -1.9D-16, -1.8D-15, 1.5D+00, r^2= 2.1D+00
9128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9129
----- ------------ --------------- ----- ------------ ---------------
9130
67 0.490953 5 C px 63 0.452032 5 C px
9131
21 -0.215714 2 O px 35 -0.215714 3 O px
9132
25 -0.184611 2 O px 39 -0.184611 3 O px
9135
Vector 22 Occ=0.000000D+00 E=-2.157951D-03 Symmetry=a1
9136
MO Center= -1.8D-15, 2.2D-15, -2.4D+00, r^2= 8.9D+00
9137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9138
----- ------------ --------------- ----- ------------ ---------------
9139
10 1.128431 1 Na s 2 -0.198433 1 Na s
9142
Vector 23 Occ=0.000000D+00 E= 3.059263D-02 Symmetry=b1
9143
MO Center= -4.1D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01
9144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9145
----- ------------ --------------- ----- ------------ ---------------
9148
Vector 24 Occ=0.000000D+00 E= 3.137067D-02 Symmetry=b2
9149
MO Center= -1.0D-17, -2.5D-15, -2.1D+00, r^2= 1.5D+01
9150
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9151
----- ------------ --------------- ----- ------------ ---------------
9154
Vector 25 Occ=0.000000D+00 E= 3.834363D-02 Symmetry=a1
9155
MO Center= 6.2D-15, -1.7D-16, -1.6D+00, r^2= 1.6D+01
9156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9157
----- ------------ --------------- ----- ------------ ---------------
9158
13 1.230787 1 Na pz 10 0.484263 1 Na s
9159
6 -0.351795 1 Na s 66 -0.247480 5 C s
9160
9 -0.234106 1 Na pz 24 -0.182608 2 O s
9163
Vector 26 Occ=0.000000D+00 E= 1.093224D-01 Symmetry=b1
9164
MO Center= -1.1D-15, 6.2D-16, 7.6D-01, r^2= 2.7D+00
9165
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9166
----- ------------ --------------- ----- ------------ ---------------
9167
53 0.625244 4 C px 49 0.560309 4 C px
9168
67 -0.485476 5 C px 25 -0.329493 2 O px
9169
39 -0.329493 3 O px 21 -0.276921 2 O px
9170
35 -0.276921 3 O px 63 -0.268042 5 C px
9173
Vector 27 Occ=0.000000D+00 E= 1.338701D-01 Symmetry=a1
9174
MO Center= 1.4D-15, 3.4D-15, -3.0D+00, r^2= 9.5D+00
9175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9176
----- ------------ --------------- ----- ------------ ---------------
9177
6 1.980499 1 Na s 10 -1.713767 1 Na s
9178
9 -0.432188 1 Na pz 13 0.363350 1 Na pz
9180
Vector 28 Occ=0.000000D+00 E= 1.648126D-01 Symmetry=a1
9181
MO Center= 3.0D-17, 1.3D-16, 2.4D+00, r^2= 4.6D+00
9182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9183
----- ------------ --------------- ----- ------------ ---------------
9184
66 1.735875 5 C s 76 -1.432522 6 H s
9185
78 -1.432522 7 H s 69 0.813551 5 C pz
9186
10 0.310723 1 Na s 65 0.261206 5 C pz
9187
13 0.208456 1 Na pz 62 0.174012 5 C s
9190
Vector 29 Occ=0.000000D+00 E= 1.733076D-01 Symmetry=b2
9191
MO Center= 4.7D-18, -1.4D-15, 4.7D-01, r^2= 1.0D+01
9192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9193
----- ------------ --------------- ----- ------------ ---------------
9194
76 1.168056 6 H s 78 -1.168056 7 H s
9195
68 1.073817 5 C py 8 0.964903 1 Na py
9196
12 -0.553653 1 Na py 64 0.304182 5 C py
9199
Vector 30 Occ=0.000000D+00 E= 1.787744D-01 Symmetry=b1
9200
MO Center= -1.3D-15, 4.9D-16, -2.0D+00, r^2= 7.8D+00
9201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9202
----- ------------ --------------- ----- ------------ ---------------
9203
7 1.381460 1 Na px 11 -0.864336 1 Na px
9206
Vector 31 Occ=0.000000D+00 E= 2.040010D-01 Symmetry=b2
9207
MO Center= -2.6D-16, 1.4D-15, -3.3D-02, r^2= 1.1D+01
9208
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9209
----- ------------ --------------- ----- ------------ ---------------
9210
76 -1.156188 6 H s 78 1.156188 7 H s
9211
8 1.073153 1 Na py 68 -1.034132 5 C py
9212
12 -0.646042 1 Na py 64 -0.305205 5 C py
9213
54 0.184302 4 C py 4 -0.161647 1 Na py
9214
24 0.154415 2 O s 38 -0.154415 3 O s
9216
Vector 32 Occ=0.000000D+00 E= 2.386041D-01 Symmetry=a1
9217
MO Center= 1.4D-17, -8.9D-15, -1.3D+00, r^2= 8.0D+00
9218
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9219
----- ------------ --------------- ----- ------------ ---------------
9220
9 1.535356 1 Na pz 66 -1.129685 5 C s
9221
52 0.976760 4 C s 6 0.945730 1 Na s
9222
13 -0.775714 1 Na pz 55 0.714625 4 C pz
9223
69 0.642375 5 C pz 10 -0.550002 1 Na s
9224
24 -0.313744 2 O s 38 -0.313744 3 O s
9226
Vector 33 Occ=0.000000D+00 E= 2.905697D-01 Symmetry=a1
9227
MO Center= -1.4D-16, 1.4D-15, 1.2D+00, r^2= 4.4D+00
9228
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9229
----- ------------ --------------- ----- ------------ ---------------
9230
52 3.135995 4 C s 69 2.003567 5 C pz
9231
66 -1.735569 5 C s 55 1.208757 4 C pz
9232
9 -0.498753 1 Na pz 27 -0.351706 2 O pz
9233
41 -0.351706 3 O pz 24 -0.313295 2 O s
9234
38 -0.313295 3 O s 76 -0.289719 6 H s
9236
Vector 34 Occ=0.000000D+00 E= 3.746695D-01 Symmetry=a1
9237
MO Center= 4.8D-16, -5.2D-14, -4.3D-02, r^2= 3.8D+00
9238
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9239
----- ------------ --------------- ----- ------------ ---------------
9240
55 1.959389 4 C pz 52 -1.344082 4 C s
9241
66 -1.075396 5 C s 69 1.032591 5 C pz
9242
24 1.018994 2 O s 38 1.018994 3 O s
9243
26 0.755299 2 O py 40 -0.755299 3 O py
9244
51 0.417235 4 C pz 10 0.293315 1 Na s
9246
Vector 35 Occ=0.000000D+00 E= 3.876008D-01 Symmetry=b2
9247
MO Center= -3.0D-17, 6.7D-14, 6.0D-01, r^2= 4.8D+00
9248
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9249
----- ------------ --------------- ----- ------------ ---------------
9250
54 2.608988 4 C py 24 1.570316 2 O s
9251
38 -1.570316 3 O s 68 -1.020669 5 C py
9252
76 -0.792637 6 H s 78 0.792637 7 H s
9253
26 0.499218 2 O py 40 0.499218 3 O py
9254
27 0.464007 2 O pz 41 -0.464007 3 O pz
9256
Vector 36 Occ=0.000000D+00 E= 4.148895D-01 Symmetry=a2
9257
MO Center= 2.7D-16, 1.2D-15, -2.0D+00, r^2= 2.8D+00
9258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9259
----- ------------ --------------- ----- ------------ ---------------
9260
14 0.997498 1 Na d -2
9262
Vector 37 Occ=0.000000D+00 E= 4.191278D-01 Symmetry=b1
9263
MO Center= -5.3D-15, 2.2D-15, -1.8D+00, r^2= 3.1D+00
9264
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9265
----- ------------ --------------- ----- ------------ ---------------
9266
17 0.962645 1 Na d 1 53 -0.251117 4 C px
9269
Vector 38 Occ=0.000000D+00 E= 4.221321D-01 Symmetry=a1
9270
MO Center= 5.7D-15, -8.7D-15, -1.6D+00, r^2= 4.2D+00
9271
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9272
----- ------------ --------------- ----- ------------ ---------------
9273
18 0.922004 1 Na d 2 55 0.773846 4 C pz
9274
69 0.704357 5 C pz 66 -0.574050 5 C s
9275
24 0.344049 2 O s 38 0.344049 3 O s
9276
51 0.260735 4 C pz 26 0.256250 2 O py
9277
40 -0.256250 3 O py 16 0.236346 1 Na d 0
9279
Vector 39 Occ=0.000000D+00 E= 5.402698D-01 Symmetry=b2
9280
MO Center= -1.1D-17, -1.9D-14, -1.5D+00, r^2= 4.3D+00
9281
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9282
----- ------------ --------------- ----- ------------ ---------------
9283
15 1.157859 1 Na d -1 54 -1.056292 4 C py
9284
8 0.415023 1 Na py 27 -0.413313 2 O pz
9285
41 0.413313 3 O pz 24 -0.285809 2 O s
9286
38 0.285809 3 O s 23 -0.247681 2 O pz
9287
37 0.247681 3 O pz 76 0.244228 6 H s
9290
alpha - beta orbital overlaps
9291
-----------------------------
9294
alpha 1 2 3 4 5 6 7 8 9 10
9295
beta 1 2 3 4 5 6 7 8 9 10
9296
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
9299
alpha 11 12 13 14 15 16 17 18 19 20
9300
beta 11 12 13 14 15 16 17 18 19 20
9301
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
9304
alpha 21 22 23 24 25 26 27 28 29 30
9305
beta 21 22 23 24 25 26 27 28 29 30
9306
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
9309
alpha 31 32 33 34 35 36 37 38 39 40
9310
beta 31 32 33 34 35 36 37 38 39 41
9311
overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962
9314
alpha 41 42 43 44 45 46 47 48 49 50
9315
beta 40 42 43 44 45 46 47 49 48 50
9316
overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.967 1.000 0.969
9319
alpha 51 52 53 54 55 56 57 58 59 60
9320
beta 51 52 53 54 55 56 57 58 59 60
9321
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991
9324
alpha 61 62 63 64 65 66 67 68 69 70
9325
beta 61 62 63 64 65 66 67 68 69 70
9326
overlap 0.991 1.000 1.000 0.998 1.000 0.997 1.000 0.987 0.997 1.000
9329
alpha 71 72 73 74 75 76 77 78
9330
beta 71 72 73 74 75 76 77 78
9331
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
9333
--------------------------
9334
Expectation value of S2:
9335
--------------------------
9336
<S2> = 0.7546 (Exact = 0.7500)
9341
x = 0.00000000 y = 0.00000000 z = -0.20282746
9343
moments of inertia (a.u.)
9345
723.081201953331 0.000000000000 0.000000000000
9346
0.000000000000 571.593034642050 0.000000000000
9347
0.000000000000 0.000000000000 151.488167311281
9349
Multipole analysis of the density
9350
---------------------------------
9352
L x y z total alpha beta nuclear
9353
- - - - ----- ----- ---- -------
9354
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
9356
1 1 0 0 0.000000 0.000000 0.000000 0.000000
9357
1 0 1 0 0.000000 0.000000 0.000000 0.000000
9358
1 0 0 1 -2.507866 -2.199655 1.131167 -1.439378
9360
2 2 0 0 -20.401456 -11.225730 -9.175726 0.000000
9361
2 1 1 0 0.000000 0.000000 0.000000 0.000000
9362
2 1 0 1 0.000000 0.000000 0.000000 0.000000
9363
2 0 2 0 -26.390128 -53.214215 -52.041354 78.865442
9364
2 0 1 1 0.000000 0.000000 0.000000 0.000000
9365
2 0 0 2 -4.661105 -161.478128 -147.876168 304.693191
9368
Parallel integral file used 32 records with 0 large values
9371
step= 1.00 grad=-4.9D-06 hess= 1.7D-06 energy= -390.212408 mode=accept
9372
new step= 1.00 predicted energy= -390.212408
9379
Geometry "geometry" -> "geometry"
9380
---------------------------------
9382
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
9384
No. Tag Charge X Y Z
9385
---- ---------------- ---------- -------------- -------------- --------------
9386
1 na 11.0000 0.00000000 0.00000000 -1.99639267
9387
2 o 8.0000 0.00000000 -1.12737779 -0.00192022
9388
3 o 8.0000 0.00000000 1.12737779 -0.00192022
9389
4 c 6.0000 0.00000000 0.00000000 0.59912355
9390
5 c 6.0000 0.00000000 0.00000000 2.06661265
9391
6 h 1.0000 0.00000000 -0.93511635 2.61746969
9392
7 h 1.0000 0.00000000 0.93511635 2.61746969
9403
Effective nuclear repulsion energy (a.u.) 169.2583001110
9405
Nuclear Dipole moment (a.u.)
9406
----------------------------
9408
---------------- ---------------- ----------------
9409
0.0000000000 0.0000000000 -1.4393781726
9411
Symmetry information
9412
--------------------
9417
No. of unique centers 5
9419
Symmetry unique atoms
9432
dielectric constant -eps- = 78.40
9433
charge screening approach = 1
9434
screen = (eps-1)/(eps ) = 0.98724
9435
-lineq- algorithm = 1
9437
-bem- high level = 3
9438
-bem- from -octahedral-
9439
solvent radius (ang.) = 0.500
9450
solvent accessible surface
9451
--------------------------
9453
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
9454
1 0.00000000 0.00000000 -3.77263510 1.755
9455
2 0.00000000 -2.13043511 -0.00362868 1.720
9456
3 0.00000000 2.13043511 -0.00362868 1.720
9457
4 0.00000000 0.00000000 1.13217934 2.000
9458
5 0.00000000 0.00000000 3.90533164 2.000
9459
6 0.00000000 -1.76711367 4.94630049 1.300
9460
7 0.00000000 1.76711367 4.94630049 1.300
9461
number of segments per atom = 32
9462
number of points per atom = 128
9464
----------------------
9472
number of -cosmo- surface points = 104
9473
molecular surface = 92.898 angstrom**2
9474
molecular volume = 54.975 angstrom**3
9475
G(cav/disp) = 1.324 kcal/mol
9476
...... end of -cosmo- initialization ......
9480
The DFT is already converged
9482
Total DFT energy = -390.212407660150
9486
NWChem DFT Gradient Module
9487
--------------------------
9492
wavefunction = open shell
9497
DFT ENERGY GRADIENTS
9499
atom coordinates gradient
9501
1 na 0.000000 0.000000 -3.772635 0.000000 0.000000 0.000015
9502
2 o 0.000000 -2.130435 -0.003629 0.000000 0.000031 -0.000012
9503
3 o 0.000000 2.130435 -0.003629 0.000000 -0.000031 -0.000012
9504
4 c 0.000000 0.000000 1.132179 0.000000 0.000000 0.000465
9505
5 c 0.000000 0.000000 3.905332 0.000000 0.000000 -0.000632
9506
6 h 0.000000 -1.767114 4.946300 0.000000 0.000050 0.000088
9507
7 h 0.000000 1.767114 4.946300 0.000000 -0.000050 0.000088
9509
----------------------------------------
9510
| Time | 1-e(secs) | 2-e(secs) |
9511
----------------------------------------
9512
| CPU | 0.11 | 2.35 |
9513
----------------------------------------
9514
| WALL | 0.12 | 2.36 |
9515
----------------------------------------
9517
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
9518
---- ---------------- -------- -------- -------- -------- -------- --------
9519
@ 5 -390.21240766 -3.2D-06 0.00046 0.00007 0.00122 0.00447 90.4
9527
Units are Angstrom for bonds and degrees for angles
9529
Type Name I J K L M Value Gradient
9530
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
9531
1 Stretch 1 2 2.29105 -0.00001
9532
2 Stretch 1 3 2.29105 -0.00001
9533
3 Stretch 1 4 2.59552 -0.00001
9534
4 Stretch 2 4 1.27759 -0.00001
9535
5 Stretch 3 4 1.27759 -0.00001
9536
6 Stretch 4 5 1.46749 -0.00046
9537
7 Stretch 5 6 1.08530 0.00000
9538
8 Stretch 5 7 1.08530 0.00000
9539
9 Bend 1 2 4 88.58625 0.00001
9540
10 Bend 1 3 4 88.58625 0.00001
9541
11 Bend 1 4 2 61.93639 0.00000
9542
12 Bend 1 4 3 61.93639 0.00000
9543
13 Bend 2 1 3 58.95471 -0.00001
9544
14 Bend 2 1 4 29.47735 0.00000
9545
15 Bend 2 4 3 123.87278 -0.00001
9546
16 Bend 2 4 5 118.06361 0.00000
9547
17 Bend 3 1 4 29.47735 0.00000
9548
18 Bend 3 4 5 118.06361 0.00000
9549
19 Bend 4 5 6 120.50143 0.00004
9550
20 Bend 4 5 7 120.50143 0.00004
9551
21 Bend 6 5 7 118.99714 -0.00007
9552
22 Torsion 1 2 4 3 0.00000 0.00000
9553
23 Torsion 1 2 4 5 180.00000 0.00000
9554
24 Torsion 1 3 4 2 0.00000 0.00000
9555
25 Torsion 1 3 4 5 180.00000 0.00000
9556
26 Torsion 2 1 3 4 0.00000 0.00000
9557
27 Torsion 2 1 4 3 180.00000 0.00000
9558
28 Torsion 2 1 5 6 0.00000 0.00000
9559
29 Torsion 2 1 5 7 180.00000 0.00000
9560
30 Torsion 2 4 1 3 180.00000 0.00000
9561
31 Torsion 2 4 5 6 0.00000 0.00000
9562
32 Torsion 2 4 5 7 180.00000 0.00000
9563
33 Torsion 3 1 2 4 0.00000 0.00000
9564
34 Torsion 3 1 5 6 180.00000 0.00000
9565
35 Torsion 3 1 5 7 0.00000 0.00000
9566
36 Torsion 3 4 5 6 180.00000 0.00000
9567
37 Torsion 3 4 5 7 0.00000 0.00000
9568
38 Torsion 1 4 6 5 180.00000 0.00000
9569
39 Torsion 1 4 7 5 180.00000 0.00000
9580
dielectric constant -eps- = 78.40
9581
charge screening approach = 1
9582
screen = (eps-1)/(eps ) = 0.98724
9583
-lineq- algorithm = 1
9585
-bem- high level = 3
9586
-bem- from -octahedral-
9587
solvent radius (ang.) = 0.500
9598
solvent accessible surface
9599
--------------------------
9601
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
9602
1 0.00000000 0.00000000 -3.77357600 1.755
9603
2 0.00000000 -2.13044023 -0.00366645 1.720
9604
3 0.00000000 2.13044023 -0.00366645 1.720
9605
4 0.00000000 0.00000000 1.13198029 2.000
9606
5 0.00000000 0.00000000 3.90660283 2.000
9607
6 0.00000000 -1.76782602 4.94627264 1.300
9608
7 0.00000000 1.76782602 4.94627264 1.300
9609
number of segments per atom = 32
9610
number of points per atom = 128
9612
----------------------
9620
number of -cosmo- surface points = 104
9621
molecular surface = 92.898 angstrom**2
9622
molecular volume = 54.975 angstrom**3
9623
G(cav/disp) = 1.324 kcal/mol
9624
...... end of -cosmo- initialization ......
9627
Caching 1-el integrals
9631
SCF calculation type: DFT
9632
Wavefunction type: spin polarized.
9634
No. of electrons : 41
9635
Alpha electrons : 21
9638
Spin multiplicity: 2
9639
Use of symmetry is: on ; symmetry adaption is: on
9640
Maximum number of iterations: 30
9641
AO basis - number of functions: 78
9642
number of shells: 36
9643
Convergence on energy requested: 1.00D-06
9644
Convergence on density requested: 1.00D-05
9645
Convergence on gradient requested: 5.00D-04
9649
B3LYP Method XC Potential
9650
Hartree-Fock (Exact) Exchange 0.200
9651
Slater Exchange Functional 0.800 local
9652
Becke 1988 Exchange Functional 0.720 non-local
9653
Lee-Yang-Parr Correlation Functional 0.810
9654
VWN I RPA Correlation Functional 0.190 local
9658
Grid used for XC integration: medium
9659
Radial quadrature: Mura-Knowles
9660
Angular quadrature: Lebedev.
9661
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9662
--- ---------- --------- --------- ---------
9668
Number of quadrature shells: 280
9669
Spatial weights used: Erf1
9671
Convergence Information
9672
-----------------------
9673
Convergence aids based upon iterative change in
9674
total energy or number of iterations.
9675
Levelshifting, if invoked, occurs when the
9676
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9677
DIIS, if invoked, will attempt to extrapolate
9678
using up to (NFOCK): 10 stored Fock matrices.
9680
Damping( 0%) Levelshifting(0.5) DIIS
9681
--------------- ------------------- ---------------
9682
dE on: start ASAP start
9683
dE off: 2 iters 30 iters 30 iters
9686
Screening Tolerance Information
9687
-------------------------------
9688
Density screening/tol_rho: 1.00D-10
9689
AO Gaussian exp screening on grid/accAOfunc: 14
9690
CD Gaussian exp screening on grid/accCDfunc: 20
9691
XC Gaussian exp screening on grid/accXCfunc: 20
9692
Schwarz screening/accCoul: 1.00D-08
9695
Loading old vectors from job with title :
9700
Symmetry analysis of molecular orbitals - initial alpha
9701
-------------------------------------------------------
9703
Numbering of irreducible representations:
9709
1 a1 2 b2 3 a1 4 a1 5 a1
9710
6 a1 7 b1 8 a1 9 b2 10 a1
9711
11 b2 12 a1 13 a1 14 b2 15 a1
9712
16 b1 17 b2 18 a1 19 a2 20 b2
9713
21 b1 22 a1 23 b1 24 b2 25 a1
9714
26 b1 27 a1 28 a1 29 b2 30 b1
9718
Symmetry analysis of molecular orbitals - initial beta
9719
------------------------------------------------------
9721
Numbering of irreducible representations:
9727
1 a1 2 b2 3 a1 4 a1 5 a1
9728
6 a1 7 b1 8 a1 9 b2 10 a1
9729
11 b2 12 a1 13 a1 14 b2 15 a1
9730
16 b1 17 b2 18 a1 19 a2 20 b2
9731
21 b1 22 a1 23 b1 24 b2 25 a1
9732
26 b1 27 a1 28 a1 29 b2 30 b1
9735
Time after variat. SCF: 76.1
9736
Time prior to 1st pass: 76.1
9738
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0
9739
Record size in doubles = 65536 No. of integs per rec = 43688
9740
Max. records in memory = 14 Max. records in file = 2207
9741
No. of bits per label = 8 No. of bits per value = 64
9744
#quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0%
9747
File balance: exchanges= 0 moved= 0 time= 0.0
9750
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0
9751
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9752
Max. records in memory = 12 Max. recs in file = 11774
9755
Memory utilization after 1st SCF pass:
9756
Heap Space remaining (MW): 12.04 12037244
9757
Stack Space remaining (MW): 13.11 13106339
9759
convergence iter energy DeltaE RMS-Dens Diis-err time
9760
---------------- ----- ----------------- --------- --------- --------- ------
9762
d= 0,ls=0.0,diis 1 -390.1651043252 -5.59D+02 1.77D-03 2.63D-03 77.1
9764
d= 0,ls=0.0,diis 2 -390.1678722747 -2.77D-03 4.57D-04 1.21D-03 77.5
9766
d= 0,ls=0.0,diis 3 -390.1683104451 -4.38D-04 1.39D-04 2.30D-04 77.8
9768
d= 0,ls=0.0,diis 4 -390.1683825325 -7.21D-05 4.77D-05 4.99D-05 78.2
9770
d= 0,ls=0.0,diis 5 -390.1684010052 -1.85D-05 1.34D-05 1.90D-06 78.5
9773
d= 0,ls=0.0,diis 6 -390.1684019149 -9.10D-07 2.04D-06 1.39D-08 78.9
9775
d= 0,ls=0.0,diis 7 -390.1684019273 -1.24D-08 1.02D-06 2.95D-09 79.3
9778
Memory utilization after 1st SCF pass:
9779
Heap Space remaining (MW): 12.04 12037244
9780
Stack Space remaining (MW): 13.11 13106339
9782
convergence iter energy DeltaE RMS-Dens Diis-err time
9783
---------------- ----- ----------------- --------- --------- --------- ------
9784
COSMO solvation phase
9785
d= 0,ls=0.0,diis 1 -390.2088843838 -4.05D-02 1.55D-03 2.38D-03 79.8
9787
d= 0,ls=0.0,diis 2 -390.2120632431 -3.18D-03 3.68D-04 8.27D-04 80.3
9789
d= 0,ls=0.0,diis 3 -390.2122839438 -2.21D-04 1.41D-04 3.22D-04 80.8
9791
d= 0,ls=0.0,diis 4 -390.2123914689 -1.08D-04 4.48D-05 4.02D-05 81.3
9793
d= 0,ls=0.0,diis 5 -390.2124076795 -1.62D-05 9.90D-06 1.08D-06 81.8
9795
d= 0,ls=0.0,diis 6 -390.2124081846 -5.05D-07 1.41D-06 1.65D-08 82.3
9799
Total DFT energy = -390.212408184551
9800
One electron energy = -877.875901416402
9801
Coulomb energy = 361.463172675115
9802
Exchange-Corr. energy = -43.338121242602
9803
Nuclear repulsion energy = 169.234329380326
9805
Numeric. integr. density = 40.999998672700
9807
Total iterative time = 6.1s
9810
COSMO solvation results
9811
-----------------------
9813
gas phase energy = -390.1684019273
9814
sol phase energy = -390.2124081846
9815
(electrostatic) solvation energy = 0.0440062573 ( 27.61 kcal/mol)
9817
Occupations of the irreducible representations
9818
----------------------------------------------
9821
-------- -------- --------
9828
DFT Final Alpha Molecular Orbital Analysis
9829
------------------------------------------
9831
Vector 6 Occ=1.000000D+00 E=-2.180949D+00 Symmetry=a1
9832
MO Center= -2.6D-17, 2.9D-18, -2.0D+00, r^2= 2.1D-01
9833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9834
----- ------------ --------------- ----- ------------ ---------------
9835
2 1.026776 1 Na s 1 -0.246126 1 Na s
9837
Vector 7 Occ=1.000000D+00 E=-1.113787D+00 Symmetry=b1
9838
MO Center= 9.3D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01
9839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9840
----- ------------ --------------- ----- ------------ ---------------
9843
Vector 8 Occ=1.000000D+00 E=-1.113654D+00 Symmetry=a1
9844
MO Center= -9.2D-15, -4.9D-16, -2.0D+00, r^2= 3.3D-01
9845
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9846
----- ------------ --------------- ----- ------------ ---------------
9849
Vector 9 Occ=1.000000D+00 E=-1.112679D+00 Symmetry=b2
9850
MO Center= -7.4D-18, 7.1D-16, -2.0D+00, r^2= 2.4D-01
9851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9852
----- ------------ --------------- ----- ------------ ---------------
9855
Vector 10 Occ=1.000000D+00 E=-1.021142D+00 Symmetry=a1
9856
MO Center= -2.4D-18, 2.3D-14, 1.5D-01, r^2= 1.2D+00
9857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9858
----- ------------ --------------- ----- ------------ ---------------
9859
20 0.280338 2 O s 34 0.280338 3 O s
9860
24 0.273456 2 O s 38 0.273456 3 O s
9861
48 0.256067 4 C s 5 -0.151673 1 Na pz
9863
Vector 11 Occ=1.000000D+00 E=-9.304613D-01 Symmetry=b2
9864
MO Center= -3.3D-16, -2.4D-14, 1.5D-01, r^2= 1.4D+00
9865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9866
----- ------------ --------------- ----- ------------ ---------------
9867
24 0.336678 2 O s 38 -0.336678 3 O s
9868
20 0.331608 2 O s 34 -0.331608 3 O s
9869
50 -0.256237 4 C py 19 -0.151842 2 O s
9872
Vector 12 Occ=1.000000D+00 E=-7.123377D-01 Symmetry=a1
9873
MO Center= -1.5D-16, -1.6D-15, 1.7D+00, r^2= 1.3D+00
9874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9875
----- ------------ --------------- ----- ------------ ---------------
9876
62 0.376810 5 C s 66 0.373537 5 C s
9877
51 0.213164 4 C pz 61 -0.191760 5 C s
9879
Vector 13 Occ=1.000000D+00 E=-5.079529D-01 Symmetry=a1
9880
MO Center= -1.0D-16, 4.7D-15, 1.2D+00, r^2= 2.7D+00
9881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9882
----- ------------ --------------- ----- ------------ ---------------
9883
65 0.312775 5 C pz 48 -0.269686 4 C s
9884
52 -0.238102 4 C s 24 0.219451 2 O s
9887
Vector 14 Occ=1.000000D+00 E=-4.417103D-01 Symmetry=b2
9888
MO Center= -1.4D-16, 7.8D-15, 1.5D+00, r^2= 2.7D+00
9889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9890
----- ------------ --------------- ----- ------------ ---------------
9891
64 0.378041 5 C py 50 0.212653 4 C py
9892
75 -0.182929 6 H s 77 0.182929 7 H s
9893
68 0.172815 5 C py 23 -0.163562 2 O pz
9894
37 0.163562 3 O pz 24 0.161707 2 O s
9897
Vector 15 Occ=1.000000D+00 E=-4.314257D-01 Symmetry=a1
9898
MO Center= -1.9D-16, -3.8D-15, 5.2D-01, r^2= 2.4D+00
9899
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9900
----- ------------ --------------- ----- ------------ ---------------
9901
51 0.341979 4 C pz 22 -0.304219 2 O py
9902
36 0.304219 3 O py 65 -0.234329 5 C pz
9903
24 0.205881 2 O s 38 0.205881 3 O s
9904
26 -0.176714 2 O py 40 0.176714 3 O py
9906
Vector 16 Occ=1.000000D+00 E=-4.028822D-01 Symmetry=b1
9907
MO Center= 2.5D-16, -1.6D-16, 4.2D-01, r^2= 1.7D+00
9908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9909
----- ------------ --------------- ----- ------------ ---------------
9910
49 0.365731 4 C px 21 0.302900 2 O px
9911
35 0.302900 3 O px 53 0.188435 4 C px
9912
25 0.186857 2 O px 39 0.186857 3 O px
9915
Vector 17 Occ=1.000000D+00 E=-3.847292D-01 Symmetry=b2
9916
MO Center= -2.1D-16, -5.0D-15, 8.0D-01, r^2= 3.1D+00
9917
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9918
----- ------------ --------------- ----- ------------ ---------------
9919
50 0.299310 4 C py 64 -0.267366 5 C py
9920
22 -0.255791 2 O py 36 -0.255791 3 O py
9921
23 -0.193664 2 O pz 37 0.193664 3 O pz
9922
75 0.154447 6 H s 77 -0.154447 7 H s
9923
26 -0.153510 2 O py 40 -0.153510 3 O py
9925
Vector 18 Occ=1.000000D+00 E=-2.617245D-01 Symmetry=a1
9926
MO Center= -1.6D-17, 2.0D-14, 2.2D-01, r^2= 2.3D+00
9927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9928
----- ------------ --------------- ----- ------------ ---------------
9929
23 0.403668 2 O pz 37 0.403668 3 O pz
9930
27 0.281151 2 O pz 41 0.281151 3 O pz
9931
65 0.239696 5 C pz 66 -0.234231 5 C s
9934
Vector 19 Occ=1.000000D+00 E=-2.593729D-01 Symmetry=a2
9935
MO Center= 5.9D-16, 1.6D-14, 9.7D-03, r^2= 1.8D+00
9936
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9937
----- ------------ --------------- ----- ------------ ---------------
9938
21 0.456712 2 O px 35 -0.456712 3 O px
9939
25 0.356605 2 O px 39 -0.356605 3 O px
9941
Vector 20 Occ=1.000000D+00 E=-2.384794D-01 Symmetry=b2
9942
MO Center= -5.4D-17, -2.2D-14, 9.3D-02, r^2= 2.1D+00
9943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9944
----- ------------ --------------- ----- ------------ ---------------
9945
23 -0.336983 2 O pz 37 0.336983 3 O pz
9946
22 0.320394 2 O py 36 0.320394 3 O py
9947
26 0.258174 2 O py 40 0.258174 3 O py
9948
27 -0.228466 2 O pz 41 0.228466 3 O pz
9950
Vector 21 Occ=1.000000D+00 E=-2.281390D-01 Symmetry=b1
9951
MO Center= 1.3D-17, -1.7D-14, 1.6D+00, r^2= 1.9D+00
9952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9953
----- ------------ --------------- ----- ------------ ---------------
9954
63 0.549802 5 C px 67 0.470321 5 C px
9955
21 -0.208247 2 O px 35 -0.208247 3 O px
9956
25 -0.155673 2 O px 39 -0.155673 3 O px
9958
Vector 22 Occ=0.000000D+00 E=-2.486550D-03 Symmetry=a1
9959
MO Center= -2.0D-16, -1.7D-16, -2.3D+00, r^2= 8.9D+00
9960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9961
----- ------------ --------------- ----- ------------ ---------------
9962
10 1.128491 1 Na s 2 -0.198796 1 Na s
9965
Vector 23 Occ=0.000000D+00 E= 3.026450D-02 Symmetry=b1
9966
MO Center= -8.9D-15, 5.0D-16, -2.0D+00, r^2= 1.4D+01
9967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9968
----- ------------ --------------- ----- ------------ ---------------
9971
Vector 24 Occ=0.000000D+00 E= 3.130589D-02 Symmetry=b2
9972
MO Center= -1.4D-16, 5.5D-17, -2.1D+00, r^2= 1.5D+01
9973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9974
----- ------------ --------------- ----- ------------ ---------------
9977
Vector 25 Occ=0.000000D+00 E= 3.765000D-02 Symmetry=a1
9978
MO Center= 9.1D-15, -1.2D-15, -1.6D+00, r^2= 1.6D+01
9979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9980
----- ------------ --------------- ----- ------------ ---------------
9981
13 1.226284 1 Na pz 10 0.470444 1 Na s
9982
6 -0.348747 1 Na s 66 -0.252230 5 C s
9983
9 -0.233063 1 Na pz 24 -0.179907 2 O s
9986
Vector 26 Occ=0.000000D+00 E= 8.637418D-02 Symmetry=b1
9987
MO Center= 4.5D-16, 6.2D-16, 5.4D-01, r^2= 2.6D+00
9988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9989
----- ------------ --------------- ----- ------------ ---------------
9990
53 0.636575 4 C px 49 0.576521 4 C px
9991
67 -0.356129 5 C px 25 -0.342311 2 O px
9992
39 -0.342311 3 O px 21 -0.298928 2 O px
9993
35 -0.298928 3 O px 11 0.244487 1 Na px
9994
63 -0.229966 5 C px 7 -0.154134 1 Na px
9996
Vector 27 Occ=0.000000D+00 E= 1.337801D-01 Symmetry=a1
9997
MO Center= 4.8D-15, 4.3D-15, -3.0D+00, r^2= 9.6D+00
9998
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9999
----- ------------ --------------- ----- ------------ ---------------
10000
6 1.980253 1 Na s 10 -1.709824 1 Na s
10001
9 -0.426197 1 Na pz 13 0.365666 1 Na pz
10003
Vector 28 Occ=0.000000D+00 E= 1.534442D-01 Symmetry=a1
10004
MO Center= 8.6D-17, -5.1D-14, 2.4D+00, r^2= 4.6D+00
10005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10006
----- ------------ --------------- ----- ------------ ---------------
10007
66 1.824571 5 C s 76 -1.408514 6 H s
10008
78 -1.408514 7 H s 69 0.690509 5 C pz
10009
10 0.372263 1 Na s 13 0.250144 1 Na pz
10010
65 0.246552 5 C pz 6 -0.220052 1 Na s
10013
Vector 29 Occ=0.000000D+00 E= 1.706419D-01 Symmetry=b2
10014
MO Center= 2.4D-18, 2.9D-14, 8.4D-01, r^2= 9.7D+00
10015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10016
----- ------------ --------------- ----- ------------ ---------------
10017
76 1.249206 6 H s 78 -1.249206 7 H s
10018
68 1.138474 5 C py 8 0.877823 1 Na py
10019
12 -0.500425 1 Na py 64 0.326779 5 C py
10020
54 -0.152490 4 C py
10022
Vector 30 Occ=0.000000D+00 E= 1.780902D-01 Symmetry=b1
10023
MO Center= -7.0D-15, 7.2D-16, -2.0D+00, r^2= 7.8D+00
10024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10025
----- ------------ --------------- ----- ------------ ---------------
10026
7 1.380690 1 Na px 11 -0.864381 1 Na px
10027
3 -0.222482 1 Na px
10029
Vector 31 Occ=0.000000D+00 E= 2.017376D-01 Symmetry=b2
10030
MO Center= -3.2D-16, 1.8D-14, -3.9D-01, r^2= 1.1D+01
10031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10032
----- ------------ --------------- ----- ------------ ---------------
10033
8 1.145360 1 Na py 76 -1.057350 6 H s
10034
78 1.057350 7 H s 68 -0.937685 5 C py
10035
12 -0.688361 1 Na py 64 -0.281148 5 C py
10036
4 -0.173024 1 Na py 54 0.173538 4 C py
10037
24 0.161268 2 O s 38 -0.161268 3 O s
10039
Vector 32 Occ=0.000000D+00 E= 2.345755D-01 Symmetry=a1
10040
MO Center= 1.5D-15, -9.4D-15, -1.1D+00, r^2= 8.1D+00
10041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10042
----- ------------ --------------- ----- ------------ ---------------
10043
9 1.496670 1 Na pz 52 1.219159 4 C s
10044
66 -1.178179 5 C s 6 0.901915 1 Na s
10045
69 0.860591 5 C pz 55 0.841331 4 C pz
10046
13 -0.739438 1 Na pz 10 -0.512696 1 Na s
10047
24 -0.325928 2 O s 38 -0.325928 3 O s
10049
Vector 33 Occ=0.000000D+00 E= 2.832763D-01 Symmetry=a1
10050
MO Center= -6.6D-16, 1.1D-15, 1.0D+00, r^2= 5.1D+00
10051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10052
----- ------------ --------------- ----- ------------ ---------------
10053
52 2.950663 4 C s 69 1.952015 5 C pz
10054
66 -1.557121 5 C s 55 1.172067 4 C pz
10055
9 -0.624462 1 Na pz 6 -0.364801 1 Na s
10056
76 -0.362861 6 H s 78 -0.362861 7 H s
10057
27 -0.353372 2 O pz 41 -0.353372 3 O pz
10059
Vector 34 Occ=0.000000D+00 E= 3.738388D-01 Symmetry=a1
10060
MO Center= 9.4D-17, -8.2D-14, -5.7D-02, r^2= 3.7D+00
10061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10062
----- ------------ --------------- ----- ------------ ---------------
10063
55 1.923465 4 C pz 52 -1.429368 4 C s
10064
24 1.029346 2 O s 38 1.029346 3 O s
10065
66 -1.021266 5 C s 69 0.987508 5 C pz
10066
26 0.761660 2 O py 40 -0.761660 3 O py
10067
51 0.415523 4 C pz 10 0.299818 1 Na s
10069
Vector 35 Occ=0.000000D+00 E= 3.865099D-01 Symmetry=b2
10070
MO Center= -1.7D-16, 9.6D-14, 6.0D-01, r^2= 4.7D+00
10071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10072
----- ------------ --------------- ----- ------------ ---------------
10073
54 2.597210 4 C py 24 1.563529 2 O s
10074
38 -1.563529 3 O s 68 -0.993221 5 C py
10075
76 -0.773966 6 H s 78 0.773966 7 H s
10076
26 0.498238 2 O py 40 0.498238 3 O py
10077
27 0.464000 2 O pz 41 -0.464000 3 O pz
10079
Vector 36 Occ=0.000000D+00 E= 4.146262D-01 Symmetry=a2
10080
MO Center= 7.6D-17, 1.6D-15, -2.0D+00, r^2= 2.8D+00
10081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10082
----- ------------ --------------- ----- ------------ ---------------
10083
14 0.996982 1 Na d -2
10085
Vector 37 Occ=0.000000D+00 E= 4.182658D-01 Symmetry=b1
10086
MO Center= -2.1D-15, 1.5D-15, -1.8D+00, r^2= 3.1D+00
10087
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10088
----- ------------ --------------- ----- ------------ ---------------
10089
17 0.962938 1 Na d 1 53 -0.245562 4 C px
10092
Vector 38 Occ=0.000000D+00 E= 4.217880D-01 Symmetry=a1
10093
MO Center= 2.6D-15, -6.4D-15, -1.6D+00, r^2= 4.1D+00
10094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10095
----- ------------ --------------- ----- ------------ ---------------
10096
18 0.923755 1 Na d 2 55 0.740257 4 C pz
10097
69 0.684641 5 C pz 66 -0.544153 5 C s
10098
24 0.334247 2 O s 38 0.334247 3 O s
10099
51 0.253690 4 C pz 26 0.249146 2 O py
10100
40 -0.249146 3 O py 16 0.238121 1 Na d 0
10102
Vector 39 Occ=0.000000D+00 E= 5.396754D-01 Symmetry=b2
10103
MO Center= 2.4D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00
10104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10105
----- ------------ --------------- ----- ------------ ---------------
10106
15 1.157099 1 Na d -1 54 -1.042975 4 C py
10107
8 0.412766 1 Na py 27 -0.409994 2 O pz
10108
41 0.409994 3 O pz 24 -0.280210 2 O s
10109
38 0.280210 3 O s 23 -0.246897 2 O pz
10110
37 0.246897 3 O pz 76 0.233362 6 H s
10113
DFT Final Beta Molecular Orbital Analysis
10114
-----------------------------------------
10116
Vector 6 Occ=1.000000D+00 E=-2.180950D+00 Symmetry=a1
10117
MO Center= 1.8D-18, -4.5D-19, -2.0D+00, r^2= 2.1D-01
10118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10119
----- ------------ --------------- ----- ------------ ---------------
10120
2 1.026776 1 Na s 1 -0.246126 1 Na s
10122
Vector 7 Occ=1.000000D+00 E=-1.113758D+00 Symmetry=b1
10123
MO Center= -8.2D-16, 7.6D-18, -2.0D+00, r^2= 2.4D-01
10124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10125
----- ------------ --------------- ----- ------------ ---------------
10128
Vector 8 Occ=1.000000D+00 E=-1.113597D+00 Symmetry=a1
10129
MO Center= 9.7D-16, -5.0D-19, -2.0D+00, r^2= 3.2D-01
10130
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10131
----- ------------ --------------- ----- ------------ ---------------
10134
Vector 9 Occ=1.000000D+00 E=-1.112682D+00 Symmetry=b2
10135
MO Center= -2.0D-17, 2.5D-16, -2.0D+00, r^2= 2.4D-01
10136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10137
----- ------------ --------------- ----- ------------ ---------------
10140
Vector 10 Occ=1.000000D+00 E=-1.017513D+00 Symmetry=a1
10141
MO Center= 1.0D-16, -9.9D-16, 1.5D-01, r^2= 1.2D+00
10142
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10143
----- ------------ --------------- ----- ------------ ---------------
10144
20 0.278715 2 O s 34 0.278715 3 O s
10145
24 0.272752 2 O s 38 0.272752 3 O s
10148
Vector 11 Occ=1.000000D+00 E=-9.257519D-01 Symmetry=b2
10149
MO Center= 2.4D-16, -1.4D-15, 1.5D-01, r^2= 1.4D+00
10150
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10151
----- ------------ --------------- ----- ------------ ---------------
10152
24 0.335194 2 O s 38 -0.335194 3 O s
10153
20 0.329802 2 O s 34 -0.329802 3 O s
10154
50 -0.259092 4 C py 19 -0.151376 2 O s
10157
Vector 12 Occ=1.000000D+00 E=-6.797890D-01 Symmetry=a1
10158
MO Center= 7.4D-17, -4.3D-16, 1.7D+00, r^2= 1.4D+00
10159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10160
----- ------------ --------------- ----- ------------ ---------------
10161
62 0.356193 5 C s 66 0.309065 5 C s
10162
51 0.229148 4 C pz 61 -0.182313 5 C s
10164
Vector 13 Occ=1.000000D+00 E=-4.998631D-01 Symmetry=a1
10165
MO Center= 2.4D-18, 1.7D-15, 1.2D+00, r^2= 2.8D+00
10166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10167
----- ------------ --------------- ----- ------------ ---------------
10168
65 -0.292397 5 C pz 48 0.270253 4 C s
10169
52 0.228812 4 C s 24 -0.224766 2 O s
10172
Vector 14 Occ=1.000000D+00 E=-4.348727D-01 Symmetry=b2
10173
MO Center= -4.7D-16, -7.3D-15, 1.3D+00, r^2= 2.8D+00
10174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10175
----- ------------ --------------- ----- ------------ ---------------
10176
64 0.351416 5 C py 50 0.228780 4 C py
10177
75 -0.181808 6 H s 77 0.181808 7 H s
10178
23 -0.174696 2 O pz 24 0.174635 2 O s
10179
37 0.174696 3 O pz 38 -0.174635 3 O s
10181
Vector 15 Occ=1.000000D+00 E=-4.275580D-01 Symmetry=a1
10182
MO Center= -1.9D-16, 9.7D-15, 5.8D-01, r^2= 2.4D+00
10183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10184
----- ------------ --------------- ----- ------------ ---------------
10185
51 0.348804 4 C pz 22 -0.298518 2 O py
10186
36 0.298518 3 O py 65 -0.235643 5 C pz
10187
24 0.200587 2 O s 38 0.200587 3 O s
10188
26 -0.174345 2 O py 40 0.174345 3 O py
10190
Vector 16 Occ=1.000000D+00 E=-3.886635D-01 Symmetry=b1
10191
MO Center= -1.5D-17, 3.4D-15, 3.1D-01, r^2= 1.6D+00
10192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10193
----- ------------ --------------- ----- ------------ ---------------
10194
49 0.383021 4 C px 21 0.309992 2 O px
10195
35 0.309992 3 O px 53 0.207633 4 C px
10196
25 0.194005 2 O px 39 0.194005 3 O px
10198
Vector 17 Occ=1.000000D+00 E=-3.809358D-01 Symmetry=b2
10199
MO Center= 5.3D-16, 8.3D-16, 9.3D-01, r^2= 3.2D+00
10200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10201
----- ------------ --------------- ----- ------------ ---------------
10202
50 0.287688 4 C py 64 -0.277697 5 C py
10203
22 -0.248242 2 O py 36 -0.248242 3 O py
10204
23 -0.182794 2 O pz 37 0.182794 3 O pz
10205
75 0.170465 6 H s 76 0.171159 6 H s
10206
77 -0.170465 7 H s 78 -0.171159 7 H s
10208
Vector 18 Occ=1.000000D+00 E=-2.562250D-01 Symmetry=a1
10209
MO Center= -1.9D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00
10210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10211
----- ------------ --------------- ----- ------------ ---------------
10212
23 0.403185 2 O pz 37 0.403185 3 O pz
10213
27 0.281039 2 O pz 41 0.281039 3 O pz
10214
65 0.235894 5 C pz 66 -0.222754 5 C s
10217
Vector 19 Occ=1.000000D+00 E=-2.436426D-01 Symmetry=a2
10218
MO Center= -5.1D-16, -3.0D-15, 1.0D-02, r^2= 1.9D+00
10219
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10220
----- ------------ --------------- ----- ------------ ---------------
10221
21 0.451759 2 O px 35 -0.451759 3 O px
10222
25 0.361620 2 O px 39 -0.361620 3 O px
10224
Vector 20 Occ=1.000000D+00 E=-2.362609D-01 Symmetry=b2
10225
MO Center= -1.5D-16, -1.4D-14, 9.6D-02, r^2= 2.1D+00
10226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10227
----- ------------ --------------- ----- ------------ ---------------
10228
23 -0.336058 2 O pz 37 0.336058 3 O pz
10229
22 0.319928 2 O py 36 0.319928 3 O py
10230
26 0.258485 2 O py 40 0.258485 3 O py
10231
27 -0.228559 2 O pz 41 0.228559 3 O pz
10233
Vector 21 Occ=0.000000D+00 E=-8.658589D-02 Symmetry=b1
10234
MO Center= 1.2D-16, -1.7D-15, 1.5D+00, r^2= 2.1D+00
10235
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10236
----- ------------ --------------- ----- ------------ ---------------
10237
67 0.491121 5 C px 63 0.452066 5 C px
10238
21 -0.215548 2 O px 35 -0.215548 3 O px
10239
25 -0.184503 2 O px 39 -0.184503 3 O px
10242
Vector 22 Occ=0.000000D+00 E=-2.163658D-03 Symmetry=a1
10243
MO Center= 9.6D-16, -9.8D-16, -2.4D+00, r^2= 8.9D+00
10244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10245
----- ------------ --------------- ----- ------------ ---------------
10246
10 1.128309 1 Na s 2 -0.198446 1 Na s
10249
Vector 23 Occ=0.000000D+00 E= 3.059037D-02 Symmetry=b1
10250
MO Center= -7.2D-15, 1.6D-16, -2.0D+00, r^2= 1.4D+01
10251
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10252
----- ------------ --------------- ----- ------------ ---------------
10253
11 1.030131 1 Na px
10255
Vector 24 Occ=0.000000D+00 E= 3.136883D-02 Symmetry=b2
10256
MO Center= -7.0D-17, -7.9D-15, -2.1D+00, r^2= 1.5D+01
10257
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10258
----- ------------ --------------- ----- ------------ ---------------
10259
12 1.086487 1 Na py
10261
Vector 25 Occ=0.000000D+00 E= 3.834581D-02 Symmetry=a1
10262
MO Center= 6.5D-15, 8.0D-15, -1.6D+00, r^2= 1.6D+01
10263
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10264
----- ------------ --------------- ----- ------------ ---------------
10265
13 1.230755 1 Na pz 10 0.484148 1 Na s
10266
6 -0.351674 1 Na s 66 -0.247747 5 C s
10267
9 -0.234014 1 Na pz 24 -0.182627 2 O s
10270
Vector 26 Occ=0.000000D+00 E= 1.092547D-01 Symmetry=b1
10271
MO Center= -9.3D-16, 1.3D-15, 7.6D-01, r^2= 2.7D+00
10272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10273
----- ------------ --------------- ----- ------------ ---------------
10274
53 0.625000 4 C px 49 0.560296 4 C px
10275
67 -0.484973 5 C px 25 -0.329524 2 O px
10276
39 -0.329524 3 O px 21 -0.276996 2 O px
10277
35 -0.276996 3 O px 63 -0.267991 5 C px
10278
11 0.212995 1 Na px
10280
Vector 27 Occ=0.000000D+00 E= 1.338585D-01 Symmetry=a1
10281
MO Center= -1.7D-15, 5.9D-15, -3.0D+00, r^2= 9.5D+00
10282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10283
----- ------------ --------------- ----- ------------ ---------------
10284
6 1.980654 1 Na s 10 -1.713880 1 Na s
10285
9 -0.431834 1 Na pz 13 0.363227 1 Na pz
10287
Vector 28 Occ=0.000000D+00 E= 1.647777D-01 Symmetry=a1
10288
MO Center= -2.9D-16, -9.1D-14, 2.4D+00, r^2= 4.6D+00
10289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10290
----- ------------ --------------- ----- ------------ ---------------
10291
66 1.735370 5 C s 76 -1.432068 6 H s
10292
78 -1.432068 7 H s 69 0.813031 5 C pz
10293
10 0.311182 1 Na s 65 0.261125 5 C pz
10294
13 0.208515 1 Na pz 62 0.174063 5 C s
10297
Vector 29 Occ=0.000000D+00 E= 1.733526D-01 Symmetry=b2
10298
MO Center= -3.6D-16, 7.4D-14, 4.6D-01, r^2= 1.0D+01
10299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10300
----- ------------ --------------- ----- ------------ ---------------
10301
76 1.167149 6 H s 78 -1.167149 7 H s
10302
68 1.073186 5 C py 8 0.966333 1 Na py
10303
12 -0.554473 1 Na py 64 0.303723 5 C py
10304
4 -0.151542 1 Na py
10306
Vector 30 Occ=0.000000D+00 E= 1.787665D-01 Symmetry=b1
10307
MO Center= 3.0D-15, 1.2D-15, -2.0D+00, r^2= 7.8D+00
10308
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10309
----- ------------ --------------- ----- ------------ ---------------
10310
7 1.381435 1 Na px 11 -0.864359 1 Na px
10311
3 -0.222485 1 Na px
10313
Vector 31 Occ=0.000000D+00 E= 2.040114D-01 Symmetry=b2
10314
MO Center= -6.4D-16, 1.6D-14, -2.6D-02, r^2= 1.1D+01
10315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10316
----- ------------ --------------- ----- ------------ ---------------
10317
76 -1.158465 6 H s 78 1.158465 7 H s
10318
8 1.071766 1 Na py 68 -1.036404 5 C py
10319
12 -0.645393 1 Na py 64 -0.305597 5 C py
10320
54 0.184808 4 C py 4 -0.161450 1 Na py
10321
24 0.154516 2 O s 38 -0.154516 3 O s
10323
Vector 32 Occ=0.000000D+00 E= 2.385502D-01 Symmetry=a1
10324
MO Center= -1.4D-15, -8.9D-15, -1.2D+00, r^2= 8.0D+00
10325
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10326
----- ------------ --------------- ----- ------------ ---------------
10327
9 1.534372 1 Na pz 66 -1.130025 5 C s
10328
52 0.978690 4 C s 6 0.944517 1 Na s
10329
13 -0.775524 1 Na pz 55 0.714857 4 C pz
10330
69 0.643631 5 C pz 10 -0.549528 1 Na s
10331
24 -0.313844 2 O s 38 -0.313844 3 O s
10333
Vector 33 Occ=0.000000D+00 E= 2.903070D-01 Symmetry=a1
10334
MO Center= 2.5D-16, -3.2D-16, 1.2D+00, r^2= 4.4D+00
10335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10336
----- ------------ --------------- ----- ------------ ---------------
10337
52 3.127515 4 C s 69 1.998416 5 C pz
10338
66 -1.730443 5 C s 55 1.205553 4 C pz
10339
9 -0.500884 1 Na pz 27 -0.351706 2 O pz
10340
41 -0.351706 3 O pz 24 -0.312111 2 O s
10341
38 -0.312111 3 O s 76 -0.288251 6 H s
10343
Vector 34 Occ=0.000000D+00 E= 3.746609D-01 Symmetry=a1
10344
MO Center= -2.7D-16, -1.2D-13, -4.4D-02, r^2= 3.8D+00
10345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10346
----- ------------ --------------- ----- ------------ ---------------
10347
55 1.957270 4 C pz 52 -1.348462 4 C s
10348
66 -1.072249 5 C s 69 1.029386 5 C pz
10349
24 1.019257 2 O s 38 1.019257 3 O s
10350
26 0.755388 2 O py 40 -0.755388 3 O py
10351
51 0.417088 4 C pz 10 0.293268 1 Na s
10353
Vector 35 Occ=0.000000D+00 E= 3.875328D-01 Symmetry=b2
10354
MO Center= 7.5D-17, 1.4D-13, 6.0D-01, r^2= 4.8D+00
10355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10356
----- ------------ --------------- ----- ------------ ---------------
10357
54 2.608030 4 C py 24 1.569970 2 O s
10358
38 -1.569970 3 O s 68 -1.019052 5 C py
10359
76 -0.791303 6 H s 78 0.791303 7 H s
10360
26 0.499110 2 O py 40 0.499110 3 O py
10361
27 0.463995 2 O pz 41 -0.463995 3 O pz
10363
Vector 36 Occ=0.000000D+00 E= 4.148768D-01 Symmetry=a2
10364
MO Center= 1.3D-15, 8.2D-16, -2.0D+00, r^2= 2.8D+00
10365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10366
----- ------------ --------------- ----- ------------ ---------------
10367
14 0.997485 1 Na d -2
10369
Vector 37 Occ=0.000000D+00 E= 4.191023D-01 Symmetry=b1
10370
MO Center= -1.5D-15, 2.3D-15, -1.8D+00, r^2= 3.1D+00
10371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10372
----- ------------ --------------- ----- ------------ ---------------
10373
17 0.962622 1 Na d 1 53 -0.251056 4 C px
10376
Vector 38 Occ=0.000000D+00 E= 4.221260D-01 Symmetry=a1
10377
MO Center= 2.4D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00
10378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10379
----- ------------ --------------- ----- ------------ ---------------
10380
18 0.921970 1 Na d 2 55 0.773312 4 C pz
10381
69 0.703000 5 C pz 66 -0.572661 5 C s
10382
24 0.344353 2 O s 38 0.344353 3 O s
10383
51 0.260833 4 C pz 26 0.256527 2 O py
10384
40 -0.256527 3 O py 16 0.236142 1 Na d 0
10386
Vector 39 Occ=0.000000D+00 E= 5.401867D-01 Symmetry=b2
10387
MO Center= -5.8D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00
10388
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10389
----- ------------ --------------- ----- ------------ ---------------
10390
15 1.157564 1 Na d -1 54 -1.056406 4 C py
10391
8 0.414556 1 Na py 27 -0.413112 2 O pz
10392
41 0.413112 3 O pz 24 -0.286297 2 O s
10393
38 0.286297 3 O s 23 -0.247683 2 O pz
10394
37 0.247683 3 O pz 76 0.243681 6 H s
10397
alpha - beta orbital overlaps
10398
-----------------------------
10401
alpha 1 2 3 4 5 6 7 8 9 10
10402
beta 1 2 3 4 5 6 7 8 9 10
10403
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
10406
alpha 11 12 13 14 15 16 17 18 19 20
10407
beta 11 12 13 14 15 16 17 18 19 20
10408
overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000
10411
alpha 21 22 23 24 25 26 27 28 29 30
10412
beta 21 22 23 24 25 26 27 28 29 30
10413
overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000
10416
alpha 31 32 33 34 35 36 37 38 39 40
10417
beta 31 32 33 34 35 36 37 38 39 41
10418
overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962
10421
alpha 41 42 43 44 45 46 47 48 49 50
10422
beta 40 42 43 44 45 46 47 49 48 50
10423
overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.967 1.000 0.969
10426
alpha 51 52 53 54 55 56 57 58 59 60
10427
beta 51 52 53 54 55 56 57 58 59 60
10428
overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991
10431
alpha 61 62 63 64 65 66 67 68 69 70
10432
beta 61 62 63 64 65 66 67 68 69 70
10433
overlap 0.991 1.000 1.000 0.998 1.000 0.997 1.000 0.987 0.997 1.000
10436
alpha 71 72 73 74 75 76 77 78
10437
beta 71 72 73 74 75 76 77 78
10438
overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000
10440
--------------------------
10441
Expectation value of S2:
10442
--------------------------
10443
<S2> = 0.7546 (Exact = 0.7500)
10448
x = 0.00000000 y = 0.00000000 z = -0.20295129
10450
moments of inertia (a.u.)
10452
723.359350100503 0.000000000000 0.000000000000
10453
0.000000000000 571.865408799815 0.000000000000
10454
0.000000000000 0.000000000000 151.493941300688
10456
Multipole analysis of the density
10457
---------------------------------
10459
L x y z total alpha beta nuclear
10460
- - - - ----- ----- ---- -------
10461
0 0 0 0 0.000000 -21.000000 -20.000000 41.000000
10463
1 1 0 0 0.000000 0.000000 0.000000 0.000000
10464
1 0 1 0 0.000000 0.000000 0.000000 0.000000
10465
1 0 0 1 -2.509543 -2.199582 1.133994 -1.443955
10467
2 2 0 0 -20.402345 -11.226529 -9.175816 0.000000
10468
2 1 1 0 0.000000 0.000000 0.000000 0.000000
10469
2 1 0 1 0.000000 0.000000 0.000000 0.000000
10470
2 0 2 0 -26.388208 -53.215039 -52.043996 78.870827
10471
2 0 1 1 0.000000 0.000000 0.000000 0.000000
10472
2 0 0 2 -4.659202 -161.552019 -147.934809 304.827626
10475
Parallel integral file used 31 records with 0 large values
10478
step= 1.00 grad=-9.8D-07 hess= 4.6D-07 energy= -390.212408 mode=accept
10479
new step= 1.00 predicted energy= -390.212408
10486
Geometry "geometry" -> "geometry"
10487
---------------------------------
10489
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
10491
No. Tag Charge X Y Z
10492
---- ---------------- ---------- -------------- -------------- --------------
10493
1 na 11.0000 0.00000000 0.00000000 -1.99689057
10494
2 o 8.0000 0.00000000 -1.12738050 -0.00194020
10495
3 o 8.0000 0.00000000 1.12738050 -0.00194020
10496
4 c 6.0000 0.00000000 0.00000000 0.59901822
10497
5 c 6.0000 0.00000000 0.00000000 2.06728534
10498
6 h 1.0000 0.00000000 -0.93549331 2.61745495
10499
7 h 1.0000 0.00000000 0.93549331 2.61745495
10510
Effective nuclear repulsion energy (a.u.) 169.2343293803
10512
Nuclear Dipole moment (a.u.)
10513
----------------------------
10515
---------------- ---------------- ----------------
10516
0.0000000000 0.0000000000 -1.4439552792
10518
Symmetry information
10519
--------------------
10524
No. of unique centers 5
10526
Symmetry unique atoms
10539
dielectric constant -eps- = 78.40
10540
charge screening approach = 1
10541
screen = (eps-1)/(eps ) = 0.98724
10542
-lineq- algorithm = 1
10543
-bem- low level = 2
10544
-bem- high level = 3
10545
-bem- from -octahedral-
10546
solvent radius (ang.) = 0.500
10557
solvent accessible surface
10558
--------------------------
10560
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
10561
1 0.00000000 0.00000000 -3.77357600 1.755
10562
2 0.00000000 -2.13044023 -0.00366645 1.720
10563
3 0.00000000 2.13044023 -0.00366645 1.720
10564
4 0.00000000 0.00000000 1.13198029 2.000
10565
5 0.00000000 0.00000000 3.90660283 2.000
10566
6 0.00000000 -1.76782602 4.94627264 1.300
10567
7 0.00000000 1.76782602 4.94627264 1.300
10568
number of segments per atom = 32
10569
number of points per atom = 128
10570
atom ( nspa, nppa )
10571
----------------------
10579
number of -cosmo- surface points = 104
10580
molecular surface = 92.898 angstrom**2
10581
molecular volume = 54.975 angstrom**3
10582
G(cav/disp) = 1.324 kcal/mol
10583
...... end of -cosmo- initialization ......
10587
The DFT is already converged
10589
Total DFT energy = -390.212408184551
10593
NWChem DFT Gradient Module
10594
--------------------------
10599
wavefunction = open shell
10604
DFT ENERGY GRADIENTS
10606
atom coordinates gradient
10608
1 na 0.000000 0.000000 -3.773576 0.000000 0.000000 -0.000025
10609
2 o 0.000000 -2.130440 -0.003666 0.000000 0.000001 -0.000021
10610
3 o 0.000000 2.130440 -0.003666 0.000000 -0.000001 -0.000021
10611
4 c 0.000000 0.000000 1.131980 0.000000 0.000000 0.000109
10612
5 c 0.000000 0.000000 3.906603 0.000000 0.000000 -0.000053
10613
6 h 0.000000 -1.767826 4.946273 0.000000 0.000005 0.000006
10614
7 h 0.000000 1.767826 4.946273 0.000000 -0.000005 0.000006
10616
----------------------------------------
10617
| Time | 1-e(secs) | 2-e(secs) |
10618
----------------------------------------
10619
| CPU | 0.12 | 2.34 |
10620
----------------------------------------
10621
| WALL | 0.12 | 2.35 |
10622
----------------------------------------
10624
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
10625
---- ---------------- -------- -------- -------- -------- -------- --------
10626
@ 6 -390.21240818 -5.2D-07 0.00004 0.00001 0.00041 0.00127 101.2
10634
Units are Angstrom for bonds and degrees for angles
10636
Type Name I J K L M Value Gradient
10637
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
10638
1 Stretch 1 2 2.29146 0.00001
10639
2 Stretch 1 3 2.29146 0.00001
10640
3 Stretch 1 4 2.59591 0.00002
10641
4 Stretch 2 4 1.27755 0.00001
10642
5 Stretch 3 4 1.27755 0.00001
10643
6 Stretch 4 5 1.46827 -0.00004
10644
7 Stretch 5 6 1.08528 0.00000
10645
8 Stretch 5 7 1.08528 0.00000
10646
9 Bend 1 2 4 88.58864 0.00001
10647
10 Bend 1 3 4 88.58864 0.00001
10648
11 Bend 1 4 2 61.93983 -0.00001
10649
12 Bend 1 4 3 61.93983 -0.00001
10650
13 Bend 2 1 3 58.94306 0.00000
10651
14 Bend 2 1 4 29.47153 0.00000
10652
15 Bend 2 4 3 123.87965 -0.00001
10653
16 Bend 2 4 5 118.06017 0.00001
10654
17 Bend 3 1 4 29.47153 0.00000
10655
18 Bend 3 4 5 118.06017 0.00001
10656
19 Bend 4 5 6 120.46006 0.00000
10657
20 Bend 4 5 7 120.46006 0.00000
10658
21 Bend 6 5 7 119.07988 -0.00001
10659
22 Torsion 1 2 4 3 0.00000 0.00000
10660
23 Torsion 1 2 4 5 180.00000 0.00000
10661
24 Torsion 1 3 4 2 0.00000 0.00000
10662
25 Torsion 1 3 4 5 180.00000 0.00000
10663
26 Torsion 2 1 3 4 0.00000 0.00000
10664
27 Torsion 2 1 4 3 180.00000 0.00000
10665
28 Torsion 2 1 5 6 0.00000 0.00000
10666
29 Torsion 2 1 5 7 180.00000 0.00000
10667
30 Torsion 2 4 1 3 180.00000 0.00000
10668
31 Torsion 2 4 5 6 0.00000 0.00000
10669
32 Torsion 2 4 5 7 180.00000 0.00000
10670
33 Torsion 3 1 2 4 0.00000 0.00000
10671
34 Torsion 3 1 5 6 180.00000 0.00000
10672
35 Torsion 3 1 5 7 0.00000 0.00000
10673
36 Torsion 3 4 5 6 180.00000 0.00000
10674
37 Torsion 3 4 5 7 0.00000 0.00000
10675
38 Torsion 1 4 6 5 180.00000 0.00000
10676
39 Torsion 1 4 7 5 180.00000 0.00000
10679
----------------------
10680
Optimization converged
10681
----------------------
10684
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
10685
---- ---------------- -------- -------- -------- -------- -------- --------
10686
@ 6 -390.21240818 -5.2D-07 0.00004 0.00001 0.00041 0.00127 101.2
10694
Units are Angstrom for bonds and degrees for angles
10696
Type Name I J K L M Value Gradient
10697
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
10698
1 Stretch 1 2 2.29146 0.00001
10699
2 Stretch 1 3 2.29146 0.00001
10700
3 Stretch 1 4 2.59591 0.00002
10701
4 Stretch 2 4 1.27755 0.00001
10702
5 Stretch 3 4 1.27755 0.00001
10703
6 Stretch 4 5 1.46827 -0.00004
10704
7 Stretch 5 6 1.08528 0.00000
10705
8 Stretch 5 7 1.08528 0.00000
10706
9 Bend 1 2 4 88.58864 0.00001
10707
10 Bend 1 3 4 88.58864 0.00001
10708
11 Bend 1 4 2 61.93983 -0.00001
10709
12 Bend 1 4 3 61.93983 -0.00001
10710
13 Bend 2 1 3 58.94306 0.00000
10711
14 Bend 2 1 4 29.47153 0.00000
10712
15 Bend 2 4 3 123.87965 -0.00001
10713
16 Bend 2 4 5 118.06017 0.00001
10714
17 Bend 3 1 4 29.47153 0.00000
10715
18 Bend 3 4 5 118.06017 0.00001
10716
19 Bend 4 5 6 120.46006 0.00000
10717
20 Bend 4 5 7 120.46006 0.00000
10718
21 Bend 6 5 7 119.07988 -0.00001
10719
22 Torsion 1 2 4 3 0.00000 0.00000
10720
23 Torsion 1 2 4 5 180.00000 0.00000
10721
24 Torsion 1 3 4 2 0.00000 0.00000
10722
25 Torsion 1 3 4 5 180.00000 0.00000
10723
26 Torsion 2 1 3 4 0.00000 0.00000
10724
27 Torsion 2 1 4 3 180.00000 0.00000
10725
28 Torsion 2 1 5 6 0.00000 0.00000
10726
29 Torsion 2 1 5 7 180.00000 0.00000
10727
30 Torsion 2 4 1 3 180.00000 0.00000
10728
31 Torsion 2 4 5 6 0.00000 0.00000
10729
32 Torsion 2 4 5 7 180.00000 0.00000
10730
33 Torsion 3 1 2 4 0.00000 0.00000
10731
34 Torsion 3 1 5 6 180.00000 0.00000
10732
35 Torsion 3 1 5 7 0.00000 0.00000
10733
36 Torsion 3 4 5 6 180.00000 0.00000
10734
37 Torsion 3 4 5 7 0.00000 0.00000
10735
38 Torsion 1 4 6 5 180.00000 0.00000
10736
39 Torsion 1 4 7 5 180.00000 0.00000
10740
Geometry "geometry" -> "geometry"
10741
---------------------------------
10743
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
10745
No. Tag Charge X Y Z
10746
---- ---------------- ---------- -------------- -------------- --------------
10747
1 na 11.0000 0.00000000 0.00000000 -1.99689057
10748
2 o 8.0000 0.00000000 -1.12738050 -0.00194020
10749
3 o 8.0000 0.00000000 1.12738050 -0.00194020
10750
4 c 6.0000 0.00000000 0.00000000 0.59901822
10751
5 c 6.0000 0.00000000 0.00000000 2.06728534
10752
6 h 1.0000 0.00000000 -0.93549331 2.61745495
10753
7 h 1.0000 0.00000000 0.93549331 2.61745495
10764
Effective nuclear repulsion energy (a.u.) 169.2343293803
10766
Nuclear Dipole moment (a.u.)
10767
----------------------------
10769
---------------- ---------------- ----------------
10770
0.0000000000 0.0000000000 -1.4439552792
10772
Symmetry information
10773
--------------------
10778
No. of unique centers 5
10780
Symmetry unique atoms
10785
Final and change from initial internal coordinates
10786
--------------------------------------------------
10793
Units are Angstrom for bonds and degrees for angles
10795
Type Name I J K L M Value Change
10796
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
10797
1 Stretch 1 2 2.29146 0.11147
10798
2 Stretch 1 3 2.29146 0.11147
10799
3 Stretch 1 4 2.59591 0.12934
10800
4 Stretch 2 4 1.27755 -0.00315
10801
5 Stretch 3 4 1.27755 -0.00315
10802
6 Stretch 4 5 1.46827 0.00273
10803
7 Stretch 5 6 1.08528 0.00104
10804
8 Stretch 5 7 1.08528 0.00104
10805
9 Bend 1 2 4 88.58864 1.75704
10806
10 Bend 1 3 4 88.58864 1.75704
10807
11 Bend 1 4 2 61.93983 -0.00157
10808
12 Bend 1 4 3 61.93983 -0.00157
10809
13 Bend 2 1 3 58.94306 -3.51094
10810
14 Bend 2 1 4 29.47153 -1.75547
10811
15 Bend 2 4 3 123.87965 -0.00314
10812
16 Bend 2 4 5 118.06017 0.00157
10813
17 Bend 3 1 4 29.47153 -1.75547
10814
18 Bend 3 4 5 118.06017 0.00157
10815
19 Bend 4 5 6 120.46006 0.46570
10816
20 Bend 4 5 7 120.46006 0.46570
10817
21 Bend 6 5 7 119.07988 -0.93140
10818
22 Torsion 1 2 4 3 0.00000 0.00000
10819
23 Torsion 1 2 4 5 180.00000 0.00000
10820
24 Torsion 1 3 4 2 0.00000 0.00000
10821
25 Torsion 1 3 4 5 180.00000 0.00000
10822
26 Torsion 2 1 3 4 0.00000 0.00000
10823
27 Torsion 2 1 4 3 180.00000 0.00000
10824
28 Torsion 2 1 5 6 0.00000 0.00000
10825
29 Torsion 2 1 5 7 180.00000 0.00000
10826
30 Torsion 2 4 1 3 180.00000 0.00000
10827
31 Torsion 2 4 5 6 0.00000 0.00000
10828
32 Torsion 2 4 5 7 180.00000 0.00000
10829
33 Torsion 3 1 2 4 0.00000 0.00000
10830
34 Torsion 3 1 5 6 180.00000 0.00000
10831
35 Torsion 3 1 5 7 0.00000 0.00000
10832
36 Torsion 3 4 5 6 180.00000 0.00000
10833
37 Torsion 3 4 5 7 0.00000 0.00000
10834
38 Torsion 1 4 6 5 180.00000 0.00000
10835
39 Torsion 1 4 7 5 180.00000 0.00000
10837
==============================================================================
10838
internuclear distances
10839
------------------------------------------------------------------------------
10840
center one | center two | atomic units | angstroms
10841
------------------------------------------------------------------------------
10842
2 o | 1 na | 4.33024 | 2.29147
10843
3 o | 1 na | 4.33024 | 2.29147
10844
4 c | 1 na | 4.90556 | 2.59591
10845
4 c | 2 o | 2.41422 | 1.27755
10846
4 c | 3 o | 2.41422 | 1.27755
10847
5 c | 4 c | 2.77462 | 1.46827
10848
6 h | 5 c | 2.05088 | 1.08528
10849
7 h | 5 c | 2.05088 | 1.08528
10850
------------------------------------------------------------------------------
10851
number of included internuclear distances: 8
10852
==============================================================================
10856
==============================================================================
10857
internuclear angles
10858
------------------------------------------------------------------------------
10859
center 1 | center 2 | center 3 | degrees
10860
------------------------------------------------------------------------------
10861
2 o | 1 na | 3 o | 58.94
10862
1 na | 2 o | 4 c | 88.59
10863
1 na | 3 o | 4 c | 88.59
10864
1 na | 2 o | 4 c | 88.59
10865
1 na | 3 o | 4 c | 88.59
10866
4 c | 2 o | 1 na | 88.59
10867
4 c | 3 o | 1 na | 88.59
10868
1 na | 4 c | 5 c | 180.00
10869
2 o | 4 c | 3 o | 123.88
10870
2 o | 4 c | 5 c | 118.06
10871
3 o | 4 c | 5 c | 118.06
10872
4 c | 5 c | 6 h | 120.46
10873
4 c | 5 c | 7 h | 120.46
10874
6 h | 5 c | 7 h | 119.08
10875
------------------------------------------------------------------------------
10876
number of included internuclear angles: 14
10877
==============================================================================
10882
Task times cpu: 85.3s wall: 100.1s
10883
Summary of allocated global arrays
10884
-----------------------------------
10885
No active global arrays
10889
GA Statistics for process 0
10890
------------------------------
10892
create destroy get put acc scatter gather read&inc
10893
calls: 6723 6723 5.86e+05 5.06e+04 1.54e+05 0 0 0
10894
number of processes/call 1.14e+00 1.23e+00 1.12e+00 0.00e+00 0.00e+00
10895
bytes total: 7.08e+08 1.33e+08 4.74e+08 0.00e+00 0.00e+00 0.00e+00
10896
bytes remote: 4.29e+08 4.12e+07 3.02e+08 0.00e+00 0.00e+00 0.00e+00
10897
Max memory consumed for GA by this process: 1110304 bytes
10898
MA_summarize_allocated_blocks: starting scan ...
10899
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
10900
MA usage statistics:
10902
allocation statistics:
10905
current number of blocks 0 0
10906
maximum number of blocks 29 51
10907
current total bytes 0 0
10908
maximum total bytes 8559784 25979112
10909
maximum total K-bytes 8560 25980
10910
maximum total M-bytes 9 26
10913
NWChem Input Module
10914
-------------------
10922
Please cite the following reference when publishing
10923
results obtained with NWChem:
10925
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
10926
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
10927
E. Apra, T.L. Windus, W.A. de Jong
10928
"NWChem: a comprehensive and scalable open-source
10929
solution for large scale molecular simulations"
10930
Comput. Phys. Commun. 181, 1477 (2010)
10931
doi:10.1016/j.cpc.2010.04.018
10933
AUTHORS & CONTRIBUTORS
10934
----------------------
10935
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
10936
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
10937
J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino,
10938
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
10939
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
10940
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia
10941
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
10942
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
10943
K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
10944
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
10945
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
10946
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
10947
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
10948
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
10950
Total times cpu: 85.3s wall: 101.2s