1
All connections between all procs tested: SUCCESS
2
argument 1 = nwxc_nwdft_1xe.nw
6
============================== echo of input deck ==============================
7
# $Id: nwxc_nwdft_1xe.nw 23771 2013-03-14 21:34:42Z d3y133 $
15
# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
16
# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
17
# Uncontracted the 2 outer S-functions from the core shell.
20
287346.8700000 0.0016071
21
43095.3010000 0.0123001
22
9784.1285000 0.0618025
23
2753.6384000 0.2153881
27
583.9560900 -0.1143846
44
4259.5720000 0.0072162
45
1007.4760000 0.0556817
50
171.1608300 -0.0253923
63
443.5452000 -0.0123278
64
131.5612000 -0.0891627
96
cam 0.5 cam_alpha 0.0 cam_beta 1.0
104
cam 0.33 cam_alpha 0.19 cam_beta 0.46
112
cam 0.3 cam_alpha 0.5 cam_beta 0.5
206
xc xwpbe 1.00 hfexch 1.00
207
cam 0.3 cam_alpha 0.00 cam_beta 1.00
222
# Hartree-Fock exchange + VNW_X correlation
260
# Hartree-Fock exchange + LDA(PW91) correlation
268
# Hartree-Fock exchange + GGA correlation
348
# Hartree-Fock exchange + meta-GGA correlation
374
# GGA exchange-correlation
469
================================================================================
476
Northwest Computational Chemistry Package (NWChem) 6.1.1
477
--------------------------------------------------------
480
Environmental Molecular Sciences Laboratory
481
Pacific Northwest National Laboratory
484
Copyright (c) 1994-2012
485
Pacific Northwest National Laboratory
486
Battelle Memorial Institute
488
NWChem is an open-source computational chemistry package
489
distributed under the terms of the
490
Educational Community License (ECL) 2.0
491
A copy of the license is included with this distribution
492
in the LICENSE.TXT file
497
This software and its documentation were developed at the
498
EMSL at Pacific Northwest National Laboratory, a multiprogram
499
national laboratory, operated for the U.S. Department of Energy
500
by Battelle under Contract Number DE-AC05-76RL01830. Support
501
for this work was provided by the Department of Energy Office
502
of Biological and Environmental Research, Office of Basic
503
Energy Sciences, and the Office of Advanced Scientific Computing.
510
program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem
511
date = Fri Mar 15 11:00:44 2013
513
compiled = Fri_Mar_15_10:10:04_2013
514
source = /home/d3y133/nwchem-dev/nwchem-ref
515
nwchem branch = Development
516
nwchem revision = 23625
518
input = nwxc_nwdft_1xe.nw
520
data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db
530
heap = 13107201 doubles = 100.0 Mbytes
531
stack = 13107201 doubles = 100.0 Mbytes
532
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
533
total = 52428802 doubles = 400.0 Mbytes
538
Directory information
539
---------------------
541
0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
542
0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir
552
Scaling coordinates for geometry "geometry" by 1.889725989
553
(inverse scale = 0.529177249)
557
Geometry "geometry" -> ""
558
-------------------------
560
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
563
---- ---------------- ---------- -------------- -------------- --------------
564
1 Xe 54.0000 0.00000000 0.00000000 0.00000000
572
Effective nuclear repulsion energy (a.u.) 0.0000000000
574
Nuclear Dipole moment (a.u.)
575
----------------------------
577
---------------- ---------------- ----------------
578
0.0000000000 0.0000000000 0.0000000000
585
Xe 0.00000000 0.00000000 0.00000000
587
library name resolved from: environment
588
library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/>
590
Basis "ao basis" -> "" (cartesian)
594
Exponent Coefficients
595
-------------- ---------------------------------------------------------
596
1 S 2.87346870E+05 0.001607
597
1 S 4.30953010E+04 0.012300
598
1 S 9.78412850E+03 0.061803
599
1 S 2.75363840E+03 0.215388
600
1 S 8.95439180E+02 0.462149
601
1 S 3.08623680E+02 0.386397
603
2 S 5.83956090E+02 -0.114385
604
2 S 7.17851100E+01 0.633225
605
2 S 3.12157040E+01 0.441059
607
3 S 5.71718900E+01 -0.272283
608
3 S 1.04504210E+01 0.847849
609
3 S 4.79634320E+00 0.304904
611
4 S 9.60140440E+00 -0.345049
612
4 S 2.24514470E+00 0.819619
613
4 S 1.03824270E+00 0.389631
615
5 S 1.72612860E+00 0.274540
616
5 S 3.31989200E-01 -0.760948
618
6 S 1.31151600E-01 1.000000
620
7 P 4.25957200E+03 0.007216
621
7 P 1.00747600E+03 0.055682
622
7 P 3.22557310E+02 0.233572
623
7 P 1.17306570E+02 0.504404
624
7 P 4.50438490E+01 0.366528
626
8 P 1.71160830E+02 -0.025392
627
8 P 2.17103630E+01 0.494453
628
8 P 8.58627200E+00 0.573510
630
9 P 3.92782090E+00 -0.434769
631
9 P 1.73472550E+00 -0.524196
632
9 P 7.69381300E-01 -0.118481
634
10 P 5.21767100E-01 0.363949
635
10 P 2.12388600E-01 0.530251
637
11 P 8.17809000E-02 1.000000
639
12 D 4.43545200E+02 -0.012328
640
12 D 1.31561200E+02 -0.089163
641
12 D 1.96601230E+01 -0.499840
642
12 D 4.88163950E+01 -0.302543
643
12 D 7.95644190E+00 -0.313405
645
13 D 6.82453850E+00 -0.253755
646
13 D 2.60497700E+00 -0.566071
647
13 D 9.42219200E-01 -0.351108
649
14 D 2.75000000E-01 1.000000
653
Summary of "ao basis" -> "" (cartesian)
654
------------------------------------------------------------------------------
655
Tag Description Shells Functions and Types
656
---------------- ------------------------------ ------ ---------------------
657
Xe user specified 14 39 6s5p3d
665
Caching 1-el integrals
669
SCF calculation type: DFT
670
Wavefunction type: closed shell.
672
No. of electrons : 54
677
Use of symmetry is: off; symmetry adaption is: off
678
Maximum number of iterations: 30
679
AO basis - number of functions: 39
681
Convergence on energy requested: 1.00D-06
682
Convergence on density requested: 1.00D-05
683
Convergence on gradient requested: 5.00D-04
687
Slater Exchange Functional 1.000 local
691
Grid used for XC integration: medium
692
Radial quadrature: Mura-Knowles
693
Angular quadrature: Lebedev.
694
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
695
--- ---------- --------- --------- ---------
698
Number of quadrature shells: 123
699
Spatial weights used: Erf1
701
Convergence Information
702
-----------------------
703
Convergence aids based upon iterative change in
704
total energy or number of iterations.
705
Levelshifting, if invoked, occurs when the
706
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
707
DIIS, if invoked, will attempt to extrapolate
708
using up to (NFOCK): 10 stored Fock matrices.
710
Damping( 0%) Levelshifting(0.5) DIIS
711
--------------- ------------------- ---------------
712
dE on: start ASAP start
713
dE off: 2 iters 30 iters 30 iters
716
Screening Tolerance Information
717
-------------------------------
718
Density screening/tol_rho: 1.00D-10
719
AO Gaussian exp screening on grid/accAOfunc: 14
720
CD Gaussian exp screening on grid/accCDfunc: 20
721
XC Gaussian exp screening on grid/accXCfunc: 20
722
Schwarz screening/accCoul: 1.00D-08
725
Superposition of Atomic Density Guess
726
-------------------------------------
728
Sum of atomic energies: -7231.25406038
730
Non-variational initial energy
731
------------------------------
733
Total energy = -7231.254059
734
1-e energy = -9930.471514
735
2-e energy = 2699.217456
739
Time after variat. SCF: 4.7
740
Time prior to 1st pass: 4.7
742
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
743
Record size in doubles = 65536 No. of integs per rec = 43688
744
Max. records in memory = 11 Max. records in file = 10523
745
No. of bits per label = 8 No. of bits per value = 64
748
#quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0%
751
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
752
Record size in doubles = 12289 No. of grid_pts per rec = 3070
753
Max. records in memory = 27 Max. recs in file = 56124
756
Memory utilization after 1st SCF pass:
757
Heap Space remaining (MW): 12.05 12048527
758
Stack Space remaining (MW): 13.11 13106904
760
convergence iter energy DeltaE RMS-Dens Diis-err time
761
---------------- ----- ----------------- --------- --------- --------- ------
762
d= 0,ls=0.0,diis 1 -7222.8215415306 -7.22D+03 1.68D-02 1.40D+01 9.6
764
d= 0,ls=0.0,diis 2 -7222.8340482095 -1.25D-02 1.97D-03 4.52D-03 10.2
765
d= 0,ls=0.0,diis 3 -7222.8340733392 -2.51D-05 7.59D-04 7.88D-05 10.8
766
d= 0,ls=0.0,diis 4 -7222.8340755936 -2.25D-06 3.60D-04 3.82D-05 11.4
767
d= 0,ls=0.0,diis 5 -7222.8340810900 -5.50D-06 3.30D-05 2.93D-07 12.0
768
d= 0,ls=0.0,diis 6 -7222.8340811495 -5.96D-08 1.91D-07 7.65D-12 12.6
771
Total DFT energy = -7222.834081149532
772
One electron energy = -9929.606378036136
773
Coulomb energy = 2877.118538992162
774
Exchange-Corr. energy = -170.346242105557
775
Nuclear repulsion energy = 0.000000000000
777
Numeric. integr. density = 54.000000040242
779
Total iterative time = 7.9s
783
DFT Final Molecular Orbital Analysis
784
------------------------------------
786
Vector 17 Occ=2.000000D+00 E=-5.017421D+00
787
MO Center= 2.9D-16, 2.4D-16, -4.6D-17, r^2= 1.9D-01
788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
789
----- ------------ --------------- ----- ------------ ---------------
790
14 0.884829 1 Xe py 13 0.782040 1 Xe px
791
11 0.546201 1 Xe py 10 0.482750 1 Xe px
794
Vector 18 Occ=2.000000D+00 E=-5.017421D+00
795
MO Center= -2.6D-16, -1.7D-16, 2.0D-16, r^2= 1.9D-01
796
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
797
----- ------------ --------------- ----- ------------ ---------------
798
15 1.174481 1 Xe pz 12 0.725001 1 Xe pz
799
9 -0.213065 1 Xe pz 14 0.171027 1 Xe py
801
Vector 19 Occ=2.000000D+00 E=-2.238209D+00
802
MO Center= 2.9D-16, 6.1D-17, -4.9D-17, r^2= 2.5D-01
803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
804
----- ------------ --------------- ----- ------------ ---------------
805
28 1.064832 1 Xe dxx 33 -0.570271 1 Xe dzz
806
31 -0.494561 1 Xe dyy 22 -0.427864 1 Xe dxx
807
32 -0.240876 1 Xe dyz 27 0.229142 1 Xe dzz
810
Vector 20 Occ=2.000000D+00 E=-2.238209D+00
811
MO Center= 1.4D-16, 2.4D-16, -1.1D-16, r^2= 2.5D-01
812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
813
----- ------------ --------------- ----- ------------ ---------------
814
32 1.544943 1 Xe dyz 30 0.970859 1 Xe dxz
815
26 -0.620779 1 Xe dyz 24 -0.390104 1 Xe dxz
818
Vector 21 Occ=2.000000D+00 E=-2.238209D+00
819
MO Center= -1.5D-17, 1.8D-16, -2.8D-16, r^2= 2.5D-01
820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
821
----- ------------ --------------- ----- ------------ ---------------
822
31 0.955132 1 Xe dyy 33 -0.900601 1 Xe dzz
823
25 -0.383785 1 Xe dyy 27 0.361874 1 Xe dzz
825
Vector 22 Occ=2.000000D+00 E=-2.238209D+00
826
MO Center= 1.6D-16, -6.1D-17, -6.0D-17, r^2= 2.5D-01
827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
828
----- ------------ --------------- ----- ------------ ---------------
829
30 1.591330 1 Xe dxz 32 -0.945653 1 Xe dyz
830
24 -0.639418 1 Xe dxz 26 0.379976 1 Xe dyz
831
29 -0.179482 1 Xe dxy
833
Vector 23 Occ=2.000000D+00 E=-2.238209D+00
834
MO Center= -4.6D-16, 1.7D-16, 8.9D-17, r^2= 2.5D-01
835
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
836
----- ------------ --------------- ----- ------------ ---------------
837
29 1.825869 1 Xe dxy 23 -0.733659 1 Xe dxy
838
32 -0.360584 1 Xe dyz
840
Vector 24 Occ=2.000000D+00 E=-6.250197D-01
841
MO Center= -5.7D-16, -6.2D-15, 6.2D-15, r^2= 1.2D+00
842
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
843
----- ------------ --------------- ----- ------------ ---------------
844
5 0.695705 1 Xe s 4 0.629924 1 Xe s
845
6 -0.467819 1 Xe s 3 -0.291312 1 Xe s
847
Vector 25 Occ=2.000000D+00 E=-2.650399D-01
848
MO Center= -9.6D-15, 9.2D-15, 1.8D-15, r^2= 1.8D+00
849
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
850
----- ------------ --------------- ----- ------------ ---------------
851
17 0.680244 1 Xe py 16 -0.615564 1 Xe px
852
14 0.408974 1 Xe py 13 -0.370087 1 Xe px
853
20 0.187830 1 Xe py 11 0.185621 1 Xe py
854
19 -0.169970 1 Xe px 10 -0.167972 1 Xe px
856
Vector 26 Occ=2.000000D+00 E=-2.650399D-01
857
MO Center= 9.3D-16, -7.8D-16, -9.3D-16, r^2= 1.8D+00
858
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
859
----- ------------ --------------- ----- ------------ ---------------
860
18 0.897868 1 Xe pz 15 0.539813 1 Xe pz
861
21 0.247921 1 Xe pz 12 0.245005 1 Xe pz
864
Vector 27 Occ=2.000000D+00 E=-2.650399D-01
865
MO Center= 1.5D-14, 1.3D-14, 9.9D-15, r^2= 1.8D+00
866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
867
----- ------------ --------------- ----- ------------ ---------------
868
16 0.688057 1 Xe px 17 0.589281 1 Xe py
869
13 0.413671 1 Xe px 14 0.354285 1 Xe py
870
19 0.189987 1 Xe px 10 0.187753 1 Xe px
871
18 0.188371 1 Xe pz 20 0.162713 1 Xe py
874
Vector 28 Occ=0.000000D+00 E= 1.723541D-01
875
MO Center= -8.5D-15, -1.1D-13, 6.3D-14, r^2= 4.2D+00
876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
877
----- ------------ --------------- ----- ------------ ---------------
878
6 4.916633 1 Xe s 5 1.750370 1 Xe s
879
34 -1.214412 1 Xe dxx 37 -1.214412 1 Xe dyy
880
39 -1.214412 1 Xe dzz 4 0.730925 1 Xe s
881
28 0.653699 1 Xe dxx 31 0.653699 1 Xe dyy
882
33 0.653699 1 Xe dzz 3 -0.391570 1 Xe s
884
Vector 29 Occ=0.000000D+00 E= 2.120580D-01
885
MO Center= -2.3D-14, 1.4D-14, -2.0D-15, r^2= 5.0D+00
886
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
887
----- ------------ --------------- ----- ------------ ---------------
888
19 -1.235558 1 Xe px 16 1.137216 1 Xe px
889
13 0.462762 1 Xe px 20 0.383131 1 Xe py
890
17 -0.352637 1 Xe py 21 -0.333153 1 Xe pz
891
18 0.306636 1 Xe pz 10 0.199139 1 Xe px
893
Vector 30 Occ=0.000000D+00 E= 2.120580D-01
894
MO Center= -2.4D-15, -6.7D-15, -1.3D-14, r^2= 5.0D+00
895
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
896
----- ------------ --------------- ----- ------------ ---------------
897
21 -1.189784 1 Xe pz 18 1.095085 1 Xe pz
898
20 -0.591545 1 Xe py 17 0.544462 1 Xe py
899
15 0.445617 1 Xe pz 14 0.221555 1 Xe py
902
Vector 31 Occ=0.000000D+00 E= 2.120580D-01
903
MO Center= 5.6D-14, 8.9D-14, -4.7D-14, r^2= 5.0D+00
904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
905
----- ------------ --------------- ----- ------------ ---------------
906
20 -1.134755 1 Xe py 17 1.044436 1 Xe py
907
21 0.507748 1 Xe pz 19 -0.488781 1 Xe px
908
18 -0.467334 1 Xe pz 16 0.449878 1 Xe px
909
14 0.425007 1 Xe py 15 -0.190170 1 Xe pz
910
11 0.182892 1 Xe py 13 0.183067 1 Xe px
912
Vector 32 Occ=0.000000D+00 E= 3.099207D-01
913
MO Center= -1.0D-14, 2.7D-15, -1.2D-14, r^2= 1.9D+00
914
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
915
----- ------------ --------------- ----- ------------ ---------------
916
36 1.773584 1 Xe dxz 30 0.610135 1 Xe dxz
917
35 -0.396869 1 Xe dxy 24 -0.218203 1 Xe dxz
919
Vector 33 Occ=0.000000D+00 E= 3.099207D-01
920
MO Center= 9.9D-15, -4.0D-15, -2.2D-15, r^2= 1.9D+00
921
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
922
----- ------------ --------------- ----- ------------ ---------------
923
35 1.297066 1 Xe dxy 37 0.709465 1 Xe dyy
924
29 0.446207 1 Xe dxy 34 -0.417403 1 Xe dxx
925
39 -0.292062 1 Xe dzz 36 0.282085 1 Xe dxz
926
31 0.244065 1 Xe dyy 23 -0.159577 1 Xe dxy
928
Vector 34 Occ=0.000000D+00 E= 3.099207D-01
929
MO Center= -2.4D-14, -7.0D-15, -5.9D-15, r^2= 1.9D+00
930
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
931
----- ------------ --------------- ----- ------------ ---------------
932
35 1.189891 1 Xe dxy 37 -0.762504 1 Xe dyy
933
34 0.470098 1 Xe dxx 29 0.409338 1 Xe dxy
934
39 0.292406 1 Xe dzz 36 0.272503 1 Xe dxz
935
31 -0.262311 1 Xe dyy 38 0.195210 1 Xe dyz
938
Vector 35 Occ=0.000000D+00 E= 3.099207D-01
939
MO Center= -3.4D-15, 5.9D-16, 1.3D-15, r^2= 1.9D+00
940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
941
----- ------------ --------------- ----- ------------ ---------------
942
39 0.964488 1 Xe dzz 34 -0.839864 1 Xe dxx
943
33 0.331796 1 Xe dzz 28 -0.288924 1 Xe dxx
945
Vector 36 Occ=0.000000D+00 E= 3.099207D-01
946
MO Center= -6.5D-17, 2.3D-15, 2.0D-15, r^2= 1.9D+00
947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
948
----- ------------ --------------- ----- ------------ ---------------
949
38 1.802603 1 Xe dyz 32 0.620118 1 Xe dyz
950
26 -0.221774 1 Xe dyz 35 -0.218440 1 Xe dxy
952
Vector 37 Occ=0.000000D+00 E= 1.151686D+00
953
MO Center= 2.6D-17, 4.0D-16, 6.7D-16, r^2= 2.8D+00
954
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
955
----- ------------ --------------- ----- ------------ ---------------
956
6 5.847197 1 Xe s 34 -2.752896 1 Xe dxx
957
37 -2.752896 1 Xe dyy 39 -2.752896 1 Xe dzz
958
28 1.509831 1 Xe dxx 31 1.509831 1 Xe dyy
959
33 1.509831 1 Xe dzz 5 -1.339540 1 Xe s
960
4 1.260444 1 Xe s 2 -0.153867 1 Xe s
963
Parallel integral file used 2 records with 0 large values
966
Task times cpu: 12.6s wall: 12.6s
978
Caching 1-el integrals
982
SCF calculation type: DFT
983
Wavefunction type: closed shell.
985
No. of electrons : 54
990
Use of symmetry is: off; symmetry adaption is: off
991
Maximum number of iterations: 30
992
AO basis - number of functions: 39
994
Convergence on energy requested: 1.00D-06
995
Convergence on density requested: 1.00D-05
996
Convergence on gradient requested: 5.00D-04
1000
Becke 1988 Exchange Functional 1.000
1004
Grid used for XC integration: medium
1005
Radial quadrature: Mura-Knowles
1006
Angular quadrature: Lebedev.
1007
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1008
--- ---------- --------- --------- ---------
1011
Number of quadrature shells: 123
1012
Spatial weights used: Erf1
1014
Convergence Information
1015
-----------------------
1016
Convergence aids based upon iterative change in
1017
total energy or number of iterations.
1018
Levelshifting, if invoked, occurs when the
1019
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1020
DIIS, if invoked, will attempt to extrapolate
1021
using up to (NFOCK): 10 stored Fock matrices.
1023
Damping( 0%) Levelshifting(0.5) DIIS
1024
--------------- ------------------- ---------------
1025
dE on: start ASAP start
1026
dE off: 2 iters 30 iters 30 iters
1029
Screening Tolerance Information
1030
-------------------------------
1031
Density screening/tol_rho: 1.00D-10
1032
AO Gaussian exp screening on grid/accAOfunc: 14
1033
CD Gaussian exp screening on grid/accCDfunc: 20
1034
XC Gaussian exp screening on grid/accXCfunc: 20
1035
Schwarz screening/accCoul: 1.00D-08
1038
Superposition of Atomic Density Guess
1039
-------------------------------------
1041
Sum of atomic energies: -7231.25406038
1043
Non-variational initial energy
1044
------------------------------
1046
Total energy = -7231.254059
1047
1-e energy = -9930.471514
1048
2-e energy = 2699.217456
1052
Time after variat. SCF: 17.3
1053
Time prior to 1st pass: 17.3
1055
Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0
1056
Record size in doubles = 65536 No. of integs per rec = 43688
1057
Max. records in memory = 11 Max. records in file = 10521
1058
No. of bits per label = 8 No. of bits per value = 64
1061
#quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0%
1064
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1065
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1066
Max. records in memory = 27 Max. recs in file = 56114
1069
Memory utilization after 1st SCF pass:
1070
Heap Space remaining (MW): 12.05 12048527
1071
Stack Space remaining (MW): 13.11 13106904
1073
convergence iter energy DeltaE RMS-Dens Diis-err time
1074
---------------- ----- ----------------- --------- --------- --------- ------
1075
d= 0,ls=0.0,diis 1 -7231.2775905871 -7.23D+03 1.38D-02 3.70D+00 23.5
1077
d= 0,ls=0.0,diis 2 -7231.2841174301 -6.53D-03 9.05D-04 1.32D-03 25.3
1078
d= 0,ls=0.0,diis 3 -7231.2841310472 -1.36D-05 1.03D-04 1.91D-06 27.2
1079
d= 0,ls=0.0,diis 4 -7231.2841311527 -1.05D-07 4.21D-05 1.75D-07 29.0
1080
d= 0,ls=0.0,diis 5 -7231.2841311807 -2.80D-08 1.55D-05 8.00D-08 30.9
1081
d= 0,ls=0.0,diis 6 -7231.2841311933 -1.27D-08 1.09D-07 2.32D-12 32.7
1084
Total DFT energy = -7231.284131193336
1085
One electron energy = -9930.209062391707
1086
Coulomb energy = 2877.762624406610
1087
Exchange-Corr. energy = -178.837693208240
1088
Nuclear repulsion energy = 0.000000000000
1090
Numeric. integr. density = 54.000000040032
1092
Total iterative time = 15.4s
1096
DFT Final Molecular Orbital Analysis
1097
------------------------------------
1099
Vector 17 Occ=2.000000D+00 E=-5.042774D+00
1100
MO Center= -2.3D-16, -1.2D-16, 4.3D-16, r^2= 1.9D-01
1101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1102
----- ------------ --------------- ----- ------------ ---------------
1103
13 1.114953 1 Xe px 10 0.686882 1 Xe px
1104
14 0.358231 1 Xe py 11 0.220693 1 Xe py
1105
7 -0.201554 1 Xe px 15 -0.201527 1 Xe pz
1107
Vector 18 Occ=2.000000D+00 E=-5.042774D+00
1108
MO Center= 3.5D-16, -6.8D-16, -1.3D-16, r^2= 1.9D-01
1109
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1110
----- ------------ --------------- ----- ------------ ---------------
1111
14 1.131202 1 Xe py 11 0.696891 1 Xe py
1112
13 -0.339983 1 Xe px 10 -0.209451 1 Xe px
1115
Vector 19 Occ=2.000000D+00 E=-2.251855D+00
1116
MO Center= -4.0D-16, -1.2D-16, -2.1D-16, r^2= 2.5D-01
1117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1118
----- ------------ --------------- ----- ------------ ---------------
1119
30 1.280664 1 Xe dxz 29 1.237679 1 Xe dxy
1120
32 0.555864 1 Xe dyz 24 -0.513699 1 Xe dxz
1121
23 -0.496457 1 Xe dxy 26 -0.222968 1 Xe dyz
1123
Vector 20 Occ=2.000000D+00 E=-2.251855D+00
1124
MO Center= -7.3D-17, -8.2D-17, 1.2D-16, r^2= 2.5D-01
1125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1126
----- ------------ --------------- ----- ------------ ---------------
1127
29 1.394751 1 Xe dxy 30 -1.101220 1 Xe dxz
1128
32 -0.568390 1 Xe dyz 23 -0.559462 1 Xe dxy
1129
24 0.441720 1 Xe dxz 26 0.227992 1 Xe dyz
1131
Vector 21 Occ=2.000000D+00 E=-2.251855D+00
1132
MO Center= 2.7D-18, 3.6D-18, 7.1D-17, r^2= 2.5D-01
1133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1134
----- ------------ --------------- ----- ------------ ---------------
1135
32 1.687877 1 Xe dyz 30 -0.792621 1 Xe dxz
1136
26 -0.677040 1 Xe dyz 24 0.317935 1 Xe dxz
1138
Vector 22 Occ=2.000000D+00 E=-2.251855D+00
1139
MO Center= -3.9D-16, -1.4D-17, 2.8D-16, r^2= 2.5D-01
1140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1141
----- ------------ --------------- ----- ------------ ---------------
1142
28 1.010754 1 Xe dxx 33 -0.827900 1 Xe dzz
1143
22 -0.405433 1 Xe dxx 27 0.332086 1 Xe dzz
1144
31 -0.182854 1 Xe dyy
1146
Vector 23 Occ=2.000000D+00 E=-2.251855D+00
1147
MO Center= -9.1D-17, 6.4D-17, 1.2D-17, r^2= 2.5D-01
1148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1149
----- ------------ --------------- ----- ------------ ---------------
1150
31 1.061533 1 Xe dyy 33 -0.689119 1 Xe dzz
1151
25 -0.425801 1 Xe dyy 28 -0.372414 1 Xe dxx
1152
27 0.276419 1 Xe dzz
1154
Vector 24 Occ=2.000000D+00 E=-6.280892D-01
1155
MO Center= 6.1D-15, 5.5D-15, -1.5D-15, r^2= 1.2D+00
1156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1157
----- ------------ --------------- ----- ------------ ---------------
1158
5 0.693894 1 Xe s 4 0.628980 1 Xe s
1159
6 -0.457251 1 Xe s 3 -0.287285 1 Xe s
1161
Vector 25 Occ=2.000000D+00 E=-2.687019D-01
1162
MO Center= -2.6D-15, -9.5D-15, 6.1D-15, r^2= 1.8D+00
1163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1164
----- ------------ --------------- ----- ------------ ---------------
1165
16 0.924729 1 Xe px 13 0.554170 1 Xe px
1166
19 0.254502 1 Xe px 10 0.250894 1 Xe px
1168
Vector 26 Occ=2.000000D+00 E=-2.687019D-01
1169
MO Center= 3.5D-15, 1.8D-15, -3.0D-16, r^2= 1.8D+00
1170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1171
----- ------------ --------------- ----- ------------ ---------------
1172
18 0.924439 1 Xe pz 15 0.553996 1 Xe pz
1173
21 0.254422 1 Xe pz 12 0.250816 1 Xe pz
1175
Vector 27 Occ=2.000000D+00 E=-2.687019D-01
1176
MO Center= 9.1D-16, -1.4D-15, -1.8D-15, r^2= 1.8D+00
1177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1178
----- ------------ --------------- ----- ------------ ---------------
1179
17 0.924330 1 Xe py 14 0.553931 1 Xe py
1180
20 0.254393 1 Xe py 11 0.250786 1 Xe py
1182
Vector 28 Occ=0.000000D+00 E= 1.708735D-01
1183
MO Center= -3.4D-14, 8.0D-14, -2.0D-16, r^2= 4.2D+00
1184
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1185
----- ------------ --------------- ----- ------------ ---------------
1186
6 4.930579 1 Xe s 5 1.745298 1 Xe s
1187
34 -1.221203 1 Xe dxx 37 -1.221203 1 Xe dyy
1188
39 -1.221203 1 Xe dzz 4 0.737985 1 Xe s
1189
28 0.659874 1 Xe dxx 31 0.659874 1 Xe dyy
1190
33 0.659874 1 Xe dzz 3 -0.389479 1 Xe s
1192
Vector 29 Occ=0.000000D+00 E= 2.086910D-01
1193
MO Center= 2.5D-14, 2.3D-15, -8.6D-15, r^2= 5.0D+00
1194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1195
----- ------------ --------------- ----- ------------ ---------------
1196
19 -1.222399 1 Xe px 16 1.124574 1 Xe px
1197
21 0.536109 1 Xe pz 18 -0.493206 1 Xe pz
1198
13 0.456422 1 Xe px 15 -0.200173 1 Xe pz
1201
Vector 30 Occ=0.000000D+00 E= 2.086910D-01
1202
MO Center= -1.2D-15, -9.0D-15, 1.1D-14, r^2= 5.0D+00
1203
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1204
----- ------------ --------------- ----- ------------ ---------------
1205
21 -1.221913 1 Xe pz 18 1.124128 1 Xe pz
1206
19 -0.531595 1 Xe px 16 0.489053 1 Xe px
1207
15 0.456240 1 Xe pz 13 0.198488 1 Xe px
1210
Vector 31 Occ=0.000000D+00 E= 2.086910D-01
1211
MO Center= -3.0D-15, -8.7D-14, -1.8D-15, r^2= 5.0D+00
1212
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1213
----- ------------ --------------- ----- ------------ ---------------
1214
20 -1.331395 1 Xe py 17 1.224848 1 Xe py
1215
14 0.497119 1 Xe py 11 0.213402 1 Xe py
1217
Vector 32 Occ=0.000000D+00 E= 3.049893D-01
1218
MO Center= -6.6D-16, -7.4D-16, -9.1D-16, r^2= 1.9D+00
1219
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1220
----- ------------ --------------- ----- ------------ ---------------
1221
37 0.885936 1 Xe dyy 36 -0.745994 1 Xe dxz
1222
39 -0.647807 1 Xe dzz 38 -0.467017 1 Xe dyz
1223
31 0.303420 1 Xe dyy 30 -0.255492 1 Xe dxz
1224
34 -0.238129 1 Xe dxx 33 -0.221865 1 Xe dzz
1225
32 -0.159947 1 Xe dyz
1227
Vector 33 Occ=0.000000D+00 E= 3.049893D-01
1228
MO Center= 3.1D-15, 1.7D-14, 3.5D-15, r^2= 1.9D+00
1229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1230
----- ------------ --------------- ----- ------------ ---------------
1231
35 1.412683 1 Xe dxy 38 0.921991 1 Xe dyz
1232
36 -0.584881 1 Xe dxz 29 0.483824 1 Xe dxy
1233
32 0.315769 1 Xe dyz 30 -0.200313 1 Xe dxz
1234
34 -0.196653 1 Xe dxx 23 -0.172674 1 Xe dxy
1236
Vector 34 Occ=0.000000D+00 E= 3.049893D-01
1237
MO Center= 8.3D-16, -2.5D-15, -1.1D-15, r^2= 1.9D+00
1238
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1239
----- ------------ --------------- ----- ------------ ---------------
1240
38 1.408340 1 Xe dyz 35 -0.912571 1 Xe dxy
1241
32 0.482336 1 Xe dyz 37 0.338375 1 Xe dyy
1242
29 -0.312542 1 Xe dxy 36 0.295344 1 Xe dxz
1243
34 -0.288805 1 Xe dxx 26 -0.172144 1 Xe dyz
1245
Vector 35 Occ=0.000000D+00 E= 3.049893D-01
1246
MO Center= 3.3D-15, -1.8D-15, -3.3D-15, r^2= 1.9D+00
1247
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1248
----- ------------ --------------- ----- ------------ ---------------
1249
36 1.499187 1 Xe dxz 35 0.683963 1 Xe dxy
1250
30 0.513450 1 Xe dxz 39 -0.397439 1 Xe dzz
1251
37 0.365397 1 Xe dyy 29 0.234247 1 Xe dxy
1252
24 -0.183248 1 Xe dxz
1254
Vector 36 Occ=0.000000D+00 E= 3.049893D-01
1255
MO Center= -1.7D-15, 1.7D-16, -2.6D-15, r^2= 1.9D+00
1256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1257
----- ------------ --------------- ----- ------------ ---------------
1258
34 0.959987 1 Xe dxx 39 -0.714010 1 Xe dzz
1259
38 0.498769 1 Xe dyz 28 0.328782 1 Xe dxx
1260
36 -0.266047 1 Xe dxz 37 -0.245977 1 Xe dyy
1261
33 -0.244538 1 Xe dzz 32 0.170821 1 Xe dyz
1263
Vector 37 Occ=0.000000D+00 E= 1.150559D+00
1264
MO Center= -7.2D-16, 3.1D-15, -2.9D-16, r^2= 2.8D+00
1265
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1266
----- ------------ --------------- ----- ------------ ---------------
1267
6 5.835959 1 Xe s 34 -2.749324 1 Xe dxx
1268
37 -2.749324 1 Xe dyy 39 -2.749324 1 Xe dzz
1269
28 1.505178 1 Xe dxx 31 1.505178 1 Xe dyy
1270
33 1.505178 1 Xe dzz 5 -1.342212 1 Xe s
1271
4 1.253193 1 Xe s 2 -0.153845 1 Xe s
1274
Parallel integral file used 2 records with 0 large values
1277
Task times cpu: 20.2s wall: 20.2s
1284
xc_inp: hfexch multiplicative factor not found.
1290
int_init: cando_txs set to always be F
1291
Caching 1-el integrals
1295
SCF calculation type: DFT
1296
Wavefunction type: closed shell.
1298
No. of electrons : 54
1299
Alpha electrons : 27
1302
Spin multiplicity: 1
1303
Use of symmetry is: off; symmetry adaption is: off
1304
Maximum number of iterations: 30
1305
This is a Direct SCF calculation.
1306
AO basis - number of functions: 39
1307
number of shells: 14
1308
Convergence on energy requested: 1.00D-06
1309
Convergence on density requested: 1.00D-05
1310
Convergence on gradient requested: 5.00D-04
1314
Hartree-Fock (Exact) Exchange 1.000
1315
LC-BNL 2007 Exchange Functional 1.000 local
1317
Range-Separation Parameters
1318
---------------------------
1326
Grid used for XC integration: medium
1327
Radial quadrature: Mura-Knowles
1328
Angular quadrature: Lebedev.
1329
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1330
--- ---------- --------- --------- ---------
1333
Number of quadrature shells: 123
1334
Spatial weights used: Erf1
1336
Convergence Information
1337
-----------------------
1338
Convergence aids based upon iterative change in
1339
total energy or number of iterations.
1340
Levelshifting, if invoked, occurs when the
1341
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1342
DIIS, if invoked, will attempt to extrapolate
1343
using up to (NFOCK): 10 stored Fock matrices.
1345
Damping( 0%) Levelshifting(0.5) DIIS
1346
--------------- ------------------- ---------------
1347
dE on: start ASAP start
1348
dE off: 2 iters 30 iters 30 iters
1351
Screening Tolerance Information
1352
-------------------------------
1353
Density screening/tol_rho: 1.00D-10
1354
AO Gaussian exp screening on grid/accAOfunc: 14
1355
CD Gaussian exp screening on grid/accCDfunc: 20
1356
XC Gaussian exp screening on grid/accXCfunc: 20
1357
Schwarz screening/accCoul: 1.00D-08
1360
Superposition of Atomic Density Guess
1361
-------------------------------------
1363
Sum of atomic energies: -7231.25406038
1365
Non-variational initial energy
1366
------------------------------
1368
Total energy = -7231.254059
1369
1-e energy = -9930.471514
1370
2-e energy = 2699.217456
1374
Time after variat. SCF: 35.8
1375
Time prior to 1st pass: 35.8
1377
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1378
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1379
Max. records in memory = 27 Max. recs in file = 56114
1382
Memory utilization after 1st SCF pass:
1383
Heap Space remaining (MW): 12.77 12774765
1384
Stack Space remaining (MW): 13.11 13106904
1386
convergence iter energy DeltaE RMS-Dens Diis-err time
1387
---------------- ----- ----------------- --------- --------- --------- ------
1388
d= 0,ls=0.0,diis 1 -7223.4263419835 -7.22D+03 1.62D-02 1.40D+01 41.7
1390
d= 0,ls=0.0,diis 2 -7223.4379912819 -1.16D-02 1.98D-03 3.70D-03 47.5
1391
d= 0,ls=0.0,diis 3 -7223.4380130509 -2.18D-05 1.75D-04 1.02D-05 53.3
1392
d= 0,ls=0.0,diis 4 -7223.4380138233 -7.72D-07 4.52D-05 8.47D-07 59.1
1393
d= 0,ls=0.0,diis 5 -7223.4380138871 -6.38D-08 5.23D-06 2.19D-09 64.9
1396
Total DFT energy = -7223.438013887084
1397
One electron energy = -9929.791496333777
1398
Coulomb energy = 2877.307610378942
1399
Exchange-Corr. energy = -170.954127932250
1400
Nuclear repulsion energy = 0.000000000000
1402
Numeric. integr. density = 54.000000034961
1404
Total iterative time = 29.1s
1408
DFT Final Molecular Orbital Analysis
1409
------------------------------------
1411
Vector 17 Occ=2.000000D+00 E=-5.306042D+00
1412
MO Center= -3.3D-18, 4.8D-16, -1.1D-16, r^2= 1.9D-01
1413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1414
----- ------------ --------------- ----- ------------ ---------------
1415
15 0.910765 1 Xe pz 12 0.562440 1 Xe pz
1416
14 -0.558702 1 Xe py 13 -0.514556 1 Xe px
1417
11 -0.345024 1 Xe py 10 -0.317763 1 Xe px
1420
Vector 18 Occ=2.000000D+00 E=-5.306042D+00
1421
MO Center= -1.6D-16, -1.6D-16, -4.2D-17, r^2= 1.9D-01
1422
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1423
----- ------------ --------------- ----- ------------ ---------------
1424
13 0.984708 1 Xe px 14 -0.640327 1 Xe py
1425
10 0.608103 1 Xe px 11 -0.395432 1 Xe py
1426
7 -0.178738 1 Xe px 15 0.163528 1 Xe pz
1428
Vector 19 Occ=2.000000D+00 E=-2.491242D+00
1429
MO Center= 1.9D-17, 2.5D-16, -2.0D-16, r^2= 2.5D-01
1430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1431
----- ------------ --------------- ----- ------------ ---------------
1432
31 1.073804 1 Xe dyy 28 -0.599452 1 Xe dxx
1433
33 -0.474352 1 Xe dzz 25 -0.431428 1 Xe dyy
1434
22 0.240845 1 Xe dxx 27 0.190583 1 Xe dzz
1436
Vector 20 Occ=2.000000D+00 E=-2.491242D+00
1437
MO Center= -2.4D-16, 1.0D-18, -9.8D-17, r^2= 2.5D-01
1438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1439
----- ------------ --------------- ----- ------------ ---------------
1440
33 -0.966055 1 Xe dzz 28 0.893828 1 Xe dxx
1441
27 0.388137 1 Xe dzz 22 -0.359118 1 Xe dxx
1443
Vector 21 Occ=2.000000D+00 E=-2.491242D+00
1444
MO Center= -2.6D-16, -3.7D-16, -1.6D-16, r^2= 2.5D-01
1445
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1446
----- ------------ --------------- ----- ------------ ---------------
1447
29 1.728985 1 Xe dxy 23 -0.694664 1 Xe dxy
1448
30 0.691982 1 Xe dxz 24 -0.278021 1 Xe dxz
1450
Vector 22 Occ=2.000000D+00 E=-2.491242D+00
1451
MO Center= -2.8D-17, -1.0D-16, 2.1D-16, r^2= 2.5D-01
1452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1453
----- ------------ --------------- ----- ------------ ---------------
1454
30 1.679764 1 Xe dxz 29 -0.691893 1 Xe dxy
1455
24 -0.674888 1 Xe dxz 32 0.417724 1 Xe dyz
1456
23 0.277986 1 Xe dxy 26 -0.167831 1 Xe dyz
1458
Vector 23 Occ=2.000000D+00 E=-2.491242D+00
1459
MO Center= -5.0D-18, -2.1D-18, -1.8D-16, r^2= 2.5D-01
1460
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1461
----- ------------ --------------- ----- ------------ ---------------
1462
32 1.814865 1 Xe dyz 26 -0.729168 1 Xe dyz
1463
30 -0.417576 1 Xe dxz 24 0.167772 1 Xe dxz
1465
Vector 24 Occ=2.000000D+00 E=-8.744769D-01
1466
MO Center= -1.8D-16, 5.2D-16, 1.3D-16, r^2= 1.2D+00
1467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1468
----- ------------ --------------- ----- ------------ ---------------
1469
5 0.657904 1 Xe s 4 0.602663 1 Xe s
1470
6 -0.535979 1 Xe s 3 -0.282342 1 Xe s
1472
Vector 25 Occ=2.000000D+00 E=-4.340397D-01
1473
MO Center= -2.2D-16, -6.1D-17, -3.8D-16, r^2= 1.7D+00
1474
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1475
----- ------------ --------------- ----- ------------ ---------------
1476
18 0.932477 1 Xe pz 15 0.559280 1 Xe pz
1477
12 0.253934 1 Xe pz 21 0.235953 1 Xe pz
1479
Vector 26 Occ=2.000000D+00 E=-4.340397D-01
1480
MO Center= -7.2D-16, -8.8D-15, 4.7D-16, r^2= 1.7D+00
1481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1482
----- ------------ --------------- ----- ------------ ---------------
1483
17 0.937555 1 Xe py 14 0.562326 1 Xe py
1484
11 0.255317 1 Xe py 20 0.237238 1 Xe py
1486
Vector 27 Occ=2.000000D+00 E=-4.340397D-01
1487
MO Center= 2.2D-15, -1.1D-16, -4.3D-16, r^2= 1.7D+00
1488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1489
----- ------------ --------------- ----- ------------ ---------------
1490
16 0.934793 1 Xe px 13 0.560669 1 Xe px
1491
10 0.254565 1 Xe px 19 0.236539 1 Xe px
1493
Vector 28 Occ=0.000000D+00 E= 2.863991D-01
1494
MO Center= 2.0D-13, 1.1D-12, 6.9D-13, r^2= 4.2D+00
1495
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1496
----- ------------ --------------- ----- ------------ ---------------
1497
6 5.096321 1 Xe s 5 1.705489 1 Xe s
1498
34 -1.306151 1 Xe dxx 37 -1.306151 1 Xe dyy
1499
39 -1.306151 1 Xe dzz 4 0.823468 1 Xe s
1500
28 0.722809 1 Xe dxx 31 0.722809 1 Xe dyy
1501
33 0.722809 1 Xe dzz 3 -0.395934 1 Xe s
1503
Vector 29 Occ=0.000000D+00 E= 3.195154D-01
1504
MO Center= -6.3D-14, 1.5D-15, 1.0D-14, r^2= 5.0D+00
1505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1506
----- ------------ --------------- ----- ------------ ---------------
1507
19 -1.322330 1 Xe px 16 1.202221 1 Xe px
1508
13 0.487369 1 Xe px 10 0.209610 1 Xe px
1509
21 0.209195 1 Xe pz 18 -0.190194 1 Xe pz
1511
Vector 30 Occ=0.000000D+00 E= 3.195154D-01
1512
MO Center= -1.2D-13, -2.3D-14, -7.4D-13, r^2= 5.0D+00
1513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1514
----- ------------ --------------- ----- ------------ ---------------
1515
21 -1.321613 1 Xe pz 18 1.201570 1 Xe pz
1516
15 0.487105 1 Xe pz 12 0.209496 1 Xe pz
1517
19 -0.209969 1 Xe px 16 0.190897 1 Xe px
1519
Vector 31 Occ=0.000000D+00 E= 3.195154D-01
1520
MO Center= -1.6D-14, -1.1D-12, 3.9D-14, r^2= 5.0D+00
1521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1522
----- ------------ --------------- ----- ------------ ---------------
1523
20 -1.337954 1 Xe py 17 1.216427 1 Xe py
1524
14 0.493128 1 Xe py 11 0.212086 1 Xe py
1526
Vector 32 Occ=0.000000D+00 E= 4.567808D-01
1527
MO Center= -3.6D-16, -5.9D-15, 2.8D-15, r^2= 1.9D+00
1528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1529
----- ------------ --------------- ----- ------------ ---------------
1530
39 0.985760 1 Xe dzz 37 -0.804616 1 Xe dyy
1531
33 0.340362 1 Xe dzz 31 -0.277817 1 Xe dyy
1532
34 -0.181144 1 Xe dxx
1534
Vector 33 Occ=0.000000D+00 E= 4.567808D-01
1535
MO Center= -5.6D-15, 3.7D-14, -5.1D-15, r^2= 1.9D+00
1536
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1537
----- ------------ --------------- ----- ------------ ---------------
1538
34 1.033674 1 Xe dxx 37 -0.673713 1 Xe dyy
1539
39 -0.359962 1 Xe dzz 28 0.356906 1 Xe dxx
1540
31 -0.232619 1 Xe dyy
1542
Vector 34 Occ=0.000000D+00 E= 4.567808D-01
1543
MO Center= 4.4D-15, 2.6D-16, -6.8D-17, r^2= 1.9D+00
1544
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1545
----- ------------ --------------- ----- ------------ ---------------
1546
35 1.814389 1 Xe dxy 29 0.626469 1 Xe dxy
1547
23 -0.224155 1 Xe dxy
1549
Vector 35 Occ=0.000000D+00 E= 4.567808D-01
1550
MO Center= -1.1D-16, -2.6D-15, 2.5D-15, r^2= 1.9D+00
1551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1552
----- ------------ --------------- ----- ------------ ---------------
1553
38 1.814682 1 Xe dyz 32 0.626571 1 Xe dyz
1554
26 -0.224191 1 Xe dyz
1556
Vector 36 Occ=0.000000D+00 E= 4.567808D-01
1557
MO Center= -7.3D-16, 8.5D-17, 7.1D-16, r^2= 1.9D+00
1558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1559
----- ------------ --------------- ----- ------------ ---------------
1560
36 1.811772 1 Xe dxz 30 0.625566 1 Xe dxz
1561
24 -0.223832 1 Xe dxz
1563
Vector 37 Occ=0.000000D+00 E= 1.324027D+00
1564
MO Center= -5.9D-16, -3.1D-15, -2.1D-15, r^2= 2.7D+00
1565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1566
----- ------------ --------------- ----- ------------ ---------------
1567
6 5.722733 1 Xe s 34 -2.732115 1 Xe dxx
1568
37 -2.732115 1 Xe dyy 39 -2.732115 1 Xe dzz
1569
28 1.552288 1 Xe dxx 31 1.552288 1 Xe dyy
1570
33 1.552288 1 Xe dzz 5 -1.445194 1 Xe s
1571
4 1.348294 1 Xe s 2 -0.152835 1 Xe s
1574
Task times cpu: 32.2s wall: 32.2s
1581
xc_inp: hfexch multiplicative factor not found.
1587
int_init: cando_txs set to always be F
1588
Caching 1-el integrals
1592
SCF calculation type: DFT
1593
Wavefunction type: closed shell.
1595
No. of electrons : 54
1596
Alpha electrons : 27
1599
Spin multiplicity: 1
1600
Use of symmetry is: off; symmetry adaption is: off
1601
Maximum number of iterations: 30
1602
This is a Direct SCF calculation.
1603
AO basis - number of functions: 39
1604
number of shells: 14
1605
Convergence on energy requested: 1.00D-06
1606
Convergence on density requested: 1.00D-05
1607
Convergence on gradient requested: 5.00D-04
1611
Hartree-Fock (Exact) Exchange 1.000
1612
CAM-Becke88 Exchange Functional 1.000
1614
Range-Separation Parameters
1615
---------------------------
1623
Grid used for XC integration: medium
1624
Radial quadrature: Mura-Knowles
1625
Angular quadrature: Lebedev.
1626
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1627
--- ---------- --------- --------- ---------
1630
Number of quadrature shells: 123
1631
Spatial weights used: Erf1
1633
Convergence Information
1634
-----------------------
1635
Convergence aids based upon iterative change in
1636
total energy or number of iterations.
1637
Levelshifting, if invoked, occurs when the
1638
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1639
DIIS, if invoked, will attempt to extrapolate
1640
using up to (NFOCK): 10 stored Fock matrices.
1642
Damping( 0%) Levelshifting(0.5) DIIS
1643
--------------- ------------------- ---------------
1644
dE on: start ASAP start
1645
dE off: 2 iters 30 iters 30 iters
1648
Screening Tolerance Information
1649
-------------------------------
1650
Density screening/tol_rho: 1.00D-10
1651
AO Gaussian exp screening on grid/accAOfunc: 14
1652
CD Gaussian exp screening on grid/accCDfunc: 20
1653
XC Gaussian exp screening on grid/accXCfunc: 20
1654
Schwarz screening/accCoul: 1.00D-08
1657
Superposition of Atomic Density Guess
1658
-------------------------------------
1660
Sum of atomic energies: -7231.25406038
1662
Non-variational initial energy
1663
------------------------------
1665
Total energy = -7231.254059
1666
1-e energy = -9930.471514
1667
2-e energy = 2699.217456
1671
Time after variat. SCF: 68.0
1672
Time prior to 1st pass: 68.0
1674
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1675
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1676
Max. records in memory = 27 Max. recs in file = 56114
1679
Memory utilization after 1st SCF pass:
1680
Heap Space remaining (MW): 12.77 12774765
1681
Stack Space remaining (MW): 13.11 13106904
1683
convergence iter energy DeltaE RMS-Dens Diis-err time
1684
---------------- ----- ----------------- --------- --------- --------- ------
1685
d= 0,ls=0.0,diis 1 -7231.0630514070 -7.23D+03 9.94D-03 2.47D+00 75.1
1687
d= 0,ls=0.0,diis 2 -7231.0669437158 -3.89D-03 1.00D-03 6.31D-04 82.1
1688
d= 0,ls=0.0,diis 3 -7231.0669572077 -1.35D-05 9.04D-05 2.20D-06 89.2
1689
d= 0,ls=0.0,diis 4 -7231.0669574755 -2.68D-07 2.68D-05 2.50D-07 96.2
1690
d= 0,ls=0.0,diis 5 -7231.0669575011 -2.56D-08 4.74D-06 5.02D-09 103.3
1693
Total DFT energy = -7231.066957501052
1694
One electron energy = -9930.273280652273
1695
Coulomb energy = 2877.835194262736
1696
Exchange-Corr. energy = -178.628871111516
1697
Nuclear repulsion energy = 0.000000000000
1699
Numeric. integr. density = 54.000000038143
1701
Total iterative time = 35.2s
1705
DFT Final Molecular Orbital Analysis
1706
------------------------------------
1708
Vector 17 Occ=2.000000D+00 E=-5.313049D+00
1709
MO Center= -3.4D-16, -2.6D-16, 1.6D-16, r^2= 1.9D-01
1710
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1711
----- ------------ --------------- ----- ------------ ---------------
1712
15 0.795111 1 Xe pz 13 -0.675459 1 Xe px
1713
14 0.569196 1 Xe py 12 0.489364 1 Xe pz
1714
10 -0.415721 1 Xe px 11 0.350321 1 Xe py
1716
Vector 18 Occ=2.000000D+00 E=-5.313049D+00
1717
MO Center= 2.2D-16, 3.8D-16, 1.5D-16, r^2= 1.9D-01
1718
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1719
----- ------------ --------------- ----- ------------ ---------------
1720
14 0.919365 1 Xe py 15 -0.745993 1 Xe pz
1721
11 0.565837 1 Xe py 12 -0.459133 1 Xe pz
1724
Vector 19 Occ=2.000000D+00 E=-2.433468D+00
1725
MO Center= 7.3D-17, 2.0D-16, 1.1D-16, r^2= 2.5D-01
1726
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1727
----- ------------ --------------- ----- ------------ ---------------
1728
32 1.674508 1 Xe dyz 29 0.809508 1 Xe dxy
1729
26 -0.670639 1 Xe dyz 23 -0.324207 1 Xe dxy
1731
Vector 20 Occ=2.000000D+00 E=-2.433468D+00
1732
MO Center= 7.4D-17, 2.3D-17, -1.1D-16, r^2= 2.5D-01
1733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1734
----- ------------ --------------- ----- ------------ ---------------
1735
30 1.836784 1 Xe dxz 24 -0.735631 1 Xe dxz
1736
29 -0.324375 1 Xe dxy
1738
Vector 21 Occ=2.000000D+00 E=-2.433468D+00
1739
MO Center= -9.6D-17, 3.5D-17, 5.9D-17, r^2= 2.5D-01
1740
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1741
----- ------------ --------------- ----- ------------ ---------------
1742
29 1.648040 1 Xe dxy 32 -0.820244 1 Xe dyz
1743
23 -0.660039 1 Xe dxy 26 0.328507 1 Xe dyz
1744
30 0.299165 1 Xe dxz
1746
Vector 22 Occ=2.000000D+00 E=-2.433468D+00
1747
MO Center= -4.8D-16, 7.6D-17, 1.2D-16, r^2= 2.5D-01
1748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1749
----- ------------ --------------- ----- ------------ ---------------
1750
28 1.045286 1 Xe dxx 31 -0.744199 1 Xe dyy
1751
22 -0.418636 1 Xe dxx 33 -0.301087 1 Xe dzz
1752
25 0.298051 1 Xe dyy
1754
Vector 23 Occ=2.000000D+00 E=-2.433468D+00
1755
MO Center= 2.7D-16, 2.3D-16, -8.0D-16, r^2= 2.5D-01
1756
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1757
----- ------------ --------------- ----- ------------ ---------------
1758
33 1.033412 1 Xe dzz 31 -0.778061 1 Xe dyy
1759
27 -0.413881 1 Xe dzz 25 0.311613 1 Xe dyy
1760
28 -0.255351 1 Xe dxx
1762
Vector 24 Occ=2.000000D+00 E=-7.739103D-01
1763
MO Center= 6.8D-16, 9.2D-16, 5.2D-16, r^2= 1.2D+00
1764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1765
----- ------------ --------------- ----- ------------ ---------------
1766
5 0.676312 1 Xe s 4 0.598647 1 Xe s
1767
6 -0.504950 1 Xe s 3 -0.280920 1 Xe s
1769
Vector 25 Occ=2.000000D+00 E=-3.680996D-01
1770
MO Center= 1.4D-15, -6.9D-16, -1.7D-16, r^2= 1.8D+00
1771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1772
----- ------------ --------------- ----- ------------ ---------------
1773
17 0.667999 1 Xe py 18 0.612982 1 Xe pz
1774
14 0.399525 1 Xe py 15 0.366620 1 Xe pz
1775
16 0.213700 1 Xe px 11 0.180628 1 Xe py
1776
20 0.178397 1 Xe py 12 0.165751 1 Xe pz
1779
Vector 26 Occ=2.000000D+00 E=-3.680996D-01
1780
MO Center= 2.1D-15, -9.7D-16, 2.7D-16, r^2= 1.8D+00
1781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1782
----- ------------ --------------- ----- ------------ ---------------
1783
18 -0.667479 1 Xe pz 17 0.642773 1 Xe py
1784
15 -0.399214 1 Xe pz 14 0.384438 1 Xe py
1785
12 -0.180487 1 Xe pz 21 -0.178258 1 Xe pz
1786
11 0.173806 1 Xe py 20 0.171660 1 Xe py
1788
Vector 27 Occ=2.000000D+00 E=-3.680996D-01
1789
MO Center= -7.7D-16, -4.0D-15, -2.2D-16, r^2= 1.8D+00
1790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1791
----- ------------ --------------- ----- ------------ ---------------
1792
16 0.901675 1 Xe px 13 0.539285 1 Xe px
1793
10 0.243814 1 Xe px 19 0.240803 1 Xe px
1794
18 -0.215320 1 Xe pz
1796
Vector 28 Occ=0.000000D+00 E= 2.413158D-01
1797
MO Center= -3.8D-14, -7.2D-13, -8.3D-14, r^2= 4.2D+00
1798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1799
----- ------------ --------------- ----- ------------ ---------------
1800
6 5.031056 1 Xe s 5 1.726697 1 Xe s
1801
34 -1.271903 1 Xe dxx 37 -1.271903 1 Xe dyy
1802
39 -1.271903 1 Xe dzz 4 0.774823 1 Xe s
1803
28 0.690806 1 Xe dxx 31 0.690806 1 Xe dyy
1804
33 0.690806 1 Xe dzz 3 -0.391444 1 Xe s
1806
Vector 29 Occ=0.000000D+00 E= 2.784179D-01
1807
MO Center= 8.4D-14, 2.9D-13, -3.1D-13, r^2= 5.0D+00
1808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1809
----- ------------ --------------- ----- ------------ ---------------
1810
21 0.945453 1 Xe pz 20 -0.902239 1 Xe py
1811
18 -0.866070 1 Xe pz 17 0.826484 1 Xe py
1812
15 -0.350748 1 Xe pz 14 0.334716 1 Xe py
1813
19 -0.282597 1 Xe px 16 0.258869 1 Xe px
1814
12 -0.150318 1 Xe pz
1816
Vector 30 Occ=0.000000D+00 E= 2.784179D-01
1817
MO Center= -3.2D-14, 4.2D-13, 3.9D-13, r^2= 5.0D+00
1818
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1819
----- ------------ --------------- ----- ------------ ---------------
1820
20 -0.974250 1 Xe py 21 -0.914306 1 Xe pz
1821
17 0.892449 1 Xe py 18 0.837538 1 Xe pz
1822
14 0.361431 1 Xe py 15 0.339192 1 Xe pz
1825
Vector 31 Occ=0.000000D+00 E= 2.784179D-01
1826
MO Center= -3.1D-14, 2.5D-15, -8.4D-15, r^2= 5.0D+00
1827
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1828
----- ------------ --------------- ----- ------------ ---------------
1829
19 -1.305855 1 Xe px 16 1.196211 1 Xe px
1830
13 0.484451 1 Xe px 21 -0.240708 1 Xe pz
1831
18 0.220497 1 Xe pz 10 0.207618 1 Xe px
1834
Vector 32 Occ=0.000000D+00 E= 3.968993D-01
1835
MO Center= 1.6D-14, 8.3D-15, 2.5D-15, r^2= 1.9D+00
1836
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1837
----- ------------ --------------- ----- ------------ ---------------
1838
35 1.790269 1 Xe dxy 29 0.613089 1 Xe dxy
1839
38 0.308619 1 Xe dyz 23 -0.218510 1 Xe dxy
1841
Vector 33 Occ=0.000000D+00 E= 3.968993D-01
1842
MO Center= -2.6D-15, -8.1D-16, 4.5D-15, r^2= 1.9D+00
1843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1844
----- ------------ --------------- ----- ------------ ---------------
1845
36 1.751937 1 Xe dxz 30 0.599962 1 Xe dxz
1846
38 0.484120 1 Xe dyz 24 -0.213832 1 Xe dxz
1847
32 0.165790 1 Xe dyz
1849
Vector 34 Occ=0.000000D+00 E= 3.968993D-01
1850
MO Center= 8.7D-16, -4.6D-16, -6.1D-15, r^2= 1.9D+00
1851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1852
----- ------------ --------------- ----- ------------ ---------------
1853
38 1.724689 1 Xe dyz 32 0.590631 1 Xe dyz
1854
36 -0.480652 1 Xe dxz 35 -0.313993 1 Xe dxy
1855
26 -0.210506 1 Xe dyz 30 -0.164602 1 Xe dxz
1857
Vector 35 Occ=0.000000D+00 E= 3.968993D-01
1858
MO Center= 4.1D-16, 2.2D-16, 2.3D-18, r^2= 1.9D+00
1859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1860
----- ------------ --------------- ----- ------------ ---------------
1861
34 0.911458 1 Xe dxx 37 -0.906257 1 Xe dyy
1862
28 0.312134 1 Xe dxx 31 -0.310353 1 Xe dyy
1864
Vector 36 Occ=0.000000D+00 E= 3.968993D-01
1865
MO Center= 4.7D-16, -7.7D-16, -5.4D-16, r^2= 1.9D+00
1866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1867
----- ------------ --------------- ----- ------------ ---------------
1868
39 1.049458 1 Xe dzz 37 -0.529233 1 Xe dyy
1869
34 -0.520225 1 Xe dxx 33 0.359394 1 Xe dzz
1870
31 -0.181239 1 Xe dyy 28 -0.178154 1 Xe dxx
1872
Vector 37 Occ=0.000000D+00 E= 1.259188D+00
1873
MO Center= -4.5D-16, 1.5D-15, -6.8D-17, r^2= 2.7D+00
1874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1875
----- ------------ --------------- ----- ------------ ---------------
1876
6 5.772491 1 Xe s 34 -2.743071 1 Xe dxx
1877
37 -2.743071 1 Xe dyy 39 -2.743071 1 Xe dzz
1878
28 1.549208 1 Xe dxx 31 1.549208 1 Xe dyy
1879
33 1.549208 1 Xe dzz 5 -1.417415 1 Xe s
1880
4 1.340377 1 Xe s 2 -0.152208 1 Xe s
1883
Task times cpu: 38.4s wall: 38.4s
1890
xc_inp: hfexch multiplicative factor not found.
1896
int_init: cando_txs set to always be F
1897
Caching 1-el integrals
1901
SCF calculation type: DFT
1902
Wavefunction type: closed shell.
1904
No. of electrons : 54
1905
Alpha electrons : 27
1908
Spin multiplicity: 1
1909
Use of symmetry is: off; symmetry adaption is: off
1910
Maximum number of iterations: 30
1911
This is a Direct SCF calculation.
1912
AO basis - number of functions: 39
1913
number of shells: 14
1914
Convergence on energy requested: 1.00D-06
1915
Convergence on density requested: 1.00D-05
1916
Convergence on gradient requested: 5.00D-04
1920
Hartree-Fock (Exact) Exchange 1.000
1921
CAM-LSD Exchange Functional 1.000 local
1923
Range-Separation Parameters
1924
---------------------------
1932
Grid used for XC integration: medium
1933
Radial quadrature: Mura-Knowles
1934
Angular quadrature: Lebedev.
1935
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1936
--- ---------- --------- --------- ---------
1939
Number of quadrature shells: 123
1940
Spatial weights used: Erf1
1942
Convergence Information
1943
-----------------------
1944
Convergence aids based upon iterative change in
1945
total energy or number of iterations.
1946
Levelshifting, if invoked, occurs when the
1947
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1948
DIIS, if invoked, will attempt to extrapolate
1949
using up to (NFOCK): 10 stored Fock matrices.
1951
Damping( 0%) Levelshifting(0.5) DIIS
1952
--------------- ------------------- ---------------
1953
dE on: start ASAP start
1954
dE off: 2 iters 30 iters 30 iters
1957
Screening Tolerance Information
1958
-------------------------------
1959
Density screening/tol_rho: 1.00D-10
1960
AO Gaussian exp screening on grid/accAOfunc: 14
1961
CD Gaussian exp screening on grid/accCDfunc: 20
1962
XC Gaussian exp screening on grid/accXCfunc: 20
1963
Schwarz screening/accCoul: 1.00D-08
1966
Superposition of Atomic Density Guess
1967
-------------------------------------
1969
Sum of atomic energies: -7231.25406038
1971
Non-variational initial energy
1972
------------------------------
1974
Total energy = -7231.254059
1975
1-e energy = -9930.471514
1976
2-e energy = 2699.217456
1980
Time after variat. SCF: 106.4
1981
Time prior to 1st pass: 106.4
1983
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
1984
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1985
Max. records in memory = 27 Max. recs in file = 56114
1988
Memory utilization after 1st SCF pass:
1989
Heap Space remaining (MW): 12.77 12774765
1990
Stack Space remaining (MW): 13.11 13106904
1992
convergence iter energy DeltaE RMS-Dens Diis-err time
1993
---------------- ----- ----------------- --------- --------- --------- ------
1994
d= 0,ls=0.0,diis 1 -7227.1992563577 -7.23D+03 7.63D-03 3.51D+00 112.2
1996
d= 0,ls=0.0,diis 2 -7227.2020642282 -2.81D-03 8.40D-04 3.15D-04 117.9
1997
d= 0,ls=0.0,diis 3 -7227.2020722643 -8.04D-06 9.61D-05 3.18D-06 123.7
1998
d= 0,ls=0.0,diis 4 -7227.2020726135 -3.49D-07 2.39D-05 2.80D-07 129.5
1999
d= 0,ls=0.0,diis 5 -7227.2020726369 -2.34D-08 3.36D-06 2.92D-09 135.2
2002
Total DFT energy = -7227.202072636915
2003
One electron energy = -9930.192513635657
2004
Coulomb energy = 2877.752229120276
2005
Exchange-Corr. energy = -174.761788121535
2006
Nuclear repulsion energy = 0.000000000000
2008
Numeric. integr. density = 54.000000037473
2010
Total iterative time = 28.8s
2014
DFT Final Molecular Orbital Analysis
2015
------------------------------------
2017
Vector 17 Occ=2.000000D+00 E=-5.604141D+00
2018
MO Center= -2.3D-16, 9.9D-17, -3.0D-16, r^2= 1.9D-01
2019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2020
----- ------------ --------------- ----- ------------ ---------------
2021
15 -0.862210 1 Xe pz 13 0.817162 1 Xe px
2022
12 -0.530167 1 Xe pz 10 0.502467 1 Xe px
2025
Vector 18 Occ=2.000000D+00 E=-5.604141D+00
2026
MO Center= 3.5D-16, 1.7D-16, -3.8D-17, r^2= 1.9D-01
2027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2028
----- ------------ --------------- ----- ------------ ---------------
2029
14 1.153904 1 Xe py 11 0.709527 1 Xe py
2030
13 0.232949 1 Xe px 8 -0.208128 1 Xe py
2033
Vector 19 Occ=2.000000D+00 E=-2.593554D+00
2034
MO Center= -3.2D-16, 2.4D-16, 4.3D-17, r^2= 2.5D-01
2035
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2036
----- ------------ --------------- ----- ------------ ---------------
2037
29 1.691829 1 Xe dxy 30 0.757537 1 Xe dxz
2038
23 -0.676359 1 Xe dxy 24 -0.302848 1 Xe dxz
2039
32 0.210488 1 Xe dyz
2041
Vector 20 Occ=2.000000D+00 E=-2.593554D+00
2042
MO Center= -3.4D-17, -1.4D-17, 2.7D-17, r^2= 2.5D-01
2043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2044
----- ------------ --------------- ----- ------------ ---------------
2045
30 1.613944 1 Xe dxz 29 -0.786916 1 Xe dxy
2046
24 -0.645222 1 Xe dxz 32 0.504446 1 Xe dyz
2047
23 0.314593 1 Xe dxy 26 -0.201667 1 Xe dyz
2049
Vector 21 Occ=2.000000D+00 E=-2.593554D+00
2050
MO Center= -5.3D-17, 1.7D-16, -4.6D-17, r^2= 2.5D-01
2051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2052
----- ------------ --------------- ----- ------------ ---------------
2053
32 1.784181 1 Xe dyz 26 -0.713279 1 Xe dyz
2054
30 -0.545864 1 Xe dxz 24 0.218225 1 Xe dxz
2056
Vector 22 Occ=2.000000D+00 E=-2.593554D+00
2057
MO Center= -4.6D-17, 3.2D-16, -2.0D-16, r^2= 2.5D-01
2058
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2059
----- ------------ --------------- ----- ------------ ---------------
2060
31 1.071687 1 Xe dyy 28 -0.626487 1 Xe dxx
2061
33 -0.445200 1 Xe dzz 25 -0.428438 1 Xe dyy
2062
22 0.250457 1 Xe dxx 27 0.177982 1 Xe dzz
2064
Vector 23 Occ=2.000000D+00 E=-2.593554D+00
2065
MO Center= -3.7D-16, -6.5D-17, 6.5D-16, r^2= 2.5D-01
2066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2067
----- ------------ --------------- ----- ------------ ---------------
2068
33 0.980344 1 Xe dzz 28 -0.876461 1 Xe dxx
2069
27 -0.391921 1 Xe dzz 22 0.350391 1 Xe dxx
2071
Vector 24 Occ=2.000000D+00 E=-8.731017D-01
2072
MO Center= -5.0D-16, 8.1D-16, 1.1D-15, r^2= 1.2D+00
2073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2074
----- ------------ --------------- ----- ------------ ---------------
2075
5 0.676399 1 Xe s 4 0.561013 1 Xe s
2076
6 -0.518099 1 Xe s 3 -0.278298 1 Xe s
2078
Vector 25 Occ=2.000000D+00 E=-4.291524D-01
2079
MO Center= -9.0D-16, 9.9D-16, -5.7D-16, r^2= 1.8D+00
2080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2081
----- ------------ --------------- ----- ------------ ---------------
2082
16 0.868300 1 Xe px 13 0.518822 1 Xe px
2083
17 -0.329556 1 Xe py 10 0.234219 1 Xe px
2084
19 0.229342 1 Xe px 14 -0.196915 1 Xe py
2086
Vector 26 Occ=2.000000D+00 E=-4.291524D-01
2087
MO Center= -1.1D-15, -2.5D-15, -2.1D-15, r^2= 1.8D+00
2088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2089
----- ------------ --------------- ----- ------------ ---------------
2090
17 0.728697 1 Xe py 18 0.541196 1 Xe pz
2091
14 0.435407 1 Xe py 15 0.323373 1 Xe pz
2092
16 0.217954 1 Xe px 11 0.196562 1 Xe py
2095
Vector 27 Occ=2.000000D+00 E=-4.291524D-01
2096
MO Center= 3.7D-16, 3.7D-16, -7.7D-16, r^2= 1.8D+00
2097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2098
----- ------------ --------------- ----- ------------ ---------------
2099
18 0.754757 1 Xe pz 17 -0.481446 1 Xe py
2100
15 0.450979 1 Xe pz 14 -0.287671 1 Xe py
2101
16 -0.264477 1 Xe px 12 0.203591 1 Xe pz
2102
21 0.199352 1 Xe pz 13 -0.158029 1 Xe px
2104
Vector 28 Occ=0.000000D+00 E= 2.823288D-01
2105
MO Center= 8.8D-14, -1.2D-13, -1.5D-13, r^2= 4.2D+00
2106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2107
----- ------------ --------------- ----- ------------ ---------------
2108
6 5.106254 1 Xe s 5 1.715541 1 Xe s
2109
34 -1.308428 1 Xe dxx 37 -1.308428 1 Xe dyy
2110
39 -1.308428 1 Xe dzz 4 0.782879 1 Xe s
2111
28 0.705125 1 Xe dxx 31 0.705125 1 Xe dyy
2112
33 0.705125 1 Xe dzz 3 -0.391710 1 Xe s
2114
Vector 29 Occ=0.000000D+00 E= 3.202308D-01
2115
MO Center= -1.2D-14, 7.2D-15, -1.6D-14, r^2= 5.0D+00
2116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2117
----- ------------ --------------- ----- ------------ ---------------
2118
19 -1.249850 1 Xe px 16 1.143126 1 Xe px
2119
13 0.462453 1 Xe px 21 -0.376410 1 Xe pz
2120
18 0.344269 1 Xe pz 20 -0.291651 1 Xe py
2121
17 0.266747 1 Xe py 10 0.197876 1 Xe px
2123
Vector 30 Occ=0.000000D+00 E= 3.202308D-01
2124
MO Center= -5.2D-15, 4.0D-14, -1.6D-14, r^2= 5.0D+00
2125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2126
----- ------------ --------------- ----- ------------ ---------------
2127
20 -1.196680 1 Xe py 17 1.094496 1 Xe py
2128
21 0.588580 1 Xe pz 18 -0.538322 1 Xe pz
2129
14 0.442780 1 Xe py 15 -0.217779 1 Xe pz
2132
Vector 31 Occ=0.000000D+00 E= 3.202308D-01
2133
MO Center= -7.4D-14, 8.0D-14, 1.8D-13, r^2= 5.0D+00
2134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2135
----- ------------ --------------- ----- ------------ ---------------
2136
21 -1.140508 1 Xe pz 18 1.043121 1 Xe pz
2137
20 -0.521312 1 Xe py 17 0.476798 1 Xe py
2138
19 0.465128 1 Xe px 16 -0.425411 1 Xe px
2139
15 0.421996 1 Xe pz 14 0.192889 1 Xe py
2140
12 0.180565 1 Xe pz 13 -0.172101 1 Xe px
2142
Vector 32 Occ=0.000000D+00 E= 4.525937D-01
2143
MO Center= 5.4D-15, -3.2D-15, 1.4D-14, r^2= 1.9D+00
2144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2145
----- ------------ --------------- ----- ------------ ---------------
2146
36 1.708033 1 Xe dxz 30 0.584373 1 Xe dxz
2147
35 -0.556853 1 Xe dxy 38 0.277021 1 Xe dyz
2148
24 -0.207915 1 Xe dxz 29 -0.190518 1 Xe dxy
2150
Vector 33 Occ=0.000000D+00 E= 4.525937D-01
2151
MO Center= -5.8D-16, -6.8D-15, -1.2D-15, r^2= 1.9D+00
2152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2153
----- ------------ --------------- ----- ------------ ---------------
2154
35 1.655685 1 Xe dxy 38 0.606701 1 Xe dyz
2155
29 0.566464 1 Xe dxy 36 0.441388 1 Xe dxz
2156
32 0.207572 1 Xe dyz 23 -0.201543 1 Xe dxy
2157
30 0.151013 1 Xe dxz
2159
Vector 34 Occ=0.000000D+00 E= 4.525937D-01
2160
MO Center= 1.9D-16, 2.4D-15, -3.3D-15, r^2= 1.9D+00
2161
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2162
----- ------------ --------------- ----- ------------ ---------------
2163
38 1.690969 1 Xe dyz 32 0.578535 1 Xe dyz
2164
35 -0.502816 1 Xe dxy 36 -0.438182 1 Xe dxz
2165
26 -0.205838 1 Xe dyz 29 -0.172030 1 Xe dxy
2167
Vector 35 Occ=0.000000D+00 E= 4.525937D-01
2168
MO Center= -5.3D-17, -1.5D-15, -5.5D-16, r^2= 1.9D+00
2169
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2170
----- ------------ --------------- ----- ------------ ---------------
2171
37 1.027125 1 Xe dyy 39 -0.700138 1 Xe dzz
2172
31 0.351413 1 Xe dyy 34 -0.326987 1 Xe dxx
2173
33 -0.239540 1 Xe dzz
2175
Vector 36 Occ=0.000000D+00 E= 4.525937D-01
2176
MO Center= -4.3D-16, 1.2D-16, -7.9D-16, r^2= 1.9D+00
2177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2178
----- ------------ --------------- ----- ------------ ---------------
2179
34 0.997236 1 Xe dxx 39 -0.781797 1 Xe dzz
2180
28 0.341187 1 Xe dxx 33 -0.267478 1 Xe dzz
2181
37 -0.215439 1 Xe dyy
2183
Vector 37 Occ=0.000000D+00 E= 1.335586D+00
2184
MO Center= 4.0D-16, -4.5D-16, -8.1D-16, r^2= 2.7D+00
2185
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2186
----- ------------ --------------- ----- ------------ ---------------
2187
6 5.731074 1 Xe s 34 -2.743366 1 Xe dxx
2188
37 -2.743366 1 Xe dyy 39 -2.743366 1 Xe dzz
2189
28 1.603546 1 Xe dxx 31 1.603546 1 Xe dyy
2190
33 1.603546 1 Xe dzz 5 -1.491410 1 Xe s
2191
4 1.444553 1 Xe s 2 -0.150145 1 Xe s
2194
Task times cpu: 31.9s wall: 32.0s
2206
int_init: cando_txs set to always be F
2207
Caching 1-el integrals
2211
SCF calculation type: DFT
2212
Wavefunction type: closed shell.
2214
No. of electrons : 54
2215
Alpha electrons : 27
2218
Spin multiplicity: 1
2219
Use of symmetry is: off; symmetry adaption is: off
2220
Maximum number of iterations: 30
2221
AO basis - number of functions: 39
2222
number of shells: 14
2223
Convergence on energy requested: 1.00D-06
2224
Convergence on density requested: 1.00D-05
2225
Convergence on gradient requested: 5.00D-04
2229
PerdewBurkeErnzerhof Exchange Functional 1.000
2233
Grid used for XC integration: medium
2234
Radial quadrature: Mura-Knowles
2235
Angular quadrature: Lebedev.
2236
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2237
--- ---------- --------- --------- ---------
2240
Number of quadrature shells: 123
2241
Spatial weights used: Erf1
2243
Convergence Information
2244
-----------------------
2245
Convergence aids based upon iterative change in
2246
total energy or number of iterations.
2247
Levelshifting, if invoked, occurs when the
2248
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2249
DIIS, if invoked, will attempt to extrapolate
2250
using up to (NFOCK): 10 stored Fock matrices.
2252
Damping( 0%) Levelshifting(0.5) DIIS
2253
--------------- ------------------- ---------------
2254
dE on: start ASAP start
2255
dE off: 2 iters 30 iters 30 iters
2258
Screening Tolerance Information
2259
-------------------------------
2260
Density screening/tol_rho: 1.00D-10
2261
AO Gaussian exp screening on grid/accAOfunc: 14
2262
CD Gaussian exp screening on grid/accCDfunc: 20
2263
XC Gaussian exp screening on grid/accXCfunc: 20
2264
Schwarz screening/accCoul: 1.00D-08
2267
Superposition of Atomic Density Guess
2268
-------------------------------------
2270
Sum of atomic energies: -7231.25406038
2272
Non-variational initial energy
2273
------------------------------
2275
Total energy = -7231.254059
2276
1-e energy = -9930.471514
2277
2-e energy = 2699.217456
2281
Time after variat. SCF: 138.3
2282
Time prior to 1st pass: 138.3
2284
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2285
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2286
Max. records in memory = 27 Max. recs in file = 56114
2289
Memory utilization after 1st SCF pass:
2290
Heap Space remaining (MW): 12.77 12774765
2291
Stack Space remaining (MW): 13.11 13106904
2293
convergence iter energy DeltaE RMS-Dens Diis-err time
2294
---------------- ----- ----------------- --------- --------- --------- ------
2295
d= 0,ls=0.0,diis 1 -7230.4783570306 -7.23D+03 1.37D-02 3.87D+00 142.5
2297
d= 0,ls=0.0,diis 2 -7230.4850217849 -6.66D-03 1.87D-03 1.77D-03 146.7
2298
d= 0,ls=0.0,diis 3 -7230.4850354032 -1.36D-05 1.32D-03 1.69D-04 150.9
2299
d= 0,ls=0.0,diis 4 -7230.4850402529 -4.85D-06 6.32D-04 1.25D-04 155.1
2300
d= 0,ls=0.0,diis 5 -7230.4850604279 -2.02D-05 1.36D-05 4.54D-08 159.4
2301
d= 0,ls=0.0,diis 6 -7230.4850604378 -9.91D-09 1.52D-07 5.20D-12 163.6
2304
Total DFT energy = -7230.485060437841
2305
One electron energy = -9929.906132254213
2306
Coulomb energy = 2877.450807689913
2307
Exchange-Corr. energy = -178.029735873540
2308
Nuclear repulsion energy = 0.000000000000
2310
Numeric. integr. density = 54.000000041371
2312
Total iterative time = 25.3s
2316
DFT Final Molecular Orbital Analysis
2317
------------------------------------
2319
Vector 17 Occ=2.000000D+00 E=-5.044283D+00
2320
MO Center= -5.4D-16, -4.6D-16, -1.1D-16, r^2= 1.9D-01
2321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2322
----- ------------ --------------- ----- ------------ ---------------
2323
13 1.066101 1 Xe px 10 0.656795 1 Xe px
2324
15 -0.472491 1 Xe pz 12 -0.291089 1 Xe pz
2325
14 0.228673 1 Xe py 7 -0.192747 1 Xe px
2327
Vector 18 Occ=2.000000D+00 E=-5.044283D+00
2328
MO Center= -3.7D-16, -1.7D-16, 1.2D-17, r^2= 1.9D-01
2329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2330
----- ------------ --------------- ----- ------------ ---------------
2331
15 1.087152 1 Xe pz 12 0.669764 1 Xe pz
2332
13 0.479702 1 Xe px 10 0.295531 1 Xe px
2335
Vector 19 Occ=2.000000D+00 E=-2.252919D+00
2336
MO Center= -1.9D-18, 2.9D-16, -3.4D-16, r^2= 2.5D-01
2337
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2338
----- ------------ --------------- ----- ------------ ---------------
2339
32 1.455016 1 Xe dyz 30 1.002101 1 Xe dxz
2340
29 0.599915 1 Xe dxy 26 -0.583670 1 Xe dyz
2341
24 -0.401986 1 Xe dxz 23 -0.240652 1 Xe dxy
2343
Vector 20 Occ=2.000000D+00 E=-2.252919D+00
2344
MO Center= -6.9D-16, 1.5D-16, -2.4D-16, r^2= 2.5D-01
2345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2346
----- ------------ --------------- ----- ------------ ---------------
2347
30 1.458162 1 Xe dxz 29 -1.002416 1 Xe dxy
2348
32 -0.590555 1 Xe dyz 24 -0.584932 1 Xe dxz
2349
23 0.402113 1 Xe dxy 26 0.236898 1 Xe dyz
2351
Vector 21 Occ=2.000000D+00 E=-2.252919D+00
2352
MO Center= -3.4D-16, -2.4D-16, 2.9D-16, r^2= 2.5D-01
2353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2354
----- ------------ --------------- ----- ------------ ---------------
2355
29 1.453331 1 Xe dxy 32 -1.007743 1 Xe dyz
2356
30 0.592388 1 Xe dxz 23 -0.582994 1 Xe dxy
2357
26 0.404250 1 Xe dyz 24 -0.237633 1 Xe dxz
2359
Vector 22 Occ=2.000000D+00 E=-2.252919D+00
2360
MO Center= 4.7D-16, 2.3D-16, -6.7D-17, r^2= 2.5D-01
2361
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2362
----- ------------ --------------- ----- ------------ ---------------
2363
28 1.054999 1 Xe dxx 31 -0.714405 1 Xe dyy
2364
22 -0.423206 1 Xe dxx 33 -0.340594 1 Xe dzz
2365
25 0.286579 1 Xe dyy
2367
Vector 23 Occ=2.000000D+00 E=-2.252919D+00
2368
MO Center= -9.1D-18, 6.1D-16, 1.1D-17, r^2= 2.5D-01
2369
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2370
----- ------------ --------------- ----- ------------ ---------------
2371
33 1.021878 1 Xe dzz 31 -0.805357 1 Xe dyy
2372
27 -0.409920 1 Xe dzz 25 0.323064 1 Xe dyy
2373
28 -0.216522 1 Xe dxx
2375
Vector 24 Occ=2.000000D+00 E=-6.278907D-01
2376
MO Center= 1.6D-16, 5.7D-17, 2.6D-15, r^2= 1.2D+00
2377
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2378
----- ------------ --------------- ----- ------------ ---------------
2379
5 0.696212 1 Xe s 4 0.623102 1 Xe s
2380
6 -0.461081 1 Xe s 3 -0.287277 1 Xe s
2382
Vector 25 Occ=2.000000D+00 E=-2.687240D-01
2383
MO Center= -5.3D-15, 3.1D-14, -1.3D-14, r^2= 1.8D+00
2384
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2385
----- ------------ --------------- ----- ------------ ---------------
2386
16 0.774376 1 Xe px 17 0.495218 1 Xe py
2387
13 0.464673 1 Xe px 14 0.297161 1 Xe py
2388
19 0.217571 1 Xe px 10 0.210403 1 Xe px
2390
Vector 26 Occ=2.000000D+00 E=-2.687240D-01
2391
MO Center= 3.8D-15, -1.2D-15, -1.3D-15, r^2= 1.8D+00
2392
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2393
----- ------------ --------------- ----- ------------ ---------------
2394
18 0.907562 1 Xe pz 15 0.544592 1 Xe pz
2395
21 0.254991 1 Xe pz 12 0.246590 1 Xe pz
2397
Vector 27 Occ=2.000000D+00 E=-2.687240D-01
2398
MO Center= -7.2D-16, -6.2D-16, 2.0D-16, r^2= 1.8D+00
2399
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2400
----- ------------ --------------- ----- ------------ ---------------
2401
17 0.773094 1 Xe py 16 -0.480828 1 Xe px
2402
14 0.463904 1 Xe py 13 -0.288526 1 Xe px
2403
20 0.217210 1 Xe py 11 0.210054 1 Xe py
2405
Vector 28 Occ=0.000000D+00 E= 1.667720D-01
2406
MO Center= 1.2D-13, -3.2D-15, -3.7D-14, r^2= 4.2D+00
2407
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2408
----- ------------ --------------- ----- ------------ ---------------
2409
6 4.965934 1 Xe s 5 1.733984 1 Xe s
2410
34 -1.238324 1 Xe dxx 37 -1.238324 1 Xe dyy
2411
39 -1.238324 1 Xe dzz 4 0.754530 1 Xe s
2412
28 0.673554 1 Xe dxx 31 0.673554 1 Xe dyy
2413
33 0.673554 1 Xe dzz 3 -0.389489 1 Xe s
2415
Vector 29 Occ=0.000000D+00 E= 2.017071D-01
2416
MO Center= -5.1D-15, -8.3D-15, -4.0D-15, r^2= 5.0D+00
2417
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2418
----- ------------ --------------- ----- ------------ ---------------
2419
20 -1.272660 1 Xe py 17 1.174312 1 Xe py
2420
14 0.477135 1 Xe py 21 -0.396742 1 Xe pz
2421
18 0.366083 1 Xe pz 11 0.204861 1 Xe py
2423
Vector 30 Occ=0.000000D+00 E= 2.017071D-01
2424
MO Center= -1.3D-13, 1.8D-14, -2.4D-14, r^2= 5.0D+00
2425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2426
----- ------------ --------------- ----- ------------ ---------------
2427
19 -1.310152 1 Xe px 16 1.208906 1 Xe px
2428
13 0.491191 1 Xe px 21 -0.213659 1 Xe pz
2429
10 0.210896 1 Xe px 18 0.197148 1 Xe pz
2431
Vector 31 Occ=0.000000D+00 E= 2.017071D-01
2432
MO Center= -1.1D-14, -2.0D-14, 5.8D-14, r^2= 5.0D+00
2433
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2434
----- ------------ --------------- ----- ------------ ---------------
2435
21 -1.256781 1 Xe pz 18 1.159660 1 Xe pz
2436
15 0.471182 1 Xe pz 20 0.377471 1 Xe py
2437
17 -0.348301 1 Xe py 19 0.246111 1 Xe px
2438
16 -0.227092 1 Xe px 12 0.202304 1 Xe pz
2440
Vector 32 Occ=0.000000D+00 E= 3.057689D-01
2441
MO Center= 1.6D-14, -1.2D-14, 2.0D-14, r^2= 1.9D+00
2442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2443
----- ------------ --------------- ----- ------------ ---------------
2444
36 0.951090 1 Xe dxz 35 -0.822002 1 Xe dxy
2445
37 -0.731630 1 Xe dyy 34 0.366333 1 Xe dxx
2446
39 0.365296 1 Xe dzz 38 -0.343602 1 Xe dyz
2447
30 0.325663 1 Xe dxz 29 -0.281462 1 Xe dxy
2448
31 -0.250517 1 Xe dyy
2450
Vector 33 Occ=0.000000D+00 E= 3.057689D-01
2451
MO Center= -3.5D-15, 6.0D-16, 3.6D-15, r^2= 1.9D+00
2452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2453
----- ------------ --------------- ----- ------------ ---------------
2454
36 1.251601 1 Xe dxz 38 -0.849235 1 Xe dyz
2455
37 0.544676 1 Xe dyy 30 0.428560 1 Xe dxz
2456
35 0.348846 1 Xe dxy 39 -0.306814 1 Xe dzz
2457
32 -0.290787 1 Xe dyz 34 -0.237861 1 Xe dxx
2458
31 0.186502 1 Xe dyy 24 -0.152954 1 Xe dxz
2460
Vector 34 Occ=0.000000D+00 E= 3.057689D-01
2461
MO Center= 3.4D-16, -7.8D-16, -1.1D-15, r^2= 1.9D+00
2462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2463
----- ------------ --------------- ----- ------------ ---------------
2464
35 1.240124 1 Xe dxy 38 -0.961011 1 Xe dyz
2465
37 -0.473962 1 Xe dyy 29 0.424631 1 Xe dxy
2466
36 -0.368975 1 Xe dxz 32 -0.329060 1 Xe dyz
2467
39 0.327334 1 Xe dzz 31 -0.162289 1 Xe dyy
2468
23 -0.151551 1 Xe dxy
2470
Vector 35 Occ=0.000000D+00 E= 3.057689D-01
2471
MO Center= 6.8D-15, -3.5D-15, -5.0D-15, r^2= 1.9D+00
2472
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2473
----- ------------ --------------- ----- ------------ ---------------
2474
39 -0.796646 1 Xe dzz 34 0.751111 1 Xe dxx
2475
38 -0.694670 1 Xe dyz 36 -0.501821 1 Xe dxz
2476
35 -0.409885 1 Xe dxy 33 -0.272780 1 Xe dzz
2477
28 0.257188 1 Xe dxx 32 -0.237862 1 Xe dyz
2478
30 -0.171828 1 Xe dxz
2480
Vector 36 Occ=0.000000D+00 E= 3.057689D-01
2481
MO Center= 2.3D-15, 1.7D-15, 3.5D-16, r^2= 1.9D+00
2482
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2483
----- ------------ --------------- ----- ------------ ---------------
2484
38 1.028979 1 Xe dyz 35 0.894916 1 Xe dxy
2485
36 0.667177 1 Xe dxz 34 0.570039 1 Xe dxx
2486
39 -0.363346 1 Xe dzz 32 0.352332 1 Xe dyz
2487
29 0.306428 1 Xe dxy 30 0.228448 1 Xe dxz
2488
37 -0.206693 1 Xe dyy 28 0.195187 1 Xe dxx
2490
Vector 37 Occ=0.000000D+00 E= 1.148363D+00
2491
MO Center= -1.4D-16, -4.2D-16, 7.3D-16, r^2= 2.8D+00
2492
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2493
----- ------------ --------------- ----- ------------ ---------------
2494
6 5.809503 1 Xe s 34 -2.743538 1 Xe dxx
2495
37 -2.743538 1 Xe dyy 39 -2.743538 1 Xe dzz
2496
28 1.505557 1 Xe dxx 31 1.505557 1 Xe dyy
2497
33 1.505557 1 Xe dzz 5 -1.354944 1 Xe s
2498
4 1.256778 1 Xe s 2 -0.153602 1 Xe s
2501
Task times cpu: 28.4s wall: 28.4s
2513
int_init: cando_txs set to always be F
2514
Caching 1-el integrals
2518
SCF calculation type: DFT
2519
Wavefunction type: closed shell.
2521
No. of electrons : 54
2522
Alpha electrons : 27
2525
Spin multiplicity: 1
2526
Use of symmetry is: off; symmetry adaption is: off
2527
Maximum number of iterations: 30
2528
AO basis - number of functions: 39
2529
number of shells: 14
2530
Convergence on energy requested: 1.00D-06
2531
Convergence on density requested: 1.00D-05
2532
Convergence on gradient requested: 5.00D-04
2536
RevPBE Exchange Functional 1.000
2540
Grid used for XC integration: medium
2541
Radial quadrature: Mura-Knowles
2542
Angular quadrature: Lebedev.
2543
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2544
--- ---------- --------- --------- ---------
2547
Number of quadrature shells: 123
2548
Spatial weights used: Erf1
2550
Convergence Information
2551
-----------------------
2552
Convergence aids based upon iterative change in
2553
total energy or number of iterations.
2554
Levelshifting, if invoked, occurs when the
2555
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2556
DIIS, if invoked, will attempt to extrapolate
2557
using up to (NFOCK): 10 stored Fock matrices.
2559
Damping( 0%) Levelshifting(0.5) DIIS
2560
--------------- ------------------- ---------------
2561
dE on: start ASAP start
2562
dE off: 2 iters 30 iters 30 iters
2565
Screening Tolerance Information
2566
-------------------------------
2567
Density screening/tol_rho: 1.00D-10
2568
AO Gaussian exp screening on grid/accAOfunc: 14
2569
CD Gaussian exp screening on grid/accCDfunc: 20
2570
XC Gaussian exp screening on grid/accXCfunc: 20
2571
Schwarz screening/accCoul: 1.00D-08
2574
Superposition of Atomic Density Guess
2575
-------------------------------------
2577
Sum of atomic energies: -7231.25406038
2579
Non-variational initial energy
2580
------------------------------
2582
Total energy = -7231.254059
2583
1-e energy = -9930.471514
2584
2-e energy = 2699.217456
2588
Time after variat. SCF: 166.7
2589
Time prior to 1st pass: 166.7
2591
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2592
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2593
Max. records in memory = 27 Max. recs in file = 56114
2596
Memory utilization after 1st SCF pass:
2597
Heap Space remaining (MW): 12.77 12774765
2598
Stack Space remaining (MW): 13.11 13106904
2600
convergence iter energy DeltaE RMS-Dens Diis-err time
2601
---------------- ----- ----------------- --------- --------- --------- ------
2602
d= 0,ls=0.0,diis 1 -7230.7060030014 -7.23D+03 1.35D-02 3.48D+00 170.9
2604
d= 0,ls=0.0,diis 2 -7230.7121296826 -6.13D-03 1.63D-03 1.56D-03 175.1
2605
d= 0,ls=0.0,diis 3 -7230.7121412048 -1.15D-05 1.09D-03 1.18D-04 179.3
2606
d= 0,ls=0.0,diis 4 -7230.7121448735 -3.67D-06 5.18D-04 8.35D-05 183.5
2607
d= 0,ls=0.0,diis 5 -7230.7121582545 -1.34D-05 1.31D-05 4.26D-08 187.7
2608
d= 0,ls=0.0,diis 6 -7230.7121582637 -9.22D-09 1.37D-07 4.04D-12 191.9
2611
Total DFT energy = -7230.712158263746
2612
One electron energy = -9929.978062390033
2613
Coulomb energy = 2877.526226506621
2614
Exchange-Corr. energy = -178.260322380334
2615
Nuclear repulsion energy = 0.000000000000
2617
Numeric. integr. density = 54.000000040971
2619
Total iterative time = 25.2s
2623
DFT Final Molecular Orbital Analysis
2624
------------------------------------
2626
Vector 17 Occ=2.000000D+00 E=-5.043689D+00
2627
MO Center= -1.8D-17, -1.2D-16, -1.9D-16, r^2= 1.9D-01
2628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2629
----- ------------ --------------- ----- ------------ ---------------
2630
15 1.003087 1 Xe pz 14 -0.624118 1 Xe py
2631
12 0.617879 1 Xe pz 11 -0.384442 1 Xe py
2634
Vector 18 Occ=2.000000D+00 E=-5.043689D+00
2635
MO Center= -2.4D-16, 8.5D-17, -1.3D-16, r^2= 1.9D-01
2636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2637
----- ------------ --------------- ----- ------------ ---------------
2638
13 0.966133 1 Xe px 10 0.595116 1 Xe px
2639
14 -0.524832 1 Xe py 15 -0.451220 1 Xe pz
2640
11 -0.323285 1 Xe py 12 -0.277941 1 Xe pz
2643
Vector 19 Occ=2.000000D+00 E=-2.251213D+00
2644
MO Center= -6.1D-17, 1.8D-16, -1.6D-17, r^2= 2.5D-01
2645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2646
----- ------------ --------------- ----- ------------ ---------------
2647
29 1.854333 1 Xe dxy 23 -0.743748 1 Xe dxy
2648
30 -0.186731 1 Xe dxz
2650
Vector 20 Occ=2.000000D+00 E=-2.251213D+00
2651
MO Center= 5.5D-16, 1.1D-16, -1.9D-17, r^2= 2.5D-01
2652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2653
----- ------------ --------------- ----- ------------ ---------------
2654
30 1.811901 1 Xe dxz 24 -0.726729 1 Xe dxz
2655
32 0.392449 1 Xe dyz 29 0.201686 1 Xe dxy
2656
26 -0.157406 1 Xe dyz
2658
Vector 21 Occ=2.000000D+00 E=-2.251213D+00
2659
MO Center= -2.4D-16, 1.2D-15, 8.0D-16, r^2= 2.5D-01
2660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2661
----- ------------ --------------- ----- ------------ ---------------
2662
32 1.818588 1 Xe dyz 26 -0.729411 1 Xe dyz
2663
30 -0.402763 1 Xe dxz 24 0.161543 1 Xe dxz
2665
Vector 22 Occ=2.000000D+00 E=-2.251213D+00
2666
MO Center= 9.8D-17, -9.2D-17, -2.8D-17, r^2= 2.5D-01
2667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2668
----- ------------ --------------- ----- ------------ ---------------
2669
28 1.066034 1 Xe dxx 31 -0.654406 1 Xe dyy
2670
22 -0.427572 1 Xe dxx 33 -0.411627 1 Xe dzz
2671
25 0.262474 1 Xe dyy 27 0.165098 1 Xe dzz
2673
Vector 23 Occ=2.000000D+00 E=-2.251213D+00
2674
MO Center= 6.7D-17, -1.2D-16, 2.6D-16, r^2= 2.5D-01
2675
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2676
----- ------------ --------------- ----- ------------ ---------------
2677
33 0.995441 1 Xe dzz 31 -0.854214 1 Xe dyy
2678
27 -0.399258 1 Xe dzz 25 0.342614 1 Xe dyy
2680
Vector 24 Occ=2.000000D+00 E=-6.258889D-01
2681
MO Center= -2.0D-15, -2.5D-15, -1.7D-15, r^2= 1.2D+00
2682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2683
----- ------------ --------------- ----- ------------ ---------------
2684
5 0.695095 1 Xe s 4 0.621195 1 Xe s
2685
6 -0.452687 1 Xe s 3 -0.286722 1 Xe s
2687
Vector 25 Occ=2.000000D+00 E=-2.672778D-01
2688
MO Center= -8.6D-15, 4.2D-15, -3.4D-15, r^2= 1.8D+00
2689
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2690
----- ------------ --------------- ----- ------------ ---------------
2691
17 0.784674 1 Xe py 14 0.470505 1 Xe py
2692
16 -0.371318 1 Xe px 18 -0.314079 1 Xe pz
2693
13 -0.222649 1 Xe px 20 0.219121 1 Xe py
2694
11 0.212986 1 Xe py 15 -0.188328 1 Xe pz
2696
Vector 26 Occ=2.000000D+00 E=-2.672778D-01
2697
MO Center= -6.8D-16, -2.4D-15, 6.6D-16, r^2= 1.8D+00
2698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2699
----- ------------ --------------- ----- ------------ ---------------
2700
16 0.789856 1 Xe px 13 0.473612 1 Xe px
2701
18 -0.433982 1 Xe pz 15 -0.260223 1 Xe pz
2702
19 0.220568 1 Xe px 10 0.214393 1 Xe px
2705
Vector 27 Occ=2.000000D+00 E=-2.672778D-01
2706
MO Center= -9.1D-15, -2.1D-14, -5.3D-16, r^2= 1.8D+00
2707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2708
----- ------------ --------------- ----- ------------ ---------------
2709
18 0.751832 1 Xe pz 15 0.450812 1 Xe pz
2710
17 0.443281 1 Xe py 16 0.300812 1 Xe px
2711
14 0.265800 1 Xe py 21 0.209949 1 Xe pz
2712
12 0.204072 1 Xe pz 13 0.180372 1 Xe px
2714
Vector 28 Occ=0.000000D+00 E= 1.720230D-01
2715
MO Center= 2.2D-13, 9.4D-14, -2.8D-14, r^2= 4.2D+00
2716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2717
----- ------------ --------------- ----- ------------ ---------------
2718
6 4.962589 1 Xe s 5 1.735201 1 Xe s
2719
34 -1.236734 1 Xe dxx 37 -1.236734 1 Xe dyy
2720
39 -1.236734 1 Xe dzz 4 0.752874 1 Xe s
2721
28 0.672219 1 Xe dxx 31 0.672219 1 Xe dyy
2722
33 0.672219 1 Xe dzz 3 -0.389450 1 Xe s
2724
Vector 29 Occ=0.000000D+00 E= 2.048858D-01
2725
MO Center= -9.3D-14, -1.7D-13, 2.5D-15, r^2= 5.0D+00
2726
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2727
----- ------------ --------------- ----- ------------ ---------------
2728
20 -1.230117 1 Xe py 17 1.134051 1 Xe py
2729
19 -0.518615 1 Xe px 16 0.478114 1 Xe px
2730
14 0.460495 1 Xe py 11 0.197661 1 Xe py
2733
Vector 30 Occ=0.000000D+00 E= 2.048858D-01
2734
MO Center= -3.8D-14, 8.2D-15, -5.9D-14, r^2= 5.0D+00
2735
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2736
----- ------------ --------------- ----- ------------ ---------------
2737
21 -1.089884 1 Xe pz 18 1.004769 1 Xe pz
2738
19 -0.720856 1 Xe px 16 0.664561 1 Xe px
2739
15 0.407999 1 Xe pz 20 0.275173 1 Xe py
2740
13 0.269853 1 Xe px 17 -0.253683 1 Xe py
2743
Vector 31 Occ=0.000000D+00 E= 2.048858D-01
2744
MO Center= -1.1D-13, 4.1D-14, 9.7D-14, r^2= 5.0D+00
2745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2746
----- ------------ --------------- ----- ------------ ---------------
2747
19 -0.997299 1 Xe px 16 0.919415 1 Xe px
2748
21 0.770910 1 Xe pz 18 -0.710706 1 Xe pz
2749
20 0.440788 1 Xe py 17 -0.406365 1 Xe py
2750
13 0.373340 1 Xe px 15 -0.288591 1 Xe pz
2751
14 -0.165009 1 Xe py 10 0.160251 1 Xe px
2753
Vector 32 Occ=0.000000D+00 E= 3.058874D-01
2754
MO Center= 6.7D-15, 6.5D-16, -2.8D-15, r^2= 1.9D+00
2755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2756
----- ------------ --------------- ----- ------------ ---------------
2757
36 1.729104 1 Xe dxz 30 0.591807 1 Xe dxz
2758
35 0.439067 1 Xe dxy 38 0.219824 1 Xe dyz
2759
24 -0.211178 1 Xe dxz 37 0.152784 1 Xe dyy
2760
29 0.150276 1 Xe dxy
2762
Vector 33 Occ=0.000000D+00 E= 3.058874D-01
2763
MO Center= 2.7D-15, -2.1D-15, -5.4D-15, r^2= 1.9D+00
2764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2765
----- ------------ --------------- ----- ------------ ---------------
2766
38 1.695650 1 Xe dyz 35 -0.587720 1 Xe dxy
2767
32 0.580357 1 Xe dyz 26 -0.207093 1 Xe dyz
2768
29 -0.201154 1 Xe dxy
2770
Vector 34 Occ=0.000000D+00 E= 3.058874D-01
2771
MO Center= 4.0D-14, 4.3D-14, 7.1D-16, r^2= 1.9D+00
2772
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2773
----- ------------ --------------- ----- ------------ ---------------
2774
35 1.640924 1 Xe dxy 38 0.576987 1 Xe dyz
2775
29 0.561626 1 Xe dxy 36 -0.462003 1 Xe dxz
2776
23 -0.200409 1 Xe dxy 32 0.197481 1 Xe dyz
2777
30 -0.158126 1 Xe dxz
2779
Vector 35 Occ=0.000000D+00 E= 3.058874D-01
2780
MO Center= -3.4D-15, 3.2D-15, -3.8D-15, r^2= 1.9D+00
2781
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2782
----- ------------ --------------- ----- ------------ ---------------
2783
37 1.025841 1 Xe dyy 39 -0.580476 1 Xe dzz
2784
34 -0.445365 1 Xe dxx 31 0.351107 1 Xe dyy
2785
36 -0.273507 1 Xe dxz 33 -0.198675 1 Xe dzz
2786
38 -0.197550 1 Xe dyz 28 -0.152432 1 Xe dxx
2788
Vector 36 Occ=0.000000D+00 E= 3.058874D-01
2789
MO Center= -3.9D-15, 9.5D-16, 1.3D-15, r^2= 1.9D+00
2790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2791
----- ------------ --------------- ----- ------------ ---------------
2792
34 0.922492 1 Xe dxx 39 -0.870274 1 Xe dzz
2793
28 0.315734 1 Xe dxx 33 -0.297862 1 Xe dzz
2794
35 -0.241475 1 Xe dxy
2796
Vector 37 Occ=0.000000D+00 E= 1.150899D+00
2797
MO Center= -1.2D-15, -2.8D-16, 7.3D-16, r^2= 2.8D+00
2798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2799
----- ------------ --------------- ----- ------------ ---------------
2800
6 5.813424 1 Xe s 34 -2.744531 1 Xe dxx
2801
37 -2.744531 1 Xe dyy 39 -2.744531 1 Xe dzz
2802
28 1.507117 1 Xe dxx 31 1.507117 1 Xe dyy
2803
33 1.507117 1 Xe dzz 5 -1.356134 1 Xe s
2804
4 1.258465 1 Xe s 2 -0.153697 1 Xe s
2807
Task times cpu: 28.3s wall: 28.4s
2819
int_init: cando_txs set to always be F
2820
Caching 1-el integrals
2824
SCF calculation type: DFT
2825
Wavefunction type: closed shell.
2827
No. of electrons : 54
2828
Alpha electrons : 27
2831
Spin multiplicity: 1
2832
Use of symmetry is: off; symmetry adaption is: off
2833
Maximum number of iterations: 30
2834
AO basis - number of functions: 39
2835
number of shells: 14
2836
Convergence on energy requested: 1.00D-06
2837
Convergence on density requested: 1.00D-05
2838
Convergence on gradient requested: 5.00D-04
2842
RPBE Exchange Functional 1.000
2846
Grid used for XC integration: medium
2847
Radial quadrature: Mura-Knowles
2848
Angular quadrature: Lebedev.
2849
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
2850
--- ---------- --------- --------- ---------
2853
Number of quadrature shells: 123
2854
Spatial weights used: Erf1
2856
Convergence Information
2857
-----------------------
2858
Convergence aids based upon iterative change in
2859
total energy or number of iterations.
2860
Levelshifting, if invoked, occurs when the
2861
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
2862
DIIS, if invoked, will attempt to extrapolate
2863
using up to (NFOCK): 10 stored Fock matrices.
2865
Damping( 0%) Levelshifting(0.5) DIIS
2866
--------------- ------------------- ---------------
2867
dE on: start ASAP start
2868
dE off: 2 iters 30 iters 30 iters
2871
Screening Tolerance Information
2872
-------------------------------
2873
Density screening/tol_rho: 1.00D-10
2874
AO Gaussian exp screening on grid/accAOfunc: 14
2875
CD Gaussian exp screening on grid/accCDfunc: 20
2876
XC Gaussian exp screening on grid/accXCfunc: 20
2877
Schwarz screening/accCoul: 1.00D-08
2880
Superposition of Atomic Density Guess
2881
-------------------------------------
2883
Sum of atomic energies: -7231.25406038
2885
Non-variational initial energy
2886
------------------------------
2888
Total energy = -7231.254059
2889
1-e energy = -9930.471514
2890
2-e energy = 2699.217456
2894
Time after variat. SCF: 195.0
2895
Time prior to 1st pass: 195.0
2897
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
2898
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2899
Max. records in memory = 27 Max. recs in file = 56114
2902
Memory utilization after 1st SCF pass:
2903
Heap Space remaining (MW): 12.77 12774765
2904
Stack Space remaining (MW): 13.11 13106904
2906
convergence iter energy DeltaE RMS-Dens Diis-err time
2907
---------------- ----- ----------------- --------- --------- --------- ------
2908
d= 0,ls=0.0,diis 1 -7230.7941675368 -7.23D+03 1.34D-02 3.33D+00 199.3
2910
d= 0,ls=0.0,diis 2 -7230.8001809446 -6.01D-03 2.01D-03 1.66D-03 203.5
2911
d= 0,ls=0.0,diis 3 -7230.8001956219 -1.47D-05 1.50D-03 2.10D-04 207.7
2912
d= 0,ls=0.0,diis 4 -7230.8002014810 -5.86D-06 7.18D-04 1.60D-04 211.9
2913
d= 0,ls=0.0,diis 5 -7230.8002276424 -2.62D-05 1.18D-05 3.35D-08 216.1
2914
d= 0,ls=0.0,diis 6 -7230.8002276497 -7.36D-09 1.67D-07 5.81D-12 220.3
2917
Total DFT energy = -7230.800227649745
2918
One electron energy = -9929.920766557774
2919
Coulomb energy = 2877.468100774391
2920
Exchange-Corr. energy = -178.347561866362
2921
Nuclear repulsion energy = 0.000000000000
2923
Numeric. integr. density = 54.000000041322
2925
Total iterative time = 25.2s
2929
DFT Final Molecular Orbital Analysis
2930
------------------------------------
2932
Vector 17 Occ=2.000000D+00 E=-5.045069D+00
2933
MO Center= 2.6D-16, 4.3D-16, 2.1D-16, r^2= 1.9D-01
2934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2935
----- ------------ --------------- ----- ------------ ---------------
2936
15 0.945209 1 Xe pz 13 0.687723 1 Xe px
2937
12 0.582189 1 Xe pz 10 0.423594 1 Xe px
2938
14 0.215041 1 Xe py 9 -0.170841 1 Xe pz
2940
Vector 18 Occ=2.000000D+00 E=-5.045069D+00
2941
MO Center= 2.1D-17, 9.0D-16, 3.5D-16, r^2= 1.9D-01
2942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2943
----- ------------ --------------- ----- ------------ ---------------
2944
14 0.855174 1 Xe py 15 -0.603931 1 Xe pz
2945
13 0.562645 1 Xe px 11 0.526733 1 Xe py
2946
12 -0.371983 1 Xe pz 10 0.346554 1 Xe px
2949
Vector 19 Occ=2.000000D+00 E=-2.252111D+00
2950
MO Center= -3.6D-16, -5.2D-17, 1.5D-16, r^2= 2.5D-01
2951
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2952
----- ------------ --------------- ----- ------------ ---------------
2953
29 1.701282 1 Xe dxy 32 -0.738505 1 Xe dyz
2954
23 -0.682320 1 Xe dxy 26 0.296186 1 Xe dyz
2955
30 0.204043 1 Xe dxz
2957
Vector 20 Occ=2.000000D+00 E=-2.252111D+00
2958
MO Center= -5.5D-17, -3.1D-19, -1.4D-16, r^2= 2.5D-01
2959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2960
----- ------------ --------------- ----- ------------ ---------------
2961
32 1.713571 1 Xe dyz 29 0.735086 1 Xe dxy
2962
26 -0.687248 1 Xe dyz 23 -0.294815 1 Xe dxy
2964
Vector 21 Occ=2.000000D+00 E=-2.252111D+00
2965
MO Center= -1.2D-16, 8.4D-18, -1.1D-16, r^2= 2.5D-01
2966
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2967
----- ------------ --------------- ----- ------------ ---------------
2968
30 1.852980 1 Xe dxz 24 -0.743160 1 Xe dxz
2969
29 -0.215683 1 Xe dxy
2971
Vector 22 Occ=2.000000D+00 E=-2.252111D+00
2972
MO Center= 1.4D-16, -2.9D-16, -6.6D-17, r^2= 2.5D-01
2973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2974
----- ------------ --------------- ----- ------------ ---------------
2975
28 1.075005 1 Xe dxx 31 -0.596820 1 Xe dyy
2976
33 -0.478186 1 Xe dzz 22 -0.431144 1 Xe dxx
2977
25 0.239362 1 Xe dyy 27 0.191782 1 Xe dzz
2979
Vector 23 Occ=2.000000D+00 E=-2.252111D+00
2980
MO Center= -3.9D-17, -6.1D-16, -8.3D-17, r^2= 2.5D-01
2981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2982
----- ------------ --------------- ----- ------------ ---------------
2983
33 -0.965251 1 Xe dzz 31 0.896577 1 Xe dyy
2984
27 0.387126 1 Xe dzz 25 -0.359583 1 Xe dyy
2986
Vector 24 Occ=2.000000D+00 E=-6.259506D-01
2987
MO Center= -4.0D-15, -1.3D-15, 1.3D-15, r^2= 1.2D+00
2988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2989
----- ------------ --------------- ----- ------------ ---------------
2990
5 0.696174 1 Xe s 4 0.619036 1 Xe s
2991
6 -0.451098 1 Xe s 3 -0.286605 1 Xe s
2993
Vector 25 Occ=2.000000D+00 E=-2.674405D-01
2994
MO Center= 3.2D-15, -2.0D-15, -2.5D-15, r^2= 1.8D+00
2995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2996
----- ------------ --------------- ----- ------------ ---------------
2997
17 -0.612991 1 Xe py 16 0.599796 1 Xe px
2998
14 -0.367633 1 Xe py 13 0.359720 1 Xe px
2999
18 -0.338895 1 Xe pz 15 -0.203248 1 Xe pz
3000
20 -0.172098 1 Xe py 19 0.168393 1 Xe px
3001
11 -0.166408 1 Xe py 10 0.162826 1 Xe px
3003
Vector 26 Occ=2.000000D+00 E=-2.674405D-01
3004
MO Center= 1.2D-14, -1.9D-15, -8.3D-15, r^2= 1.8D+00
3005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3006
----- ------------ --------------- ----- ------------ ---------------
3007
16 0.660507 1 Xe px 17 0.643482 1 Xe py
3008
13 0.396130 1 Xe px 14 0.385919 1 Xe py
3009
19 0.185438 1 Xe px 20 0.180658 1 Xe py
3010
10 0.179307 1 Xe px 11 0.174686 1 Xe py
3012
Vector 27 Occ=2.000000D+00 E=-2.674405D-01
3013
MO Center= -1.0D-15, 7.1D-17, 4.1D-15, r^2= 1.8D+00
3014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3015
----- ------------ --------------- ----- ------------ ---------------
3016
18 0.857606 1 Xe pz 15 0.514338 1 Xe pz
3017
17 -0.246042 1 Xe py 21 0.240774 1 Xe pz
3018
12 0.232814 1 Xe pz 16 0.233107 1 Xe px
3020
Vector 28 Occ=0.000000D+00 E= 1.711009D-01
3021
MO Center= -1.2D-13, 2.6D-13, -1.3D-13, r^2= 4.2D+00
3022
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3023
----- ------------ --------------- ----- ------------ ---------------
3024
6 4.982083 1 Xe s 5 1.727886 1 Xe s
3025
34 -1.246236 1 Xe dxx 37 -1.246236 1 Xe dyy
3026
39 -1.246236 1 Xe dzz 4 0.764162 1 Xe s
3027
28 0.680964 1 Xe dxx 31 0.680964 1 Xe dyy
3028
33 0.680964 1 Xe dzz 3 -0.389362 1 Xe s
3030
Vector 29 Occ=0.000000D+00 E= 2.017084D-01
3031
MO Center= 1.2D-13, -7.8D-14, -5.7D-14, r^2= 5.0D+00
3032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3033
----- ------------ --------------- ----- ------------ ---------------
3034
19 -1.060454 1 Xe px 16 0.978398 1 Xe px
3035
20 0.622989 1 Xe py 17 -0.574783 1 Xe py
3036
21 0.519570 1 Xe pz 18 -0.479367 1 Xe pz
3037
13 0.397357 1 Xe px 14 -0.233437 1 Xe py
3038
15 -0.194685 1 Xe pz 10 0.170551 1 Xe px
3040
Vector 30 Occ=0.000000D+00 E= 2.017084D-01
3041
MO Center= 4.8D-14, 2.9D-14, 7.2D-14, r^2= 5.0D+00
3042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3043
----- ------------ --------------- ----- ------------ ---------------
3044
21 -1.070481 1 Xe pz 18 0.987649 1 Xe pz
3045
19 -0.722918 1 Xe px 16 0.666979 1 Xe px
3046
15 0.401114 1 Xe pz 20 -0.337776 1 Xe py
3047
17 0.311640 1 Xe py 13 0.270880 1 Xe px
3050
Vector 31 Occ=0.000000D+00 E= 2.017084D-01
3051
MO Center= -7.4D-14, -2.0D-13, 1.1D-13, r^2= 5.0D+00
3052
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3053
----- ------------ --------------- ----- ------------ ---------------
3054
20 -1.131558 1 Xe py 17 1.044000 1 Xe py
3055
21 0.605598 1 Xe pz 18 -0.558738 1 Xe pz
3056
14 0.424000 1 Xe py 19 -0.368047 1 Xe px
3057
16 0.339568 1 Xe px 15 -0.226920 1 Xe pz
3060
Vector 32 Occ=0.000000D+00 E= 3.058106D-01
3061
MO Center= -3.9D-15, -3.8D-15, -3.8D-16, r^2= 1.9D+00
3062
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3063
----- ------------ --------------- ----- ------------ ---------------
3064
35 1.774377 1 Xe dxy 29 0.607119 1 Xe dxy
3065
36 0.328907 1 Xe dxz 23 -0.216623 1 Xe dxy
3066
38 -0.187609 1 Xe dyz
3068
Vector 33 Occ=0.000000D+00 E= 3.058106D-01
3069
MO Center= -1.3D-15, 1.6D-15, -3.7D-15, r^2= 1.9D+00
3070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3071
----- ------------ --------------- ----- ------------ ---------------
3072
38 1.013280 1 Xe dyz 37 -0.792990 1 Xe dyy
3073
36 0.593026 1 Xe dxz 39 0.490715 1 Xe dzz
3074
32 0.346703 1 Xe dyz 34 0.302275 1 Xe dxx
3075
31 -0.271329 1 Xe dyy 30 0.202909 1 Xe dxz
3076
33 0.167903 1 Xe dzz
3078
Vector 34 Occ=0.000000D+00 E= 3.058106D-01
3079
MO Center= 2.9D-16, 2.6D-15, 5.9D-16, r^2= 1.9D+00
3080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3081
----- ------------ --------------- ----- ------------ ---------------
3082
38 1.460222 1 Xe dyz 37 0.604953 1 Xe dyy
3083
32 0.499628 1 Xe dyz 39 -0.397173 1 Xe dzz
3084
31 0.206990 1 Xe dyy 34 -0.207780 1 Xe dxx
3085
35 0.194990 1 Xe dxy 26 -0.178269 1 Xe dyz
3087
Vector 35 Occ=0.000000D+00 E= 3.058106D-01
3088
MO Center= 1.2D-14, -2.4D-15, -5.4D-15, r^2= 1.9D+00
3089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3090
----- ------------ --------------- ----- ------------ ---------------
3091
36 1.019558 1 Xe dxz 39 -0.755567 1 Xe dzz
3092
34 0.705771 1 Xe dxx 30 0.348851 1 Xe dxz
3093
35 -0.267342 1 Xe dxy 33 -0.258524 1 Xe dzz
3094
28 0.241486 1 Xe dxx 38 -0.224215 1 Xe dyz
3096
Vector 36 Occ=0.000000D+00 E= 3.058106D-01
3097
MO Center= 1.1D-14, -2.6D-15, 2.0D-14, r^2= 1.9D+00
3098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3099
----- ------------ --------------- ----- ------------ ---------------
3100
36 1.343385 1 Xe dxz 34 -0.681980 1 Xe dxx
3101
30 0.459652 1 Xe dxz 39 0.363106 1 Xe dzz
3102
37 0.318874 1 Xe dyy 38 -0.244414 1 Xe dyz
3103
28 -0.233346 1 Xe dxx 35 -0.206204 1 Xe dxy
3104
24 -0.164006 1 Xe dxz
3106
Vector 37 Occ=0.000000D+00 E= 1.148686D+00
3107
MO Center= 1.6D-15, -5.6D-16, 8.6D-16, r^2= 2.8D+00
3108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3109
----- ------------ --------------- ----- ------------ ---------------
3110
6 5.799850 1 Xe s 34 -2.741666 1 Xe dxx
3111
37 -2.741666 1 Xe dyy 39 -2.741666 1 Xe dzz
3112
28 1.508118 1 Xe dxx 31 1.508118 1 Xe dyy
3113
33 1.508118 1 Xe dzz 5 -1.363727 1 Xe s
3114
4 1.261675 1 Xe s 2 -0.153591 1 Xe s
3117
Task times cpu: 28.3s wall: 28.4s
3129
int_init: cando_txs set to always be F
3130
Caching 1-el integrals
3134
SCF calculation type: DFT
3135
Wavefunction type: closed shell.
3137
No. of electrons : 54
3138
Alpha electrons : 27
3141
Spin multiplicity: 1
3142
Use of symmetry is: off; symmetry adaption is: off
3143
Maximum number of iterations: 30
3144
AO basis - number of functions: 39
3145
number of shells: 14
3146
Convergence on energy requested: 1.00D-06
3147
Convergence on density requested: 1.00D-05
3148
Convergence on gradient requested: 5.00D-04
3152
TPSS metaGGA Exchange Functional 1.000
3156
Grid used for XC integration: medium
3157
Radial quadrature: Mura-Knowles
3158
Angular quadrature: Lebedev.
3159
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3160
--- ---------- --------- --------- ---------
3163
Number of quadrature shells: 123
3164
Spatial weights used: Erf1
3166
Convergence Information
3167
-----------------------
3168
Convergence aids based upon iterative change in
3169
total energy or number of iterations.
3170
Levelshifting, if invoked, occurs when the
3171
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3172
DIIS, if invoked, will attempt to extrapolate
3173
using up to (NFOCK): 10 stored Fock matrices.
3175
Damping( 0%) Levelshifting(0.5) DIIS
3176
--------------- ------------------- ---------------
3177
dE on: start ASAP start
3178
dE off: 2 iters 30 iters 30 iters
3181
Screening Tolerance Information
3182
-------------------------------
3183
Density screening/tol_rho: 1.00D-10
3184
AO Gaussian exp screening on grid/accAOfunc: 14
3185
CD Gaussian exp screening on grid/accCDfunc: 20
3186
XC Gaussian exp screening on grid/accXCfunc: 20
3187
Schwarz screening/accCoul: 1.00D-08
3190
Superposition of Atomic Density Guess
3191
-------------------------------------
3193
Sum of atomic energies: -7231.25406038
3195
Non-variational initial energy
3196
------------------------------
3198
Total energy = -7231.254059
3199
1-e energy = -9930.471514
3200
2-e energy = 2699.217456
3204
Time after variat. SCF: 223.4
3205
Time prior to 1st pass: 223.4
3207
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3208
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3209
Max. records in memory = 27 Max. recs in file = 56114
3212
Memory utilization after 1st SCF pass:
3213
Heap Space remaining (MW): 12.77 12774765
3214
Stack Space remaining (MW): 13.11 13106904
3216
convergence iter energy DeltaE RMS-Dens Diis-err time
3217
---------------- ----- ----------------- --------- --------- --------- ------
3218
d= 0,ls=0.0,diis 1 -7230.6699944030 -7.23D+03 1.16D-02 1.26D+00 228.5
3220
d= 0,ls=0.0,diis 2 -7230.6741762975 -4.18D-03 2.51D-03 1.64D-03 233.5
3221
d= 0,ls=0.0,diis 3 -7230.6742111817 -3.49D-05 1.69D-03 3.13D-04 238.6
3222
d= 0,ls=0.0,diis 4 -7230.6742246708 -1.35D-05 7.76D-04 1.98D-04 243.7
3223
d= 0,ls=0.0,diis 5 -7230.6742551944 -3.05D-05 1.67D-05 7.25D-08 248.8
3224
d= 0,ls=0.0,diis 6 -7230.6742552099 -1.55D-08 6.59D-08 7.68D-13 253.9
3227
Total DFT energy = -7230.674255209880
3228
One electron energy = -9929.726855835412
3229
Coulomb energy = 2877.276645168279
3230
Exchange-Corr. energy = -178.224044542748
3231
Nuclear repulsion energy = 0.000000000000
3233
Numeric. integr. density = 54.000000040575
3235
Total iterative time = 30.5s
3239
DFT Final Molecular Orbital Analysis
3240
------------------------------------
3242
Vector 17 Occ=2.000000D+00 E=-5.072958D+00
3243
MO Center= -6.3D-16, -1.2D-16, 2.1D-16, r^2= 1.9D-01
3244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3245
----- ------------ --------------- ----- ------------ ---------------
3246
13 1.150038 1 Xe px 10 0.708251 1 Xe px
3247
15 -0.281430 1 Xe pz 7 -0.207793 1 Xe px
3248
12 -0.173319 1 Xe pz
3250
Vector 18 Occ=2.000000D+00 E=-5.072958D+00
3251
MO Center= 1.3D-16, 1.2D-16, 1.1D-16, r^2= 1.9D-01
3252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3253
----- ------------ --------------- ----- ------------ ---------------
3254
15 1.055823 1 Xe pz 12 0.650228 1 Xe pz
3255
14 -0.456315 1 Xe py 13 0.297739 1 Xe px
3256
11 -0.281022 1 Xe py 9 -0.190770 1 Xe pz
3259
Vector 19 Occ=2.000000D+00 E=-2.257453D+00
3260
MO Center= -6.6D-16, -4.5D-17, -3.9D-16, r^2= 2.5D-01
3261
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3262
----- ------------ --------------- ----- ------------ ---------------
3263
30 1.722478 1 Xe dxz 24 -0.691620 1 Xe dxz
3264
29 -0.491857 1 Xe dxy 32 0.365441 1 Xe dyz
3265
23 0.197494 1 Xe dxy 31 -0.195995 1 Xe dyy
3266
28 0.170349 1 Xe dxx
3268
Vector 20 Occ=2.000000D+00 E=-2.257453D+00
3269
MO Center= -7.3D-17, -3.4D-17, -2.8D-17, r^2= 2.5D-01
3270
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3271
----- ------------ --------------- ----- ------------ ---------------
3272
29 1.734341 1 Xe dxy 23 -0.696384 1 Xe dxy
3273
32 0.501280 1 Xe dyz 30 0.318048 1 Xe dxz
3274
26 -0.201277 1 Xe dyz 31 -0.196934 1 Xe dyy
3276
Vector 21 Occ=2.000000D+00 E=-2.257453D+00
3277
MO Center= -1.3D-16, -3.4D-16, -1.2D-16, r^2= 2.5D-01
3278
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3279
----- ------------ --------------- ----- ------------ ---------------
3280
31 0.924441 1 Xe dyy 28 -0.827534 1 Xe dxx
3281
32 0.523234 1 Xe dyz 25 -0.371187 1 Xe dyy
3282
22 0.332277 1 Xe dxx 30 0.302042 1 Xe dxz
3283
26 -0.210092 1 Xe dyz
3285
Vector 22 Occ=2.000000D+00 E=-2.257453D+00
3286
MO Center= 1.0D-16, 7.6D-16, -9.4D-16, r^2= 2.5D-01
3287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3288
----- ------------ --------------- ----- ------------ ---------------
3289
32 1.653104 1 Xe dyz 26 -0.663765 1 Xe dyz
3290
30 -0.548782 1 Xe dxz 29 -0.425333 1 Xe dxy
3291
28 0.292892 1 Xe dxx 24 0.220350 1 Xe dxz
3292
33 -0.186447 1 Xe dzz 23 0.170782 1 Xe dxy
3294
Vector 23 Occ=2.000000D+00 E=-2.257453D+00
3295
MO Center= 5.5D-17, 1.0D-16, 4.1D-16, r^2= 2.5D-01
3296
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3297
----- ------------ --------------- ----- ------------ ---------------
3298
33 1.052995 1 Xe dzz 28 -0.587798 1 Xe dxx
3299
31 -0.465197 1 Xe dyy 27 -0.422805 1 Xe dzz
3300
32 0.295339 1 Xe dyz 22 0.236016 1 Xe dxx
3301
25 0.186789 1 Xe dyy 29 -0.178390 1 Xe dxy
3303
Vector 24 Occ=2.000000D+00 E=-6.362976D-01
3304
MO Center= 4.4D-15, -3.3D-16, 1.8D-15, r^2= 1.2D+00
3305
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3306
----- ------------ --------------- ----- ------------ ---------------
3307
5 0.691048 1 Xe s 4 0.607140 1 Xe s
3308
6 -0.452105 1 Xe s 3 -0.284107 1 Xe s
3310
Vector 25 Occ=2.000000D+00 E=-2.734755D-01
3311
MO Center= 2.0D-15, -2.3D-15, 1.5D-15, r^2= 1.8D+00
3312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3313
----- ------------ --------------- ----- ------------ ---------------
3314
17 0.919254 1 Xe py 14 0.551544 1 Xe py
3315
20 0.255144 1 Xe py 11 0.249649 1 Xe py
3317
Vector 26 Occ=2.000000D+00 E=-2.734755D-01
3318
MO Center= 3.0D-15, 1.2D-16, 1.4D-15, r^2= 1.8D+00
3319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3320
----- ------------ --------------- ----- ------------ ---------------
3321
18 0.850184 1 Xe pz 15 0.510103 1 Xe pz
3322
16 -0.355981 1 Xe px 21 0.235973 1 Xe pz
3323
12 0.230892 1 Xe pz 13 -0.213586 1 Xe px
3325
Vector 27 Occ=2.000000D+00 E=-2.734755D-01
3326
MO Center= -1.3D-15, 4.0D-15, 5.3D-15, r^2= 1.8D+00
3327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3328
----- ------------ --------------- ----- ------------ ---------------
3329
16 0.852283 1 Xe px 13 0.511363 1 Xe px
3330
18 0.351375 1 Xe pz 19 0.236556 1 Xe px
3331
10 0.231462 1 Xe px 15 0.210822 1 Xe pz
3333
Vector 28 Occ=0.000000D+00 E= 1.791690D-01
3334
MO Center= 1.1D-13, -1.2D-13, 1.7D-13, r^2= 4.2D+00
3335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3336
----- ------------ --------------- ----- ------------ ---------------
3337
6 4.970363 1 Xe s 5 1.737558 1 Xe s
3338
34 -1.240834 1 Xe dxx 37 -1.240834 1 Xe dyy
3339
39 -1.240834 1 Xe dzz 4 0.750613 1 Xe s
3340
28 0.671438 1 Xe dxx 31 0.671438 1 Xe dyy
3341
33 0.671438 1 Xe dzz 3 -0.389650 1 Xe s
3343
Vector 29 Occ=0.000000D+00 E= 2.131531D-01
3344
MO Center= 3.7D-14, 7.9D-14, -1.7D-13, r^2= 5.0D+00
3345
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3346
----- ------------ --------------- ----- ------------ ---------------
3347
21 -1.184120 1 Xe pz 18 1.090688 1 Xe pz
3348
20 0.581273 1 Xe py 17 -0.535408 1 Xe py
3349
15 0.442939 1 Xe pz 14 -0.217434 1 Xe py
3350
19 0.209341 1 Xe px 16 -0.192823 1 Xe px
3353
Vector 30 Occ=0.000000D+00 E= 2.131531D-01
3354
MO Center= -2.2D-14, 4.3D-14, 2.4D-14, r^2= 5.0D+00
3355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3356
----- ------------ --------------- ----- ------------ ---------------
3357
20 -1.202391 1 Xe py 17 1.107517 1 Xe py
3358
21 -0.569483 1 Xe pz 18 0.524548 1 Xe pz
3359
14 0.449773 1 Xe py 15 0.213024 1 Xe pz
3362
Vector 31 Occ=0.000000D+00 E= 2.131531D-01
3363
MO Center= -1.5D-13, -1.4D-14, -5.8D-14, r^2= 5.0D+00
3364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3365
----- ------------ --------------- ----- ------------ ---------------
3366
19 -1.313861 1 Xe px 16 1.210192 1 Xe px
3367
13 0.491470 1 Xe px 21 -0.239564 1 Xe pz
3368
18 0.220661 1 Xe pz 10 0.210897 1 Xe px
3370
Vector 32 Occ=0.000000D+00 E= 3.099083D-01
3371
MO Center= -4.3D-16, 2.3D-15, -2.5D-15, r^2= 1.9D+00
3372
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3373
----- ------------ --------------- ----- ------------ ---------------
3374
37 0.956521 1 Xe dyy 39 -0.821944 1 Xe dzz
3375
31 0.328694 1 Xe dyy 33 -0.282448 1 Xe dzz
3376
36 -0.282808 1 Xe dxz
3378
Vector 33 Occ=0.000000D+00 E= 3.099083D-01
3379
MO Center= 2.7D-15, -5.0D-16, 1.0D-16, r^2= 1.9D+00
3380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3381
----- ------------ --------------- ----- ------------ ---------------
3382
35 1.635939 1 Xe dxy 36 -0.777824 1 Xe dxz
3383
29 0.562165 1 Xe dxy 30 -0.267287 1 Xe dxz
3384
23 -0.200844 1 Xe dxy
3386
Vector 34 Occ=0.000000D+00 E= 3.099083D-01
3387
MO Center= 1.7D-16, -4.7D-15, 6.1D-15, r^2= 1.9D+00
3388
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3389
----- ------------ --------------- ----- ------------ ---------------
3390
38 1.735484 1 Xe dyz 32 0.596372 1 Xe dyz
3391
36 0.405199 1 Xe dxz 35 0.343858 1 Xe dxy
3392
26 -0.213065 1 Xe dyz
3394
Vector 35 Occ=0.000000D+00 E= 3.099083D-01
3395
MO Center= -1.4D-14, 6.7D-15, 4.9D-15, r^2= 1.9D+00
3396
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3397
----- ------------ --------------- ----- ------------ ---------------
3398
34 0.918836 1 Xe dxx 36 -0.764458 1 Xe dxz
3399
39 -0.496629 1 Xe dzz 37 -0.422207 1 Xe dyy
3400
35 -0.319594 1 Xe dxy 28 0.315744 1 Xe dxx
3401
38 0.281429 1 Xe dyz 30 -0.262694 1 Xe dxz
3402
33 -0.170659 1 Xe dzz
3404
Vector 36 Occ=0.000000D+00 E= 3.099083D-01
3405
MO Center= 2.3D-14, 9.9D-15, 1.9D-14, r^2= 1.9D+00
3406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3407
----- ------------ --------------- ----- ------------ ---------------
3408
36 1.367656 1 Xe dxz 35 0.633044 1 Xe dxy
3409
34 0.487987 1 Xe dxx 30 0.469974 1 Xe dxz
3410
38 -0.439392 1 Xe dyz 39 -0.421032 1 Xe dzz
3411
29 0.217536 1 Xe dxy 24 -0.167907 1 Xe dxz
3412
28 0.167689 1 Xe dxx 32 -0.150990 1 Xe dyz
3414
Vector 37 Occ=0.000000D+00 E= 1.173051D+00
3415
MO Center= 5.4D-16, 1.5D-16, -1.8D-15, r^2= 2.8D+00
3416
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3417
----- ------------ --------------- ----- ------------ ---------------
3418
6 5.810762 1 Xe s 34 -2.745464 1 Xe dxx
3419
37 -2.745464 1 Xe dyy 39 -2.745464 1 Xe dzz
3420
28 1.517108 1 Xe dxx 31 1.517108 1 Xe dyy
3421
33 1.517108 1 Xe dzz 5 -1.370075 1 Xe s
3422
4 1.275546 1 Xe s 2 -0.153582 1 Xe s
3425
Task times cpu: 33.6s wall: 33.6s
3437
int_init: cando_txs set to always be F
3438
Caching 1-el integrals
3442
SCF calculation type: DFT
3443
Wavefunction type: closed shell.
3445
No. of electrons : 54
3446
Alpha electrons : 27
3449
Spin multiplicity: 1
3450
Use of symmetry is: off; symmetry adaption is: off
3451
Maximum number of iterations: 30
3452
AO basis - number of functions: 39
3453
number of shells: 14
3454
Convergence on energy requested: 1.00D-06
3455
Convergence on density requested: 1.00D-05
3456
Convergence on gradient requested: 5.00D-04
3460
M05 metaGGA Exchange Functional 1.000
3464
Grid used for XC integration: medium
3465
Radial quadrature: Mura-Knowles
3466
Angular quadrature: Lebedev.
3467
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3468
--- ---------- --------- --------- ---------
3471
Number of quadrature shells: 123
3472
Spatial weights used: Erf1
3474
Convergence Information
3475
-----------------------
3476
Convergence aids based upon iterative change in
3477
total energy or number of iterations.
3478
Levelshifting, if invoked, occurs when the
3479
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3480
DIIS, if invoked, will attempt to extrapolate
3481
using up to (NFOCK): 10 stored Fock matrices.
3483
Damping( 0%) Levelshifting(0.5) DIIS
3484
--------------- ------------------- ---------------
3485
dE on: start ASAP start
3486
dE off: 2 iters 30 iters 30 iters
3489
Screening Tolerance Information
3490
-------------------------------
3491
Density screening/tol_rho: 1.00D-10
3492
AO Gaussian exp screening on grid/accAOfunc: 14
3493
CD Gaussian exp screening on grid/accCDfunc: 20
3494
XC Gaussian exp screening on grid/accXCfunc: 20
3495
Schwarz screening/accCoul: 1.00D-08
3498
Superposition of Atomic Density Guess
3499
-------------------------------------
3501
Sum of atomic energies: -7231.25406038
3503
Non-variational initial energy
3504
------------------------------
3506
Total energy = -7231.254059
3507
1-e energy = -9930.471514
3508
2-e energy = 2699.217456
3512
Time after variat. SCF: 257.0
3513
Time prior to 1st pass: 257.0
3515
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3516
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3517
Max. records in memory = 27 Max. recs in file = 56114
3520
Memory utilization after 1st SCF pass:
3521
Heap Space remaining (MW): 12.77 12774765
3522
Stack Space remaining (MW): 13.11 13106904
3524
convergence iter energy DeltaE RMS-Dens Diis-err time
3525
---------------- ----- ----------------- --------- --------- --------- ------
3526
d= 0,ls=0.0,diis 1 -7230.1054723746 -7.23D+03 1.42D-02 1.69D+00 262.0
3528
d= 0,ls=0.0,diis 2 -7230.1086420037 -3.17D-03 5.15D-03 2.92D-03 267.0
3529
d= 0,ls=0.0,diis 3 -7230.1086893335 -4.73D-05 4.95D-03 1.84D-03 272.0
3530
d= 0,ls=0.0,diis 4 -7230.1086891462 1.87D-07 2.46D-03 1.85D-03 277.0
3531
d= 0,ls=0.0,diis 5 -7230.1090139756 -3.25D-04 1.48D-05 1.03D-08 282.1
3532
d= 0,ls=0.0,diis 6 -7230.1090139775 -1.90D-09 1.79D-06 3.74D-10 287.1
3535
Total DFT energy = -7230.109013977512
3536
One electron energy = -9929.637888528356
3537
Coulomb energy = 2877.191203889641
3538
Exchange-Corr. energy = -177.662329338797
3539
Nuclear repulsion energy = 0.000000000000
3541
Numeric. integr. density = 54.000000043264
3543
Total iterative time = 30.1s
3547
DFT Final Molecular Orbital Analysis
3548
------------------------------------
3550
Vector 17 Occ=2.000000D+00 E=-5.009547D+00
3551
MO Center= 5.0D-17, 3.7D-16, -4.7D-16, r^2= 1.9D-01
3552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3553
----- ------------ --------------- ----- ------------ ---------------
3554
15 1.155415 1 Xe pz 12 0.709861 1 Xe pz
3555
13 0.211716 1 Xe px 9 -0.208096 1 Xe pz
3558
Vector 18 Occ=2.000000D+00 E=-5.009547D+00
3559
MO Center= 3.0D-16, -5.2D-17, -1.1D-16, r^2= 1.9D-01
3560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3561
----- ------------ --------------- ----- ------------ ---------------
3562
14 1.171738 1 Xe py 11 0.719889 1 Xe py
3563
8 -0.211036 1 Xe py 15 -0.174963 1 Xe pz
3565
Vector 19 Occ=2.000000D+00 E=-2.233436D+00
3566
MO Center= -2.2D-16, -1.4D-16, -3.7D-16, r^2= 2.5D-01
3567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3568
----- ------------ --------------- ----- ------------ ---------------
3569
30 1.395468 1 Xe dxz 32 1.107696 1 Xe dyz
3570
24 -0.558346 1 Xe dxz 29 0.559615 1 Xe dxy
3571
26 -0.443204 1 Xe dyz 23 -0.223909 1 Xe dxy
3573
Vector 20 Occ=2.000000D+00 E=-2.233436D+00
3574
MO Center= 2.3D-17, -6.0D-17, -2.1D-16, r^2= 2.5D-01
3575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3576
----- ------------ --------------- ----- ------------ ---------------
3577
32 -1.338609 1 Xe dyz 30 1.231762 1 Xe dxz
3578
26 0.535595 1 Xe dyz 24 -0.492844 1 Xe dxz
3579
29 -0.421130 1 Xe dxy 23 0.168500 1 Xe dxy
3581
Vector 21 Occ=2.000000D+00 E=-2.233436D+00
3582
MO Center= -8.7D-17, -1.9D-17, 4.8D-17, r^2= 2.5D-01
3583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3584
----- ------------ --------------- ----- ------------ ---------------
3585
29 1.717623 1 Xe dxy 23 -0.687244 1 Xe dxy
3586
32 -0.675125 1 Xe dyz 26 0.270127 1 Xe dyz
3587
30 -0.151140 1 Xe dxz
3589
Vector 22 Occ=2.000000D+00 E=-2.233436D+00
3590
MO Center= 2.5D-16, -4.3D-16, -3.5D-17, r^2= 2.5D-01
3591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3592
----- ------------ --------------- ----- ------------ ---------------
3593
28 0.944998 1 Xe dxx 31 -0.910307 1 Xe dyy
3594
22 -0.378106 1 Xe dxx 25 0.364226 1 Xe dyy
3595
29 0.175368 1 Xe dxy
3597
Vector 23 Occ=2.000000D+00 E=-2.233436D+00
3598
MO Center= -7.9D-17, 3.5D-16, 2.1D-16, r^2= 2.5D-01
3599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3600
----- ------------ --------------- ----- ------------ ---------------
3601
33 1.075065 1 Xe dzz 31 -0.560432 1 Xe dyy
3602
28 -0.514633 1 Xe dxx 27 -0.430148 1 Xe dzz
3603
25 0.224236 1 Xe dyy 22 0.205912 1 Xe dxx
3605
Vector 24 Occ=2.000000D+00 E=-6.118705D-01
3606
MO Center= 5.2D-16, 1.3D-15, 2.1D-17, r^2= 1.2D+00
3607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3608
----- ------------ --------------- ----- ------------ ---------------
3609
5 0.702483 1 Xe s 4 0.574902 1 Xe s
3610
6 -0.393018 1 Xe s 3 -0.282741 1 Xe s
3612
Vector 25 Occ=2.000000D+00 E=-2.628950D-01
3613
MO Center= -1.9D-15, 3.5D-15, -2.7D-15, r^2= 1.8D+00
3614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3615
----- ------------ --------------- ----- ------------ ---------------
3616
17 0.738828 1 Xe py 16 0.530264 1 Xe px
3617
14 0.441926 1 Xe py 13 0.317175 1 Xe px
3618
20 0.213531 1 Xe py 11 0.199472 1 Xe py
3621
Vector 26 Occ=2.000000D+00 E=-2.628950D-01
3622
MO Center= -1.0D-15, 2.3D-15, 3.4D-15, r^2= 1.8D+00
3623
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3624
----- ------------ --------------- ----- ------------ ---------------
3625
16 0.638628 1 Xe px 18 -0.540270 1 Xe pz
3626
13 0.381992 1 Xe px 17 -0.374694 1 Xe py
3627
15 -0.323160 1 Xe pz 14 -0.224122 1 Xe py
3628
19 0.184572 1 Xe px 10 0.172419 1 Xe px
3629
21 -0.156145 1 Xe pz
3631
Vector 27 Occ=2.000000D+00 E=-2.628950D-01
3632
MO Center= 4.4D-15, -1.1D-15, 1.6D-15, r^2= 1.8D+00
3633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3634
----- ------------ --------------- ----- ------------ ---------------
3635
18 0.731542 1 Xe pz 15 0.437569 1 Xe pz
3636
17 -0.392264 1 Xe py 16 0.388726 1 Xe px
3637
14 -0.234631 1 Xe py 13 0.232515 1 Xe px
3638
21 0.211425 1 Xe pz 12 0.197505 1 Xe pz
3640
Vector 28 Occ=0.000000D+00 E= 1.699071D-01
3641
MO Center= 5.2D-13, 2.1D-13, 8.8D-13, r^2= 4.3D+00
3642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3643
----- ------------ --------------- ----- ------------ ---------------
3644
6 5.086952 1 Xe s 5 1.715249 1 Xe s
3645
34 -1.294262 1 Xe dxx 37 -1.294262 1 Xe dyy
3646
39 -1.294262 1 Xe dzz 4 0.749837 1 Xe s
3647
28 0.690092 1 Xe dxx 31 0.690092 1 Xe dyy
3648
33 0.690092 1 Xe dzz 3 -0.385933 1 Xe s
3650
Vector 29 Occ=0.000000D+00 E= 1.866949D-01
3651
MO Center= 1.8D-16, -2.4D-14, 4.4D-15, r^2= 4.9D+00
3652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3653
----- ------------ --------------- ----- ------------ ---------------
3654
20 -1.294355 1 Xe py 17 1.199266 1 Xe py
3655
14 0.486141 1 Xe py 21 0.313914 1 Xe pz
3656
18 -0.290853 1 Xe pz 11 0.208128 1 Xe py
3658
Vector 30 Occ=0.000000D+00 E= 1.866949D-01
3659
MO Center= 5.6D-14, -1.0D-14, -2.8D-14, r^2= 4.9D+00
3660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3661
----- ------------ --------------- ----- ------------ ---------------
3662
19 -1.116498 1 Xe px 16 1.034475 1 Xe px
3663
21 0.692063 1 Xe pz 18 -0.641221 1 Xe pz
3664
13 0.419340 1 Xe px 15 -0.259929 1 Xe pz
3665
20 0.232290 1 Xe py 17 -0.215225 1 Xe py
3668
Vector 31 Occ=0.000000D+00 E= 1.866949D-01
3669
MO Center= -5.6D-13, -1.8D-13, -8.5D-13, r^2= 4.9D+00
3670
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3671
----- ------------ --------------- ----- ------------ ---------------
3672
21 -1.096351 1 Xe pz 18 1.015808 1 Xe pz
3673
19 -0.726173 1 Xe px 16 0.672826 1 Xe px
3674
15 0.411773 1 Xe pz 13 0.272740 1 Xe px
3675
20 -0.223977 1 Xe py 17 0.207522 1 Xe py
3678
Vector 32 Occ=0.000000D+00 E= 2.913545D-01
3679
MO Center= -9.7D-15, -5.2D-16, 1.9D-15, r^2= 1.9D+00
3680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3681
----- ------------ --------------- ----- ------------ ---------------
3682
34 1.020829 1 Xe dxx 39 -0.715033 1 Xe dzz
3683
28 0.346774 1 Xe dxx 37 -0.305797 1 Xe dyy
3684
33 -0.242895 1 Xe dzz
3686
Vector 33 Occ=0.000000D+00 E= 2.913545D-01
3687
MO Center= -6.5D-15, 4.5D-15, -1.6D-15, r^2= 1.9D+00
3688
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3689
----- ------------ --------------- ----- ------------ ---------------
3690
35 1.769213 1 Xe dxy 29 0.600998 1 Xe dxy
3691
36 -0.304891 1 Xe dxz 23 -0.213870 1 Xe dxy
3692
38 0.152476 1 Xe dyz
3694
Vector 34 Occ=0.000000D+00 E= 2.913545D-01
3695
MO Center= -1.4D-15, -4.3D-15, -2.6D-15, r^2= 1.9D+00
3696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3697
----- ------------ --------------- ----- ------------ ---------------
3698
37 0.983186 1 Xe dyy 39 -0.761191 1 Xe dzz
3699
31 0.333986 1 Xe dyy 35 -0.268877 1 Xe dxy
3700
33 -0.258575 1 Xe dzz 34 -0.221996 1 Xe dxx
3701
36 -0.203336 1 Xe dxz
3703
Vector 35 Occ=0.000000D+00 E= 2.913545D-01
3704
MO Center= 5.4D-15, 1.0D-16, -2.7D-15, r^2= 1.9D+00
3705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3706
----- ------------ --------------- ----- ------------ ---------------
3707
36 1.772499 1 Xe dxz 30 0.602114 1 Xe dxz
3708
35 0.255262 1 Xe dxy 24 -0.214267 1 Xe dxz
3709
38 0.184045 1 Xe dyz
3711
Vector 36 Occ=0.000000D+00 E= 2.913545D-01
3712
MO Center= 1.4D-16, -1.7D-15, -7.9D-16, r^2= 1.9D+00
3713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3714
----- ------------ --------------- ----- ------------ ---------------
3715
38 1.801905 1 Xe dyz 32 0.612103 1 Xe dyz
3716
26 -0.217822 1 Xe dyz 35 -0.175520 1 Xe dxy
3717
36 -0.155114 1 Xe dxz
3719
Vector 37 Occ=0.000000D+00 E= 1.135021D+00
3720
MO Center= -9.2D-16, 1.7D-17, -1.2D-15, r^2= 2.7D+00
3721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3722
----- ------------ --------------- ----- ------------ ---------------
3723
6 5.723711 1 Xe s 34 -2.728333 1 Xe dxx
3724
37 -2.728333 1 Xe dyy 39 -2.728333 1 Xe dzz
3725
28 1.536008 1 Xe dxx 31 1.536008 1 Xe dyy
3726
33 1.536008 1 Xe dzz 5 -1.436532 1 Xe s
3727
4 1.317196 1 Xe s 2 -0.152331 1 Xe s
3730
Task times cpu: 33.2s wall: 33.3s
3742
int_init: cando_txs set to always be F
3743
Caching 1-el integrals
3747
SCF calculation type: DFT
3748
Wavefunction type: closed shell.
3750
No. of electrons : 54
3751
Alpha electrons : 27
3754
Spin multiplicity: 1
3755
Use of symmetry is: off; symmetry adaption is: off
3756
Maximum number of iterations: 30
3757
AO basis - number of functions: 39
3758
number of shells: 14
3759
Convergence on energy requested: 1.00D-06
3760
Convergence on density requested: 1.00D-05
3761
Convergence on gradient requested: 5.00D-04
3765
M05-2X metaGGA Exchange Functional 1.000
3769
Grid used for XC integration: medium
3770
Radial quadrature: Mura-Knowles
3771
Angular quadrature: Lebedev.
3772
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
3773
--- ---------- --------- --------- ---------
3776
Number of quadrature shells: 123
3777
Spatial weights used: Erf1
3779
Convergence Information
3780
-----------------------
3781
Convergence aids based upon iterative change in
3782
total energy or number of iterations.
3783
Levelshifting, if invoked, occurs when the
3784
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
3785
DIIS, if invoked, will attempt to extrapolate
3786
using up to (NFOCK): 10 stored Fock matrices.
3788
Damping( 0%) Levelshifting(0.5) DIIS
3789
--------------- ------------------- ---------------
3790
dE on: start ASAP start
3791
dE off: 2 iters 30 iters 30 iters
3794
Screening Tolerance Information
3795
-------------------------------
3796
Density screening/tol_rho: 1.00D-10
3797
AO Gaussian exp screening on grid/accAOfunc: 14
3798
CD Gaussian exp screening on grid/accCDfunc: 20
3799
XC Gaussian exp screening on grid/accXCfunc: 20
3800
Schwarz screening/accCoul: 1.00D-08
3803
Superposition of Atomic Density Guess
3804
-------------------------------------
3806
Sum of atomic energies: -7231.25406038
3808
Non-variational initial energy
3809
------------------------------
3811
Total energy = -7231.254059
3812
1-e energy = -9930.471514
3813
2-e energy = 2699.217456
3817
Time after variat. SCF: 290.2
3818
Time prior to 1st pass: 290.2
3820
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
3821
Record size in doubles = 12289 No. of grid_pts per rec = 3070
3822
Max. records in memory = 27 Max. recs in file = 56114
3825
Memory utilization after 1st SCF pass:
3826
Heap Space remaining (MW): 12.77 12774765
3827
Stack Space remaining (MW): 13.11 13106904
3829
convergence iter energy DeltaE RMS-Dens Diis-err time
3830
---------------- ----- ----------------- --------- --------- --------- ------
3831
d= 0,ls=0.0,diis 1 -7228.7340149416 -7.23D+03 4.12D-02 5.41D+01 295.2
3833
d= 0,ls=0.0,diis 2 -7228.7806140522 -4.66D-02 7.01D-03 2.70D-02 300.2
3834
d= 0,ls=0.0,diis 3 -7228.7807638138 -1.50D-04 4.93D-03 2.17D-03 305.2
3835
d= 0,ls=0.0,diis 4 -7228.7807934954 -2.97D-05 2.44D-03 1.68D-03 310.3
3836
d= 0,ls=0.0,diis 5 -7228.7810477431 -2.54D-04 8.69D-05 1.40D-06 315.3
3837
d= 0,ls=0.0,diis 6 -7228.7810480543 -3.11D-07 2.74D-06 1.26D-09 320.3
3840
Total DFT energy = -7228.781048054276
3841
One electron energy = -9928.076169091195
3842
Coulomb energy = 2875.510258419757
3843
Exchange-Corr. energy = -176.215137382838
3844
Nuclear repulsion energy = 0.000000000000
3846
Numeric. integr. density = 54.000000040056
3848
Total iterative time = 30.1s
3852
DFT Final Molecular Orbital Analysis
3853
------------------------------------
3855
Vector 17 Occ=2.000000D+00 E=-4.803427D+00
3856
MO Center= -2.3D-16, -9.2D-17, 3.3D-16, r^2= 1.9D-01
3857
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3858
----- ------------ --------------- ----- ------------ ---------------
3859
14 0.898424 1 Xe py 15 0.602595 1 Xe pz
3860
11 0.555760 1 Xe py 13 -0.485682 1 Xe px
3861
12 0.372761 1 Xe pz 10 -0.300440 1 Xe px
3864
Vector 18 Occ=2.000000D+00 E=-4.803427D+00
3865
MO Center= 6.5D-16, -2.4D-17, -1.5D-16, r^2= 1.9D-01
3866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3867
----- ------------ --------------- ----- ------------ ---------------
3868
13 1.071098 1 Xe px 10 0.662575 1 Xe px
3869
15 0.406030 1 Xe pz 14 0.306694 1 Xe py
3870
12 0.251168 1 Xe pz 7 -0.194998 1 Xe px
3873
Vector 19 Occ=2.000000D+00 E=-2.175885D+00
3874
MO Center= 3.5D-17, -8.2D-17, -3.8D-16, r^2= 2.5D-01
3875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3876
----- ------------ --------------- ----- ------------ ---------------
3877
32 1.820673 1 Xe dyz 26 -0.725751 1 Xe dyz
3878
30 0.301923 1 Xe dxz 29 -0.279613 1 Xe dxy
3880
Vector 20 Occ=2.000000D+00 E=-2.175885D+00
3881
MO Center= -4.5D-16, -7.3D-17, -6.6D-17, r^2= 2.5D-01
3882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3883
----- ------------ --------------- ----- ------------ ---------------
3884
29 1.836245 1 Xe dxy 23 -0.731959 1 Xe dxy
3885
32 0.305395 1 Xe dyz
3887
Vector 21 Occ=2.000000D+00 E=-2.175885D+00
3888
MO Center= -2.3D-16, 5.5D-17, 1.4D-16, r^2= 2.5D-01
3889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3890
----- ------------ --------------- ----- ------------ ---------------
3891
30 1.836734 1 Xe dxz 24 -0.732153 1 Xe dxz
3892
32 -0.275690 1 Xe dyz 29 0.185209 1 Xe dxy
3894
Vector 22 Occ=2.000000D+00 E=-2.175885D+00
3895
MO Center= -1.5D-17, 1.2D-18, -1.4D-16, r^2= 2.5D-01
3896
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3897
----- ------------ --------------- ----- ------------ ---------------
3898
33 -0.947922 1 Xe dzz 28 0.917653 1 Xe dxx
3899
27 0.377858 1 Xe dzz 22 -0.365792 1 Xe dxx
3901
Vector 23 Occ=2.000000D+00 E=-2.175885D+00
3902
MO Center= -4.8D-17, -9.5D-17, -1.1D-16, r^2= 2.5D-01
3903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3904
----- ------------ --------------- ----- ------------ ---------------
3905
31 1.077331 1 Xe dyy 28 -0.564727 1 Xe dxx
3906
33 -0.512604 1 Xe dzz 25 -0.429442 1 Xe dyy
3907
22 0.225110 1 Xe dxx 27 0.204332 1 Xe dzz
3909
Vector 24 Occ=2.000000D+00 E=-5.952978D-01
3910
MO Center= -1.9D-16, -4.3D-16, -1.9D-16, r^2= 1.2D+00
3911
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3912
----- ------------ --------------- ----- ------------ ---------------
3913
4 0.666211 1 Xe s 5 0.655881 1 Xe s
3914
6 -0.326662 1 Xe s 3 -0.298430 1 Xe s
3916
Vector 25 Occ=2.000000D+00 E=-2.623331D-01
3917
MO Center= 1.7D-15, 1.3D-16, 4.2D-16, r^2= 1.8D+00
3918
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3919
----- ------------ --------------- ----- ------------ ---------------
3920
18 0.902802 1 Xe pz 15 0.544159 1 Xe pz
3921
12 0.247905 1 Xe pz 21 0.248539 1 Xe pz
3924
Vector 26 Occ=2.000000D+00 E=-2.623331D-01
3925
MO Center= 4.8D-17, 1.6D-15, 1.3D-15, r^2= 1.8D+00
3926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3927
----- ------------ --------------- ----- ------------ ---------------
3928
17 0.899209 1 Xe py 14 0.541993 1 Xe py
3929
11 0.246918 1 Xe py 20 0.247550 1 Xe py
3932
Vector 27 Occ=2.000000D+00 E=-2.623331D-01
3933
MO Center= -1.9D-14, 1.9D-16, 8.0D-15, r^2= 1.8D+00
3934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3935
----- ------------ --------------- ----- ------------ ---------------
3936
16 0.883769 1 Xe px 13 0.532687 1 Xe px
3937
10 0.242678 1 Xe px 19 0.243299 1 Xe px
3938
17 -0.211616 1 Xe py 18 -0.177085 1 Xe pz
3940
Vector 28 Occ=0.000000D+00 E= 1.617029D-01
3941
MO Center= -1.5D-13, 5.3D-13, 1.7D-13, r^2= 4.3D+00
3942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3943
----- ------------ --------------- ----- ------------ ---------------
3944
6 5.196197 1 Xe s 5 1.661402 1 Xe s
3945
34 -1.350505 1 Xe dxx 37 -1.350505 1 Xe dyy
3946
39 -1.350505 1 Xe dzz 4 0.858694 1 Xe s
3947
28 0.758777 1 Xe dxx 31 0.758777 1 Xe dyy
3948
33 0.758777 1 Xe dzz 3 -0.395528 1 Xe s
3950
Vector 29 Occ=0.000000D+00 E= 1.819898D-01
3951
MO Center= 4.0D-14, 2.7D-15, 5.7D-15, r^2= 5.0D+00
3952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3953
----- ------------ --------------- ----- ------------ ---------------
3954
19 -1.314649 1 Xe px 16 1.209485 1 Xe px
3955
13 0.492863 1 Xe px 10 0.212845 1 Xe px
3956
20 -0.201917 1 Xe py 17 0.185765 1 Xe py
3958
Vector 30 Occ=0.000000D+00 E= 1.819898D-01
3959
MO Center= 3.6D-14, -3.2D-13, 1.9D-13, r^2= 5.0D+00
3960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3961
----- ------------ --------------- ----- ------------ ---------------
3962
20 -1.169199 1 Xe py 17 1.075670 1 Xe py
3963
21 0.635180 1 Xe pz 18 -0.584370 1 Xe pz
3964
14 0.438334 1 Xe py 15 -0.238130 1 Xe pz
3967
Vector 31 Occ=0.000000D+00 E= 1.819898D-01
3968
MO Center= 4.7D-14, -1.8D-13, -3.7D-13, r^2= 5.0D+00
3969
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3970
----- ------------ --------------- ----- ------------ ---------------
3971
21 -1.168597 1 Xe pz 18 1.075116 1 Xe pz
3972
20 -0.613915 1 Xe py 17 0.564806 1 Xe py
3973
15 0.438108 1 Xe pz 14 0.230157 1 Xe py
3974
19 0.205375 1 Xe px 12 0.189199 1 Xe pz
3975
16 -0.188946 1 Xe px
3977
Vector 32 Occ=0.000000D+00 E= 2.744537D-01
3978
MO Center= 8.2D-16, -8.0D-16, -5.3D-16, r^2= 1.9D+00
3979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3980
----- ------------ --------------- ----- ------------ ---------------
3981
35 1.698593 1 Xe dxy 38 -0.636742 1 Xe dyz
3982
29 0.579285 1 Xe dxy 32 -0.217154 1 Xe dyz
3983
23 -0.205728 1 Xe dxy
3985
Vector 33 Occ=0.000000D+00 E= 2.744537D-01
3986
MO Center= 1.0D-14, -2.2D-15, -1.1D-14, r^2= 1.9D+00
3987
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3988
----- ------------ --------------- ----- ------------ ---------------
3989
36 1.719619 1 Xe dxz 30 0.586456 1 Xe dxz
3990
38 -0.466823 1 Xe dyz 35 -0.222062 1 Xe dxy
3991
24 -0.208275 1 Xe dxz 32 -0.159205 1 Xe dyz
3992
37 -0.159685 1 Xe dyy
3994
Vector 34 Occ=0.000000D+00 E= 2.744537D-01
3995
MO Center= 3.3D-15, -2.0D-14, 7.7D-15, r^2= 1.9D+00
3996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3997
----- ------------ --------------- ----- ------------ ---------------
3998
39 -0.869955 1 Xe dzz 37 0.833616 1 Xe dyy
3999
38 -0.569738 1 Xe dyz 33 -0.296688 1 Xe dzz
4000
31 0.284295 1 Xe dyy 35 -0.271006 1 Xe dxy
4001
32 -0.194302 1 Xe dyz
4003
Vector 35 Occ=0.000000D+00 E= 2.744537D-01
4004
MO Center= -2.1D-15, -1.4D-15, -5.8D-15, r^2= 1.9D+00
4005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4006
----- ------------ --------------- ----- ------------ ---------------
4007
38 1.520417 1 Xe dyz 36 0.569981 1 Xe dxz
4008
35 0.544071 1 Xe dxy 32 0.518520 1 Xe dyz
4009
37 0.335152 1 Xe dyy 39 -0.260793 1 Xe dzz
4010
30 0.194385 1 Xe dxz 29 0.185549 1 Xe dxy
4011
26 -0.184148 1 Xe dyz
4013
Vector 36 Occ=0.000000D+00 E= 2.744537D-01
4014
MO Center= 3.0D-14, -7.7D-15, 1.5D-14, r^2= 1.9D+00
4015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4016
----- ------------ --------------- ----- ------------ ---------------
4017
34 1.039060 1 Xe dxx 37 -0.518353 1 Xe dyy
4018
39 -0.520707 1 Xe dzz 28 0.354359 1 Xe dxx
4019
38 0.211338 1 Xe dyz 31 -0.176778 1 Xe dyy
4020
33 -0.177581 1 Xe dzz
4022
Vector 37 Occ=0.000000D+00 E= 1.096968D+00
4023
MO Center= -2.4D-16, 1.6D-16, -9.5D-17, r^2= 2.6D+00
4024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4025
----- ------------ --------------- ----- ------------ ---------------
4026
6 5.622683 1 Xe s 34 -2.691561 1 Xe dxx
4027
37 -2.691561 1 Xe dyy 39 -2.691561 1 Xe dzz
4028
28 1.472000 1 Xe dxx 31 1.472000 1 Xe dyy
4029
33 1.472000 1 Xe dzz 5 -1.432718 1 Xe s
4030
4 1.192848 1 Xe s 2 -0.158421 1 Xe s
4033
Task times cpu: 33.2s wall: 33.3s
4045
int_init: cando_txs set to always be F
4046
Caching 1-el integrals
4050
SCF calculation type: DFT
4051
Wavefunction type: closed shell.
4053
No. of electrons : 54
4054
Alpha electrons : 27
4057
Spin multiplicity: 1
4058
Use of symmetry is: off; symmetry adaption is: off
4059
Maximum number of iterations: 30
4060
AO basis - number of functions: 39
4061
number of shells: 14
4062
Convergence on energy requested: 1.00D-06
4063
Convergence on density requested: 1.00D-05
4064
Convergence on gradient requested: 5.00D-04
4068
M06 Exchange Functional 1.000
4072
Grid used for XC integration: medium
4073
Radial quadrature: Mura-Knowles
4074
Angular quadrature: Lebedev.
4075
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4076
--- ---------- --------- --------- ---------
4079
Number of quadrature shells: 123
4080
Spatial weights used: Erf1
4082
Convergence Information
4083
-----------------------
4084
Convergence aids based upon iterative change in
4085
total energy or number of iterations.
4086
Levelshifting, if invoked, occurs when the
4087
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4088
DIIS, if invoked, will attempt to extrapolate
4089
using up to (NFOCK): 10 stored Fock matrices.
4091
Damping( 0%) Levelshifting(0.5) DIIS
4092
--------------- ------------------- ---------------
4093
dE on: start ASAP start
4094
dE off: 2 iters 30 iters 30 iters
4097
Screening Tolerance Information
4098
-------------------------------
4099
Density screening/tol_rho: 1.00D-10
4100
AO Gaussian exp screening on grid/accAOfunc: 14
4101
CD Gaussian exp screening on grid/accCDfunc: 20
4102
XC Gaussian exp screening on grid/accXCfunc: 20
4103
Schwarz screening/accCoul: 1.00D-08
4106
Superposition of Atomic Density Guess
4107
-------------------------------------
4109
Sum of atomic energies: -7231.25406038
4111
Non-variational initial energy
4112
------------------------------
4114
Total energy = -7231.254059
4115
1-e energy = -9930.471514
4116
2-e energy = 2699.217456
4120
Time after variat. SCF: 323.4
4121
Time prior to 1st pass: 323.4
4123
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4124
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4125
Max. records in memory = 27 Max. recs in file = 56114
4128
Memory utilization after 1st SCF pass:
4129
Heap Space remaining (MW): 12.77 12774765
4130
Stack Space remaining (MW): 13.11 13106904
4132
convergence iter energy DeltaE RMS-Dens Diis-err time
4133
---------------- ----- ----------------- --------- --------- --------- ------
4134
d= 0,ls=0.0,diis 1 -7181.6878942344 -7.18D+03 7.29D-02 3.35D+01 328.5
4136
d= 0,ls=0.0,diis 2 -7181.7229612490 -3.51D-02 5.02D-02 4.16D-01 333.5
4137
d= 0,ls=0.0,diis 3 -7181.7342518398 -1.13D-02 4.74D-02 2.21D-01 338.6
4138
d= 0,ls=0.0,diis 4 -7181.7308994191 3.35D-03 2.37D-02 2.55D-01 343.6
4139
d= 0,ls=0.0,diis 5 -7181.7679658604 -3.71D-02 1.01D-03 4.51D-05 348.6
4140
d= 0,ls=0.0,diis 6 -7181.7679747243 -8.86D-06 2.06D-04 6.13D-06 353.7
4141
d= 0,ls=0.0,diis 7 -7181.7679755710 -8.47D-07 1.15D-05 4.07D-08 358.7
4142
d= 0,ls=0.0,diis 8 -7181.7679755792 -8.23D-09 2.39D-07 1.30D-11 363.8
4145
Total DFT energy = -7181.767975579202
4146
One electron energy = -9917.039133043510
4147
Coulomb energy = 2864.187096132666
4148
Exchange-Corr. energy = -128.915938668358
4149
Nuclear repulsion energy = 0.000000000000
4151
Numeric. integr. density = 54.000000069030
4153
Total iterative time = 40.3s
4157
DFT Final Molecular Orbital Analysis
4158
------------------------------------
4160
Vector 17 Occ=2.000000D+00 E=-4.770800D+00
4161
MO Center= -3.3D-16, 4.3D-16, -1.3D-16, r^2= 2.0D-01
4162
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4163
----- ------------ --------------- ----- ------------ ---------------
4164
14 0.978562 1 Xe py 13 -0.640884 1 Xe px
4165
11 0.611283 1 Xe py 10 -0.400345 1 Xe px
4168
Vector 18 Occ=2.000000D+00 E=-4.770800D+00
4169
MO Center= -4.6D-17, 4.5D-16, -1.8D-16, r^2= 2.0D-01
4170
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4171
----- ------------ --------------- ----- ------------ ---------------
4172
13 0.977524 1 Xe px 14 0.649654 1 Xe py
4173
10 0.610635 1 Xe px 11 0.405823 1 Xe py
4176
Vector 19 Occ=2.000000D+00 E=-2.007710D+00
4177
MO Center= -1.8D-16, 2.8D-16, -3.5D-17, r^2= 2.6D-01
4178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4179
----- ------------ --------------- ----- ------------ ---------------
4180
29 1.788817 1 Xe dxy 23 -0.732355 1 Xe dxy
4181
32 0.415002 1 Xe dyz 30 0.238145 1 Xe dxz
4182
26 -0.169905 1 Xe dyz
4184
Vector 20 Occ=2.000000D+00 E=-2.007710D+00
4185
MO Center= 2.7D-18, 1.0D-17, -2.4D-17, r^2= 2.6D-01
4186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4187
----- ------------ --------------- ----- ------------ ---------------
4188
30 1.817115 1 Xe dxz 24 -0.743941 1 Xe dxz
4189
32 -0.308827 1 Xe dyz 29 -0.171332 1 Xe dxy
4191
Vector 21 Occ=2.000000D+00 E=-2.007710D+00
4192
MO Center= 6.0D-17, 9.0D-17, -2.4D-16, r^2= 2.6D-01
4193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4194
----- ------------ --------------- ----- ------------ ---------------
4195
32 1.776764 1 Xe dyz 26 -0.727421 1 Xe dyz
4196
29 -0.445876 1 Xe dxy 30 0.262158 1 Xe dxz
4197
23 0.182545 1 Xe dxy
4199
Vector 22 Occ=2.000000D+00 E=-2.007710D+00
4200
MO Center= -4.1D-17, -8.5D-16, 6.6D-17, r^2= 2.6D-01
4201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4202
----- ------------ --------------- ----- ------------ ---------------
4203
31 1.056443 1 Xe dyy 33 -0.664923 1 Xe dzz
4204
25 -0.432516 1 Xe dyy 28 -0.391520 1 Xe dxx
4205
27 0.272225 1 Xe dzz 22 0.160291 1 Xe dxx
4207
Vector 23 Occ=2.000000D+00 E=-2.007710D+00
4208
MO Center= 2.7D-16, 1.4D-16, -2.1D-16, r^2= 2.6D-01
4209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4210
----- ------------ --------------- ----- ------------ ---------------
4211
28 0.993932 1 Xe dxx 33 -0.837280 1 Xe dzz
4212
22 -0.406924 1 Xe dxx 27 0.342789 1 Xe dzz
4213
31 -0.156652 1 Xe dyy
4215
Vector 24 Occ=2.000000D+00 E=-5.455785D-01
4216
MO Center= 8.8D-16, 4.4D-17, -2.8D-17, r^2= 1.3D+00
4217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4218
----- ------------ --------------- ----- ------------ ---------------
4219
5 0.682121 1 Xe s 6 -0.558696 1 Xe s
4220
4 0.478295 1 Xe s 3 -0.289810 1 Xe s
4222
Vector 25 Occ=2.000000D+00 E=-1.973492D-01
4223
MO Center= 1.4D-14, -1.7D-15, 1.0D-14, r^2= 2.0D+00
4224
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4225
----- ------------ --------------- ----- ------------ ---------------
4226
17 0.695349 1 Xe py 14 0.440037 1 Xe py
4227
16 -0.351417 1 Xe px 18 0.340984 1 Xe pz
4228
20 0.273481 1 Xe py 13 -0.222387 1 Xe px
4229
15 0.215784 1 Xe pz 11 0.203376 1 Xe py
4231
Vector 26 Occ=2.000000D+00 E=-1.973492D-01
4232
MO Center= 1.0D-15, -2.1D-15, 1.2D-15, r^2= 2.0D+00
4233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4234
----- ------------ --------------- ----- ------------ ---------------
4235
18 0.624387 1 Xe pz 17 -0.473326 1 Xe py
4236
15 0.395130 1 Xe pz 16 -0.330721 1 Xe px
4237
14 -0.299534 1 Xe py 21 0.245572 1 Xe pz
4238
13 -0.209290 1 Xe px 20 -0.186159 1 Xe py
4241
Vector 27 Occ=2.000000D+00 E=-1.973492D-01
4242
MO Center= 4.0D-15, -1.2D-15, 4.5D-15, r^2= 2.0D+00
4243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4244
----- ------------ --------------- ----- ------------ ---------------
4245
16 0.700288 1 Xe px 18 0.465987 1 Xe pz
4246
13 0.443163 1 Xe px 15 0.294890 1 Xe pz
4247
19 0.275424 1 Xe px 10 0.204820 1 Xe px
4250
Vector 28 Occ=0.000000D+00 E= 2.160153D-01
4251
MO Center= -1.0D-13, -3.5D-14, -3.1D-14, r^2= 4.2D+00
4252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4253
----- ------------ --------------- ----- ------------ ---------------
4254
6 4.956883 1 Xe s 5 1.806325 1 Xe s
4255
34 -1.234414 1 Xe dxx 37 -1.234414 1 Xe dyy
4256
39 -1.234414 1 Xe dzz 4 0.632669 1 Xe s
4257
28 0.599388 1 Xe dxx 31 0.599388 1 Xe dyy
4258
33 0.599388 1 Xe dzz 3 -0.403260 1 Xe s
4260
Vector 29 Occ=0.000000D+00 E= 2.691526D-01
4261
MO Center= 2.8D-14, -2.6D-14, 1.7D-16, r^2= 4.8D+00
4262
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4263
----- ------------ --------------- ----- ------------ ---------------
4264
20 -1.078510 1 Xe py 17 1.049049 1 Xe py
4265
19 0.679009 1 Xe px 16 -0.660460 1 Xe px
4266
14 0.444206 1 Xe py 21 -0.336857 1 Xe pz
4267
18 0.327655 1 Xe pz 13 -0.279663 1 Xe px
4270
Vector 30 Occ=0.000000D+00 E= 2.691526D-01
4271
MO Center= -2.3D-16, 4.6D-15, -5.5D-15, r^2= 4.8D+00
4272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4273
----- ------------ --------------- ----- ------------ ---------------
4274
21 -1.153411 1 Xe pz 18 1.121903 1 Xe pz
4275
20 0.556735 1 Xe py 17 -0.541527 1 Xe py
4276
15 0.475055 1 Xe pz 19 0.312088 1 Xe px
4277
16 -0.303563 1 Xe px 14 -0.229302 1 Xe py
4280
Vector 31 Occ=0.000000D+00 E= 2.691526D-01
4281
MO Center= 8.4D-14, 4.4D-14, 3.8D-14, r^2= 4.8D+00
4282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4283
----- ------------ --------------- ----- ------------ ---------------
4284
19 -1.085936 1 Xe px 16 1.056272 1 Xe px
4285
21 -0.542107 1 Xe pz 18 0.527299 1 Xe pz
4286
20 -0.514365 1 Xe py 17 0.500314 1 Xe py
4287
13 0.447264 1 Xe px 15 0.223278 1 Xe pz
4288
14 0.211851 1 Xe py 10 0.196013 1 Xe px
4290
Vector 32 Occ=0.000000D+00 E= 3.745227D-01
4291
MO Center= -2.6D-14, 1.3D-14, -8.3D-15, r^2= 1.8D+00
4292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4293
----- ------------ --------------- ----- ------------ ---------------
4294
35 1.713282 1 Xe dxy 29 0.623531 1 Xe dxy
4295
36 -0.562991 1 Xe dxz 23 -0.227966 1 Xe dxy
4296
30 -0.204895 1 Xe dxz
4298
Vector 33 Occ=0.000000D+00 E= 3.745227D-01
4299
MO Center= -5.3D-15, 3.1D-15, 5.2D-15, r^2= 1.8D+00
4300
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4301
----- ------------ --------------- ----- ------------ ---------------
4302
36 1.686354 1 Xe dxz 30 0.613731 1 Xe dxz
4303
35 0.556134 1 Xe dxy 24 -0.224383 1 Xe dxz
4304
29 0.202399 1 Xe dxy 39 0.201199 1 Xe dzz
4306
Vector 34 Occ=0.000000D+00 E= 3.745227D-01
4307
MO Center= -7.2D-17, -1.8D-15, -7.5D-15, r^2= 1.8D+00
4308
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4309
----- ------------ --------------- ----- ------------ ---------------
4310
38 1.749990 1 Xe dyz 32 0.636890 1 Xe dyz
4311
26 -0.232851 1 Xe dyz 36 0.233663 1 Xe dxz
4312
39 -0.229541 1 Xe dzz 34 0.194422 1 Xe dxx
4314
Vector 35 Occ=0.000000D+00 E= 3.745227D-01
4315
MO Center= 7.0D-16, 5.3D-15, -5.5D-15, r^2= 1.8D+00
4316
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4317
----- ------------ --------------- ----- ------------ ---------------
4318
39 -0.896670 1 Xe dzz 37 0.864528 1 Xe dyy
4319
33 -0.326334 1 Xe dzz 31 0.314636 1 Xe dyy
4320
38 -0.315114 1 Xe dyz 36 0.292265 1 Xe dxz
4322
Vector 36 Occ=0.000000D+00 E= 3.745227D-01
4323
MO Center= -4.0D-15, -3.6D-15, -2.6D-15, r^2= 1.8D+00
4324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4325
----- ------------ --------------- ----- ------------ ---------------
4326
34 1.022745 1 Xe dxx 37 -0.574181 1 Xe dyy
4327
39 -0.448564 1 Xe dzz 28 0.372217 1 Xe dxx
4328
38 -0.319712 1 Xe dyz 35 0.211540 1 Xe dxy
4329
31 -0.208967 1 Xe dyy 33 -0.163250 1 Xe dzz
4331
Vector 37 Occ=0.000000D+00 E= 1.255973D+00
4332
MO Center= 3.1D-15, 1.7D-15, 4.9D-16, r^2= 2.8D+00
4333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4334
----- ------------ --------------- ----- ------------ ---------------
4335
6 5.822514 1 Xe s 34 -2.762107 1 Xe dxx
4336
37 -2.762107 1 Xe dyy 39 -2.762107 1 Xe dzz
4337
28 1.597300 1 Xe dxx 31 1.597300 1 Xe dyy
4338
33 1.597300 1 Xe dzz 5 -1.449417 1 Xe s
4339
4 1.409258 1 Xe s 2 -0.153539 1 Xe s
4342
Task times cpu: 43.4s wall: 43.5s
4354
int_init: cando_txs set to always be F
4355
Caching 1-el integrals
4359
SCF calculation type: DFT
4360
Wavefunction type: closed shell.
4362
No. of electrons : 54
4363
Alpha electrons : 27
4366
Spin multiplicity: 1
4367
Use of symmetry is: off; symmetry adaption is: off
4368
Maximum number of iterations: 30
4369
AO basis - number of functions: 39
4370
number of shells: 14
4371
Convergence on energy requested: 1.00D-06
4372
Convergence on density requested: 1.00D-05
4373
Convergence on gradient requested: 5.00D-04
4377
M06-L Exchange Functional 1.000
4381
Grid used for XC integration: medium
4382
Radial quadrature: Mura-Knowles
4383
Angular quadrature: Lebedev.
4384
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4385
--- ---------- --------- --------- ---------
4388
Number of quadrature shells: 123
4389
Spatial weights used: Erf1
4391
Convergence Information
4392
-----------------------
4393
Convergence aids based upon iterative change in
4394
total energy or number of iterations.
4395
Levelshifting, if invoked, occurs when the
4396
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4397
DIIS, if invoked, will attempt to extrapolate
4398
using up to (NFOCK): 10 stored Fock matrices.
4400
Damping( 0%) Levelshifting(0.5) DIIS
4401
--------------- ------------------- ---------------
4402
dE on: start ASAP start
4403
dE off: 2 iters 30 iters 30 iters
4406
Screening Tolerance Information
4407
-------------------------------
4408
Density screening/tol_rho: 1.00D-10
4409
AO Gaussian exp screening on grid/accAOfunc: 14
4410
CD Gaussian exp screening on grid/accCDfunc: 20
4411
XC Gaussian exp screening on grid/accXCfunc: 20
4412
Schwarz screening/accCoul: 1.00D-08
4415
Superposition of Atomic Density Guess
4416
-------------------------------------
4418
Sum of atomic energies: -7231.25406038
4420
Non-variational initial energy
4421
------------------------------
4423
Total energy = -7231.254059
4424
1-e energy = -9930.471514
4425
2-e energy = 2699.217456
4429
Time after variat. SCF: 366.9
4430
Time prior to 1st pass: 366.9
4432
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4433
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4434
Max. records in memory = 27 Max. recs in file = 56114
4437
Memory utilization after 1st SCF pass:
4438
Heap Space remaining (MW): 12.77 12774765
4439
Stack Space remaining (MW): 13.11 13106904
4441
convergence iter energy DeltaE RMS-Dens Diis-err time
4442
---------------- ----- ----------------- --------- --------- --------- ------
4443
d= 0,ls=0.0,diis 1 -7230.0443808089 -7.23D+03 1.16D-02 1.49D+00 371.9
4445
d= 0,ls=0.0,diis 2 -7230.0465363901 -2.16D-03 1.19D-03 4.17D-04 376.9
4446
d= 0,ls=0.0,diis 3 -7230.0465483137 -1.19D-05 4.54D-04 3.72D-05 381.9
4447
d= 0,ls=0.0,diis 4 -7230.0465505804 -2.27D-06 1.80D-04 1.32D-05 387.0
4448
d= 0,ls=0.0,diis 5 -7230.0465522653 -1.68D-06 6.66D-06 1.52D-08 392.0
4449
d= 0,ls=0.0,diis 6 -7230.0465522679 -2.63D-09 3.32D-08 2.52D-13 397.1
4452
Total DFT energy = -7230.046552267935
4453
One electron energy = -9930.324357296533
4454
Coulomb energy = 2877.904793437448
4455
Exchange-Corr. energy = -177.626988408850
4456
Nuclear repulsion energy = 0.000000000000
4458
Numeric. integr. density = 54.000000037780
4460
Total iterative time = 30.2s
4464
DFT Final Molecular Orbital Analysis
4465
------------------------------------
4467
Vector 17 Occ=2.000000D+00 E=-5.202587D+00
4468
MO Center= -2.0D-16, -2.5D-16, 1.5D-16, r^2= 1.9D-01
4469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4470
----- ------------ --------------- ----- ------------ ---------------
4471
14 1.063105 1 Xe py 11 0.654151 1 Xe py
4472
13 0.518847 1 Xe px 10 0.319257 1 Xe px
4475
Vector 18 Occ=2.000000D+00 E=-5.202587D+00
4476
MO Center= -5.8D-16, -9.7D-17, -4.8D-17, r^2= 1.9D-01
4477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4478
----- ------------ --------------- ----- ------------ ---------------
4479
13 1.069744 1 Xe px 10 0.658236 1 Xe px
4480
14 -0.517987 1 Xe py 11 -0.318728 1 Xe py
4483
Vector 19 Occ=2.000000D+00 E=-2.303223D+00
4484
MO Center= 5.6D-16, -1.4D-15, -1.3D-15, r^2= 2.5D-01
4485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4486
----- ------------ --------------- ----- ------------ ---------------
4487
32 1.586228 1 Xe dyz 29 -0.821675 1 Xe dxy
4488
26 -0.637433 1 Xe dyz 30 0.364203 1 Xe dxz
4489
23 0.330194 1 Xe dxy 31 -0.227512 1 Xe dyy
4491
Vector 20 Occ=2.000000D+00 E=-2.303223D+00
4492
MO Center= -4.4D-16, 2.4D-16, -2.2D-16, r^2= 2.5D-01
4493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4494
----- ------------ --------------- ----- ------------ ---------------
4495
29 1.663487 1 Xe dxy 32 0.838252 1 Xe dyz
4496
23 -0.668480 1 Xe dxy 26 -0.336855 1 Xe dyz
4498
Vector 21 Occ=2.000000D+00 E=-2.303223D+00
4499
MO Center= -2.6D-16, 8.9D-17, 2.3D-16, r^2= 2.5D-01
4500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4501
----- ------------ --------------- ----- ------------ ---------------
4502
30 1.815556 1 Xe dxz 24 -0.729589 1 Xe dxz
4503
32 -0.365181 1 Xe dyz 29 0.152574 1 Xe dxy
4505
Vector 22 Occ=2.000000D+00 E=-2.303223D+00
4506
MO Center= 2.8D-16, 2.2D-16, 1.7D-16, r^2= 2.5D-01
4507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4508
----- ------------ --------------- ----- ------------ ---------------
4509
28 1.069820 1 Xe dxx 31 -0.548994 1 Xe dyy
4510
33 -0.520826 1 Xe dzz 22 -0.429912 1 Xe dxx
4511
25 0.220616 1 Xe dyy 27 0.209296 1 Xe dzz
4512
32 -0.184650 1 Xe dyz
4514
Vector 23 Occ=2.000000D+00 E=-2.303223D+00
4515
MO Center= 3.2D-17, 9.9D-16, -7.2D-16, r^2= 2.5D-01
4516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4517
----- ------------ --------------- ----- ------------ ---------------
4518
33 -0.930023 1 Xe dzz 31 0.894749 1 Xe dyy
4519
27 0.373734 1 Xe dzz 25 -0.359559 1 Xe dyy
4520
32 0.304904 1 Xe dyz 30 0.223376 1 Xe dxz
4522
Vector 24 Occ=2.000000D+00 E=-6.472225D-01
4523
MO Center= 2.9D-16, 2.4D-15, 5.9D-16, r^2= 1.2D+00
4524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4525
----- ------------ --------------- ----- ------------ ---------------
4526
5 0.670392 1 Xe s 4 0.616614 1 Xe s
4527
6 -0.422425 1 Xe s 3 -0.277589 1 Xe s
4529
Vector 25 Occ=2.000000D+00 E=-2.737686D-01
4530
MO Center= -1.2D-14, 6.7D-15, 1.4D-15, r^2= 1.8D+00
4531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4532
----- ------------ --------------- ----- ------------ ---------------
4533
17 0.813337 1 Xe py 14 0.485598 1 Xe py
4534
18 0.420379 1 Xe pz 15 0.250984 1 Xe pz
4535
11 0.219286 1 Xe py 20 0.215901 1 Xe py
4536
16 -0.177375 1 Xe px
4538
Vector 26 Occ=2.000000D+00 E=-2.737686D-01
4539
MO Center= -8.2D-16, 8.6D-16, 1.4D-15, r^2= 1.8D+00
4540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4541
----- ------------ --------------- ----- ------------ ---------------
4542
18 0.816621 1 Xe pz 15 0.487559 1 Xe pz
4543
17 -0.441483 1 Xe py 14 -0.263585 1 Xe py
4544
12 0.220172 1 Xe pz 21 0.216773 1 Xe pz
4546
Vector 27 Occ=2.000000D+00 E=-2.737686D-01
4547
MO Center= -1.1D-14, -9.2D-15, -4.7D-15, r^2= 1.8D+00
4548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4549
----- ------------ --------------- ----- ------------ ---------------
4550
16 0.911217 1 Xe px 13 0.544036 1 Xe px
4551
10 0.245676 1 Xe px 19 0.241883 1 Xe px
4554
Vector 28 Occ=0.000000D+00 E= 2.106763D-01
4555
MO Center= -1.9D-14, 5.1D-14, -9.1D-14, r^2= 4.1D+00
4556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4557
----- ------------ --------------- ----- ------------ ---------------
4558
6 4.907369 1 Xe s 5 1.764002 1 Xe s
4559
34 -1.210894 1 Xe dxx 37 -1.210894 1 Xe dyy
4560
39 -1.210894 1 Xe dzz 4 0.713313 1 Xe s
4561
28 0.642482 1 Xe dxx 31 0.642482 1 Xe dyy
4562
33 0.642482 1 Xe dzz 3 -0.388125 1 Xe s
4564
Vector 29 Occ=0.000000D+00 E= 2.478981D-01
4565
MO Center= 2.3D-14, -6.4D-14, -9.5D-15, r^2= 5.0D+00
4566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4567
----- ------------ --------------- ----- ------------ ---------------
4568
20 -1.314891 1 Xe py 17 1.203458 1 Xe py
4569
14 0.486563 1 Xe py 19 0.239258 1 Xe px
4570
16 -0.218981 1 Xe px 11 0.208237 1 Xe py
4572
Vector 30 Occ=0.000000D+00 E= 2.478981D-01
4573
MO Center= 2.8D-14, 3.4D-15, 2.4D-15, r^2= 5.0D+00
4574
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4575
----- ------------ --------------- ----- ------------ ---------------
4576
19 -1.294218 1 Xe px 16 1.184537 1 Xe px
4577
13 0.478913 1 Xe px 21 -0.249030 1 Xe pz
4578
18 0.227926 1 Xe pz 20 -0.226626 1 Xe py
4579
17 0.207420 1 Xe py 10 0.204963 1 Xe px
4581
Vector 31 Occ=0.000000D+00 E= 2.478981D-01
4582
MO Center= -1.4D-14, -1.9D-15, 9.1D-14, r^2= 5.0D+00
4583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4584
----- ------------ --------------- ----- ------------ ---------------
4585
21 -1.313075 1 Xe pz 18 1.201796 1 Xe pz
4586
15 0.485891 1 Xe pz 19 0.236920 1 Xe px
4587
16 -0.216842 1 Xe px 12 0.207949 1 Xe pz
4589
Vector 32 Occ=0.000000D+00 E= 3.230881D-01
4590
MO Center= 6.1D-16, 1.1D-14, 6.9D-16, r^2= 1.9D+00
4591
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4592
----- ------------ --------------- ----- ------------ ---------------
4593
35 1.732640 1 Xe dxy 29 0.594874 1 Xe dxy
4594
36 0.422136 1 Xe dxz 23 -0.212535 1 Xe dxy
4595
34 0.195286 1 Xe dxx
4597
Vector 33 Occ=0.000000D+00 E= 3.230881D-01
4598
MO Center= 2.4D-15, -1.4D-15, 6.2D-15, r^2= 1.9D+00
4599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4600
----- ------------ --------------- ----- ------------ ---------------
4601
36 1.626740 1 Xe dxz 30 0.558515 1 Xe dxz
4602
35 -0.505418 1 Xe dxy 38 -0.429614 1 Xe dyz
4603
34 0.253483 1 Xe dxx 39 -0.205834 1 Xe dzz
4604
24 -0.199544 1 Xe dxz 29 -0.173527 1 Xe dxy
4606
Vector 34 Occ=0.000000D+00 E= 3.230881D-01
4607
MO Center= -5.7D-16, -2.0D-15, 4.2D-15, r^2= 1.9D+00
4608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4609
----- ------------ --------------- ----- ------------ ---------------
4610
38 1.738823 1 Xe dyz 32 0.596997 1 Xe dyz
4611
36 0.334673 1 Xe dxz 39 -0.228741 1 Xe dzz
4612
26 -0.213293 1 Xe dyz 34 0.152655 1 Xe dxx
4614
Vector 35 Occ=0.000000D+00 E= 3.230881D-01
4615
MO Center= 3.1D-16, -3.7D-15, -2.6D-15, r^2= 1.9D+00
4616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4617
----- ------------ --------------- ----- ------------ ---------------
4618
39 0.959173 1 Xe dzz 34 -0.658547 1 Xe dxx
4619
36 0.554305 1 Xe dxz 33 0.329317 1 Xe dzz
4620
37 -0.300626 1 Xe dyy 38 0.294099 1 Xe dyz
4621
28 -0.226102 1 Xe dxx 30 0.190312 1 Xe dxz
4623
Vector 36 Occ=0.000000D+00 E= 3.230881D-01
4624
MO Center= 1.5D-15, 8.9D-15, 3.4D-17, r^2= 1.9D+00
4625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4626
----- ------------ --------------- ----- ------------ ---------------
4627
37 0.999444 1 Xe dyy 34 -0.736195 1 Xe dxx
4628
31 0.343143 1 Xe dyy 39 -0.263250 1 Xe dzz
4629
28 -0.252761 1 Xe dxx 36 0.245645 1 Xe dxz
4631
Vector 37 Occ=0.000000D+00 E= 1.231268D+00
4632
MO Center= 9.4D-16, -1.3D-15, 8.3D-16, r^2= 2.8D+00
4633
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4634
----- ------------ --------------- ----- ------------ ---------------
4635
6 5.864014 1 Xe s 34 -2.758960 1 Xe dxx
4636
37 -2.758960 1 Xe dyy 39 -2.758960 1 Xe dzz
4637
28 1.530756 1 Xe dxx 31 1.530756 1 Xe dyy
4638
33 1.530756 1 Xe dzz 5 -1.365009 1 Xe s
4639
4 1.293020 1 Xe s 2 -0.153891 1 Xe s
4642
Task times cpu: 33.3s wall: 33.4s
4654
int_init: cando_txs set to always be F
4655
Caching 1-el integrals
4659
SCF calculation type: DFT
4660
Wavefunction type: closed shell.
4662
No. of electrons : 54
4663
Alpha electrons : 27
4666
Spin multiplicity: 1
4667
Use of symmetry is: off; symmetry adaption is: off
4668
Maximum number of iterations: 30
4669
AO basis - number of functions: 39
4670
number of shells: 14
4671
Convergence on energy requested: 1.00D-06
4672
Convergence on density requested: 1.00D-05
4673
Convergence on gradient requested: 5.00D-04
4677
Hartree-Fock (Exact) Exchange 0.540
4678
M06-2X Exchange Functional 1.000
4682
Grid used for XC integration: medium
4683
Radial quadrature: Mura-Knowles
4684
Angular quadrature: Lebedev.
4685
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4686
--- ---------- --------- --------- ---------
4689
Number of quadrature shells: 123
4690
Spatial weights used: Erf1
4692
Convergence Information
4693
-----------------------
4694
Convergence aids based upon iterative change in
4695
total energy or number of iterations.
4696
Levelshifting, if invoked, occurs when the
4697
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
4698
DIIS, if invoked, will attempt to extrapolate
4699
using up to (NFOCK): 10 stored Fock matrices.
4701
Damping( 0%) Levelshifting(0.5) DIIS
4702
--------------- ------------------- ---------------
4703
dE on: start ASAP start
4704
dE off: 2 iters 30 iters 30 iters
4707
Screening Tolerance Information
4708
-------------------------------
4709
Density screening/tol_rho: 1.00D-10
4710
AO Gaussian exp screening on grid/accAOfunc: 14
4711
CD Gaussian exp screening on grid/accCDfunc: 20
4712
XC Gaussian exp screening on grid/accXCfunc: 20
4713
Schwarz screening/accCoul: 1.00D-08
4716
Superposition of Atomic Density Guess
4717
-------------------------------------
4719
Sum of atomic energies: -7231.25406038
4721
Non-variational initial energy
4722
------------------------------
4724
Total energy = -7231.254059
4725
1-e energy = -9930.471514
4726
2-e energy = 2699.217456
4730
Time after variat. SCF: 400.2
4731
Time prior to 1st pass: 400.2
4733
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
4734
Record size in doubles = 12289 No. of grid_pts per rec = 3070
4735
Max. records in memory = 27 Max. recs in file = 56114
4738
Memory utilization after 1st SCF pass:
4739
Heap Space remaining (MW): 12.77 12774765
4740
Stack Space remaining (MW): 13.11 13106904
4742
convergence iter energy DeltaE RMS-Dens Diis-err time
4743
---------------- ----- ----------------- --------- --------- --------- ------
4744
d= 0,ls=0.0,diis 1 -7230.7305496953 -7.23D+03 1.36D-02 9.65D+00 405.7
4746
d= 0,ls=0.0,diis 2 -7230.7380107229 -7.46D-03 1.08D-03 5.82D-04 411.1
4747
d= 0,ls=0.0,diis 3 -7230.7380197945 -9.07D-06 1.12D-04 3.25D-06 416.8
4748
d= 0,ls=0.0,diis 4 -7230.7380201128 -3.18D-07 3.71D-05 4.61D-07 422.4
4749
d= 0,ls=0.0,diis 5 -7230.7380201633 -5.05D-08 4.51D-06 2.87D-09 428.0
4752
Total DFT energy = -7230.738020163278
4753
One electron energy = -9930.160903009499
4754
Coulomb energy = 2877.701803883582
4755
Exchange-Corr. energy = -178.278921037361
4756
Nuclear repulsion energy = 0.000000000000
4758
Numeric. integr. density = 54.000000037754
4760
Total iterative time = 27.8s
4764
DFT Final Molecular Orbital Analysis
4765
------------------------------------
4767
Vector 17 Occ=2.000000D+00 E=-5.489409D+00
4768
MO Center= 5.9D-16, -2.9D-16, 1.3D-16, r^2= 1.9D-01
4769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4770
----- ------------ --------------- ----- ------------ ---------------
4771
14 1.146463 1 Xe py 11 0.705251 1 Xe py
4772
15 0.312742 1 Xe pz 8 -0.206866 1 Xe py
4775
Vector 18 Occ=2.000000D+00 E=-5.489409D+00
4776
MO Center= 1.3D-15, 1.8D-16, 8.5D-16, r^2= 1.9D-01
4777
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4778
----- ------------ --------------- ----- ------------ ---------------
4779
13 1.137595 1 Xe px 10 0.699796 1 Xe px
4780
15 -0.328234 1 Xe pz 7 -0.205266 1 Xe px
4781
12 -0.201915 1 Xe pz
4783
Vector 19 Occ=2.000000D+00 E=-2.513736D+00
4784
MO Center= -1.2D-15, 9.1D-18, 1.5D-16, r^2= 2.5D-01
4785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4786
----- ------------ --------------- ----- ------------ ---------------
4787
29 1.620871 1 Xe dxy 30 -0.730000 1 Xe dxz
4788
23 -0.646355 1 Xe dxy 32 -0.568737 1 Xe dyz
4789
24 0.291102 1 Xe dxz 26 0.226795 1 Xe dyz
4791
Vector 20 Occ=2.000000D+00 E=-2.513736D+00
4792
MO Center= -3.2D-16, -2.8D-16, -5.0D-16, r^2= 2.5D-01
4793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4794
----- ------------ --------------- ----- ------------ ---------------
4795
30 1.528987 1 Xe dxz 29 0.895296 1 Xe dxy
4796
24 -0.609714 1 Xe dxz 32 0.586376 1 Xe dyz
4797
23 -0.357017 1 Xe dxy 26 -0.233829 1 Xe dyz
4799
Vector 21 Occ=2.000000D+00 E=-2.513736D+00
4800
MO Center= 1.4D-16, -3.4D-16, -2.9D-16, r^2= 2.5D-01
4801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4802
----- ------------ --------------- ----- ------------ ---------------
4803
32 1.677111 1 Xe dyz 30 -0.783322 1 Xe dxz
4804
26 -0.668782 1 Xe dyz 24 0.312366 1 Xe dxz
4805
29 0.236767 1 Xe dxy
4807
Vector 22 Occ=2.000000D+00 E=-2.513736D+00
4808
MO Center= 2.1D-16, -5.9D-16, 1.9D-17, r^2= 2.5D-01
4809
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4810
----- ------------ --------------- ----- ------------ ---------------
4811
31 -0.936711 1 Xe dyy 28 0.929362 1 Xe dxx
4812
25 0.373532 1 Xe dyy 22 -0.370602 1 Xe dxx
4814
Vector 23 Occ=2.000000D+00 E=-2.513736D+00
4815
MO Center= -1.7D-16, -3.2D-16, -4.6D-16, r^2= 2.5D-01
4816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4817
----- ------------ --------------- ----- ------------ ---------------
4818
33 1.077266 1 Xe dzz 28 -0.544254 1 Xe dxx
4819
31 -0.533012 1 Xe dyy 27 -0.429581 1 Xe dzz
4820
22 0.217032 1 Xe dxx 25 0.212549 1 Xe dyy
4822
Vector 24 Occ=2.000000D+00 E=-7.898365D-01
4823
MO Center= 2.0D-15, 1.7D-14, 3.3D-14, r^2= 1.2D+00
4824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4825
----- ------------ --------------- ----- ------------ ---------------
4826
5 0.679295 1 Xe s 4 0.592872 1 Xe s
4827
6 -0.451307 1 Xe s 3 -0.285052 1 Xe s
4829
Vector 25 Occ=2.000000D+00 E=-3.675882D-01
4830
MO Center= 8.4D-15, -9.4D-16, -2.1D-14, r^2= 1.8D+00
4831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4832
----- ------------ --------------- ----- ------------ ---------------
4833
18 0.883201 1 Xe pz 15 0.528127 1 Xe pz
4834
12 0.238625 1 Xe pz 21 0.234365 1 Xe pz
4835
17 0.219285 1 Xe py 16 -0.204177 1 Xe px
4837
Vector 26 Occ=2.000000D+00 E=-3.675882D-01
4838
MO Center= 5.5D-15, -4.2D-15, 9.8D-15, r^2= 1.8D+00
4839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4840
----- ------------ --------------- ----- ------------ ---------------
4841
16 0.769412 1 Xe px 13 0.460084 1 Xe px
4842
17 -0.441745 1 Xe py 18 0.287549 1 Xe pz
4843
14 -0.264150 1 Xe py 10 0.207881 1 Xe px
4844
19 0.204170 1 Xe px 15 0.171945 1 Xe pz
4846
Vector 27 Occ=2.000000D+00 E=-3.675882D-01
4847
MO Center= 7.9D-15, 4.6D-15, 1.1D-14, r^2= 1.8D+00
4848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4849
----- ------------ --------------- ----- ------------ ---------------
4850
17 0.791577 1 Xe py 16 0.485937 1 Xe px
4851
14 0.473338 1 Xe py 13 0.290575 1 Xe px
4852
11 0.213870 1 Xe py 20 0.210051 1 Xe py
4854
Vector 28 Occ=0.000000D+00 E= 2.318613D-01
4855
MO Center= 1.6D-13, 8.4D-14, 1.9D-13, r^2= 4.3D+00
4856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4857
----- ------------ --------------- ----- ------------ ---------------
4858
6 5.152738 1 Xe s 5 1.691350 1 Xe s
4859
34 -1.329573 1 Xe dxx 37 -1.329573 1 Xe dyy
4860
39 -1.329573 1 Xe dzz 4 0.809757 1 Xe s
4861
28 0.727407 1 Xe dxx 31 0.727407 1 Xe dyy
4862
33 0.727407 1 Xe dzz 3 -0.390995 1 Xe s
4864
Vector 29 Occ=0.000000D+00 E= 2.660890D-01
4865
MO Center= -1.1D-13, -1.5D-13, -8.7D-15, r^2= 5.0D+00
4866
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4867
----- ------------ --------------- ----- ------------ ---------------
4868
20 -1.073662 1 Xe py 17 0.982626 1 Xe py
4869
19 -0.795982 1 Xe px 16 0.728491 1 Xe px
4870
14 0.397810 1 Xe py 13 0.294925 1 Xe px
4873
Vector 30 Occ=0.000000D+00 E= 2.660890D-01
4874
MO Center= -1.2D-13, 9.6D-14, -3.8D-14, r^2= 5.0D+00
4875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4876
----- ------------ --------------- ----- ------------ ---------------
4877
19 -1.032568 1 Xe px 16 0.945016 1 Xe px
4878
20 0.779845 1 Xe py 17 -0.713721 1 Xe py
4879
13 0.382584 1 Xe px 21 -0.337725 1 Xe pz
4880
18 0.309089 1 Xe pz 14 -0.288946 1 Xe py
4883
Vector 31 Occ=0.000000D+00 E= 2.660890D-01
4884
MO Center= 4.6D-14, -2.2D-14, -1.5D-13, r^2= 5.0D+00
4885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4886
----- ------------ --------------- ----- ------------ ---------------
4887
21 -1.293166 1 Xe pz 18 1.183519 1 Xe pz
4888
15 0.479141 1 Xe pz 19 0.297704 1 Xe px
4889
16 -0.272462 1 Xe px 12 0.205212 1 Xe pz
4890
20 -0.165847 1 Xe py 17 0.151784 1 Xe py
4892
Vector 32 Occ=0.000000D+00 E= 3.898308D-01
4893
MO Center= 4.7D-15, 5.1D-15, -6.6D-15, r^2= 1.9D+00
4894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4895
----- ------------ --------------- ----- ------------ ---------------
4896
38 1.576618 1 Xe dyz 35 -0.656762 1 Xe dxy
4897
36 0.610887 1 Xe dxz 32 0.537517 1 Xe dyz
4898
29 -0.223910 1 Xe dxy 30 0.208270 1 Xe dxz
4899
26 -0.190799 1 Xe dyz
4901
Vector 33 Occ=0.000000D+00 E= 3.898308D-01
4902
MO Center= 1.6D-14, -8.2D-15, -3.0D-15, r^2= 1.9D+00
4903
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4904
----- ------------ --------------- ----- ------------ ---------------
4905
36 1.543092 1 Xe dxz 38 -0.812810 1 Xe dyz
4906
30 0.526087 1 Xe dxz 35 -0.500760 1 Xe dxy
4907
32 -0.277112 1 Xe dyz 24 -0.186742 1 Xe dxz
4908
29 -0.170724 1 Xe dxy
4910
Vector 34 Occ=0.000000D+00 E= 3.898308D-01
4911
MO Center= -8.6D-15, -2.0D-14, 1.1D-14, r^2= 1.9D+00
4912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4913
----- ------------ --------------- ----- ------------ ---------------
4914
35 1.484914 1 Xe dxy 36 0.660914 1 Xe dxz
4915
29 0.506252 1 Xe dxy 37 0.399361 1 Xe dyy
4916
38 0.377575 1 Xe dyz 39 -0.301536 1 Xe dzz
4917
30 0.225326 1 Xe dxz 23 -0.179701 1 Xe dxy
4919
Vector 35 Occ=0.000000D+00 E= 3.898308D-01
4920
MO Center= -4.6D-15, -1.8D-15, -9.9D-15, r^2= 1.9D+00
4921
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4922
----- ------------ --------------- ----- ------------ ---------------
4923
37 0.965931 1 Xe dyy 35 -0.641791 1 Xe dxy
4924
39 -0.523045 1 Xe dzz 34 -0.442886 1 Xe dxx
4925
31 0.329315 1 Xe dyy 36 -0.278476 1 Xe dxz
4926
29 -0.218806 1 Xe dxy 33 -0.178322 1 Xe dzz
4927
28 -0.150993 1 Xe dxx
4929
Vector 36 Occ=0.000000D+00 E= 3.898308D-01
4930
MO Center= 2.9D-16, -1.0D-15, -1.7D-14, r^2= 1.9D+00
4931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4932
----- ------------ --------------- ----- ------------ ---------------
4933
34 0.942613 1 Xe dxx 39 -0.855943 1 Xe dzz
4934
28 0.321365 1 Xe dxx 33 -0.291817 1 Xe dzz
4935
36 -0.188769 1 Xe dxz
4937
Vector 37 Occ=0.000000D+00 E= 1.248445D+00
4938
MO Center= 6.1D-16, -7.0D-16, -1.8D-15, r^2= 2.7D+00
4939
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
4940
----- ------------ --------------- ----- ------------ ---------------
4941
6 5.697047 1 Xe s 34 -2.733331 1 Xe dxx
4942
37 -2.733331 1 Xe dyy 39 -2.733331 1 Xe dzz
4943
28 1.593867 1 Xe dxx 31 1.593867 1 Xe dyy
4944
33 1.593867 1 Xe dzz 5 -1.500882 1 Xe s
4945
4 1.426585 1 Xe s 2 -0.151217 1 Xe s
4948
Task times cpu: 30.9s wall: 31.0s
4960
int_init: cando_txs set to always be F
4961
Caching 1-el integrals
4965
SCF calculation type: DFT
4966
Wavefunction type: closed shell.
4968
No. of electrons : 54
4969
Alpha electrons : 27
4972
Spin multiplicity: 1
4973
Use of symmetry is: off; symmetry adaption is: off
4974
Maximum number of iterations: 30
4975
AO basis - number of functions: 39
4976
number of shells: 14
4977
Convergence on energy requested: 1.00D-06
4978
Convergence on density requested: 1.00D-05
4979
Convergence on gradient requested: 5.00D-04
4983
M06-HF Exchange Functional 1.000
4987
Grid used for XC integration: medium
4988
Radial quadrature: Mura-Knowles
4989
Angular quadrature: Lebedev.
4990
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
4991
--- ---------- --------- --------- ---------
4994
Number of quadrature shells: 123
4995
Spatial weights used: Erf1
4997
Convergence Information
4998
-----------------------
4999
Convergence aids based upon iterative change in
5000
total energy or number of iterations.
5001
Levelshifting, if invoked, occurs when the
5002
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5003
DIIS, if invoked, will attempt to extrapolate
5004
using up to (NFOCK): 10 stored Fock matrices.
5006
Damping( 0%) Levelshifting(0.5) DIIS
5007
--------------- ------------------- ---------------
5008
dE on: start ASAP start
5009
dE off: 2 iters 30 iters 30 iters
5012
Screening Tolerance Information
5013
-------------------------------
5014
Density screening/tol_rho: 1.00D-10
5015
AO Gaussian exp screening on grid/accAOfunc: 14
5016
CD Gaussian exp screening on grid/accCDfunc: 20
5017
XC Gaussian exp screening on grid/accXCfunc: 20
5018
Schwarz screening/accCoul: 1.00D-08
5021
Superposition of Atomic Density Guess
5022
-------------------------------------
5024
Sum of atomic energies: -7231.25406038
5026
Non-variational initial energy
5027
------------------------------
5029
Total energy = -7231.254059
5030
1-e energy = -9930.471514
5031
2-e energy = 2699.217456
5035
Time after variat. SCF: 431.2
5036
Time prior to 1st pass: 431.2
5038
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5039
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5040
Max. records in memory = 27 Max. recs in file = 56114
5043
Memory utilization after 1st SCF pass:
5044
Heap Space remaining (MW): 12.77 12774765
5045
Stack Space remaining (MW): 13.11 13106904
5047
convergence iter energy DeltaE RMS-Dens Diis-err time
5048
---------------- ----- ----------------- --------- --------- --------- ------
5049
d= 0,ls=0.0,diis 1 -7052.1098873741 -7.05D+03 3.71D-01 5.06D+02 436.4
5050
d= 0,ls=0.0,diis 2 -7050.9302535313 1.18D+00 3.79D-01 3.17D+01 441.6
5051
d= 0,ls=0.0,diis 3 -7051.4246107012 -4.94D-01 2.28D-01 1.10D+01 446.8
5052
d= 0,ls=0.0,diis 4 -7053.1139505819 -1.69D+00 4.24D-02 1.54D+00 451.9
5053
d= 0,ls=0.0,diis 5 -7053.2770640807 -1.63D-01 1.27D-02 2.86D-02 457.1
5055
d= 0,ls=0.0,diis 6 -7053.2773084238 -2.44D-04 6.32D-03 9.46D-03 462.3
5056
d= 0,ls=0.0,diis 7 -7053.2784882185 -1.18D-03 1.76D-03 1.62D-04 467.5
5057
d= 0,ls=0.0,diis 8 -7053.2784156063 7.26D-05 1.04D-03 7.53D-04 472.7
5058
d= 0,ls=0.0,diis 9 -7053.2785232705 -1.08D-04 1.58D-04 4.89D-06 477.9
5059
d= 0,ls=0.0,diis 10 -7053.2785244736 -1.20D-06 1.60D-05 4.06D-08 483.1
5060
d= 0,ls=0.0,diis 11 -7053.2785244803 -6.66D-09 1.07D-06 1.82D-10 488.2
5063
Total DFT energy = -7053.278524480270
5064
One electron energy = -9873.304123701915
5065
Coulomb energy = 2819.949188741061
5066
Exchange-Corr. energy = 0.076410480585
5067
Nuclear repulsion energy = 0.000000000000
5069
Numeric. integr. density = 54.000000166669
5071
Total iterative time = 57.0s
5075
DFT Final Molecular Orbital Analysis
5076
------------------------------------
5078
Vector 17 Occ=2.000000D+00 E=-3.753578D+00
5079
MO Center= 4.4D-17, 2.5D-16, -4.7D-16, r^2= 2.1D-01
5080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5081
----- ------------ --------------- ----- ------------ ---------------
5082
15 0.911101 1 Xe pz 14 0.631122 1 Xe py
5083
12 0.597642 1 Xe pz 11 0.413988 1 Xe py
5084
13 0.219743 1 Xe px 9 -0.182899 1 Xe pz
5086
Vector 18 Occ=2.000000D+00 E=-3.753578D+00
5087
MO Center= 2.0D-16, 1.2D-16, 9.4D-18, r^2= 2.1D-01
5088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5089
----- ------------ --------------- ----- ------------ ---------------
5090
13 1.105448 1 Xe px 10 0.725126 1 Xe px
5091
7 -0.221913 1 Xe px 14 -0.191861 1 Xe py
5093
Vector 19 Occ=2.000000D+00 E=-1.333764D+00
5094
MO Center= -6.4D-17, 3.1D-17, -1.7D-17, r^2= 2.9D-01
5095
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5096
----- ------------ --------------- ----- ------------ ---------------
5097
29 1.566674 1 Xe dxy 32 0.865040 1 Xe dyz
5098
23 -0.676105 1 Xe dxy 26 -0.373312 1 Xe dyz
5099
30 0.172697 1 Xe dxz 35 -0.168493 1 Xe dxy
5101
Vector 20 Occ=2.000000D+00 E=-1.333764D+00
5102
MO Center= -1.2D-18, 2.7D-16, 6.5D-18, r^2= 2.9D-01
5103
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5104
----- ------------ --------------- ----- ------------ ---------------
5105
32 1.573191 1 Xe dyz 29 -0.870533 1 Xe dxy
5106
26 -0.678918 1 Xe dyz 23 0.375683 1 Xe dxy
5107
38 -0.169194 1 Xe dyz
5109
Vector 21 Occ=2.000000D+00 E=-1.333764D+00
5110
MO Center= -6.5D-17, 2.3D-17, -2.8D-16, r^2= 2.9D-01
5111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5112
----- ------------ --------------- ----- ------------ ---------------
5113
30 1.789269 1 Xe dxz 24 -0.772167 1 Xe dxz
5114
36 -0.192433 1 Xe dxz
5116
Vector 22 Occ=2.000000D+00 E=-1.333764D+00
5117
MO Center= -3.0D-16, -5.0D-16, -1.1D-18, r^2= 2.9D-01
5118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5119
----- ------------ --------------- ----- ------------ ---------------
5120
28 0.944528 1 Xe dxx 31 -0.844825 1 Xe dyy
5121
22 -0.407615 1 Xe dxx 25 0.364588 1 Xe dyy
5123
Vector 23 Occ=2.000000D+00 E=-1.333764D+00
5124
MO Center= -2.1D-17, -4.9D-16, 1.2D-17, r^2= 2.9D-01
5125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5126
----- ------------ --------------- ----- ------------ ---------------
5127
33 1.033241 1 Xe dzz 31 -0.602999 1 Xe dyy
5128
27 -0.445900 1 Xe dzz 28 -0.430242 1 Xe dxx
5129
25 0.260227 1 Xe dyy 22 0.185673 1 Xe dxx
5131
Vector 24 Occ=2.000000D+00 E=-3.199692D-01
5132
MO Center= 3.0D-15, -9.0D-15, 1.2D-14, r^2= 1.3D+00
5133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5134
----- ------------ --------------- ----- ------------ ---------------
5135
5 0.686267 1 Xe s 6 -0.678809 1 Xe s
5136
3 -0.338728 1 Xe s 28 -0.232301 1 Xe dxx
5137
31 -0.232301 1 Xe dyy 33 -0.232301 1 Xe dzz
5140
Vector 25 Occ=2.000000D+00 E=-2.746243D-02
5141
MO Center= 1.3D-14, -1.8D-14, 2.9D-15, r^2= 2.5D+00
5142
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5143
----- ------------ --------------- ----- ------------ ---------------
5144
17 0.649086 1 Xe py 20 0.510676 1 Xe py
5145
14 0.491824 1 Xe py 11 0.243842 1 Xe py
5147
Vector 26 Occ=2.000000D+00 E=-2.746243D-02
5148
MO Center= -7.0D-15, 1.1D-14, -2.8D-15, r^2= 2.5D+00
5149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5150
----- ------------ --------------- ----- ------------ ---------------
5151
18 0.653554 1 Xe pz 21 0.514192 1 Xe pz
5152
15 0.495210 1 Xe pz 12 0.245520 1 Xe pz
5154
Vector 27 Occ=2.000000D+00 E=-2.746243D-02
5155
MO Center= -5.2D-15, 5.4D-15, -8.2D-16, r^2= 2.5D+00
5156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5157
----- ------------ --------------- ----- ------------ ---------------
5158
16 0.654040 1 Xe px 19 0.514574 1 Xe px
5159
13 0.495578 1 Xe px 10 0.245703 1 Xe px
5161
Vector 28 Occ=0.000000D+00 E= 3.055679D-01
5162
MO Center= 2.6D-13, 2.1D-13, 4.6D-14, r^2= 4.2D+00
5163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5164
----- ------------ --------------- ----- ------------ ---------------
5165
6 5.111107 1 Xe s 5 1.859337 1 Xe s
5166
34 -1.310345 1 Xe dxx 37 -1.310345 1 Xe dyy
5167
39 -1.310345 1 Xe dzz 28 0.538661 1 Xe dxx
5168
31 0.538661 1 Xe dyy 33 0.538661 1 Xe dzz
5169
4 0.511218 1 Xe s 3 -0.447682 1 Xe s
5171
Vector 29 Occ=0.000000D+00 E= 3.479294D-01
5172
MO Center= -2.3D-13, -2.3D-13, -5.1D-14, r^2= 4.3D+00
5173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5174
----- ------------ --------------- ----- ------------ ---------------
5175
17 0.974987 1 Xe py 16 0.967302 1 Xe px
5176
20 -0.883622 1 Xe py 19 -0.876657 1 Xe px
5177
14 0.464518 1 Xe py 13 0.460857 1 Xe px
5178
11 0.217914 1 Xe py 10 0.216196 1 Xe px
5179
18 0.191494 1 Xe pz 21 -0.173549 1 Xe pz
5181
Vector 30 Occ=0.000000D+00 E= 3.479294D-01
5182
MO Center= -2.3D-14, 2.5D-14, -4.2D-15, r^2= 4.3D+00
5183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5184
----- ------------ --------------- ----- ------------ ---------------
5185
17 -0.986028 1 Xe py 16 0.958990 1 Xe px
5186
20 0.893629 1 Xe py 19 -0.869124 1 Xe px
5187
14 -0.469778 1 Xe py 13 0.456896 1 Xe px
5188
11 -0.220381 1 Xe py 10 0.214338 1 Xe px
5189
18 0.176154 1 Xe pz 21 -0.159647 1 Xe pz
5191
Vector 31 Occ=0.000000D+00 E= 3.479294D-01
5192
MO Center= 1.1D-16, 7.4D-16, 6.1D-15, r^2= 4.3D+00
5193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5194
----- ------------ --------------- ----- ------------ ---------------
5195
18 1.362073 1 Xe pz 21 -1.234435 1 Xe pz
5196
15 0.648939 1 Xe pz 12 0.304429 1 Xe pz
5197
16 -0.260017 1 Xe px 19 0.235651 1 Xe px
5199
Vector 32 Occ=0.000000D+00 E= 4.983847D-01
5200
MO Center= 1.3D-15, 2.1D-14, -1.1D-14, r^2= 1.8D+00
5201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5202
----- ------------ --------------- ----- ------------ ---------------
5203
37 0.856491 1 Xe dyy 39 -0.802897 1 Xe dzz
5204
36 0.600602 1 Xe dxz 31 0.375168 1 Xe dyy
5205
38 -0.374795 1 Xe dyz 33 -0.351692 1 Xe dzz
5206
30 0.263081 1 Xe dxz 32 -0.164171 1 Xe dyz
5208
Vector 33 Occ=0.000000D+00 E= 4.983847D-01
5209
MO Center= -1.0D-14, -1.2D-14, -1.2D-15, r^2= 1.8D+00
5210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5211
----- ------------ --------------- ----- ------------ ---------------
5212
35 1.789359 1 Xe dxy 29 0.783790 1 Xe dxy
5213
23 -0.305862 1 Xe dxy 38 0.221748 1 Xe dyz
5215
Vector 34 Occ=0.000000D+00 E= 4.983847D-01
5216
MO Center= -3.6D-15, -9.6D-15, 4.0D-15, r^2= 1.8D+00
5217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5218
----- ------------ --------------- ----- ------------ ---------------
5219
38 1.657415 1 Xe dyz 32 0.725995 1 Xe dyz
5220
36 0.680611 1 Xe dxz 30 0.298127 1 Xe dxz
5221
26 -0.283309 1 Xe dyz 35 -0.205022 1 Xe dxy
5223
Vector 35 Occ=0.000000D+00 E= 4.983847D-01
5224
MO Center= 8.5D-15, -1.5D-15, 7.6D-15, r^2= 1.8D+00
5225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5226
----- ------------ --------------- ----- ------------ ---------------
5227
36 1.556242 1 Xe dxz 30 0.681678 1 Xe dxz
5228
38 -0.570300 1 Xe dyz 37 -0.398473 1 Xe dyy
5229
39 0.276720 1 Xe dzz 24 -0.266015 1 Xe dxz
5230
32 -0.249808 1 Xe dyz 31 -0.174543 1 Xe dyy
5232
Vector 36 Occ=0.000000D+00 E= 4.983847D-01
5233
MO Center= -5.4D-16, 3.9D-15, -2.3D-15, r^2= 1.8D+00
5234
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5235
----- ------------ --------------- ----- ------------ ---------------
5236
34 1.034871 1 Xe dxx 39 -0.601680 1 Xe dzz
5237
28 0.453303 1 Xe dxx 37 -0.433191 1 Xe dyy
5238
33 -0.263553 1 Xe dzz 31 -0.189750 1 Xe dyy
5239
22 -0.176895 1 Xe dxx
5241
Vector 37 Occ=0.000000D+00 E= 1.253271D+00
5242
MO Center= -2.6D-15, 1.1D-15, -3.5D-15, r^2= 2.7D+00
5243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5244
----- ------------ --------------- ----- ------------ ---------------
5245
6 5.840021 1 Xe s 34 -2.844385 1 Xe dxx
5246
37 -2.844385 1 Xe dyy 39 -2.844385 1 Xe dzz
5247
4 2.199907 1 Xe s 28 2.048066 1 Xe dxx
5248
31 2.048066 1 Xe dyy 33 2.048066 1 Xe dzz
5249
5 -1.881341 1 Xe s 3 0.174342 1 Xe s
5252
Task times cpu: 60.2s wall: 60.2s
5264
int_init: cando_txs set to always be F
5265
Caching 1-el integrals
5269
SCF calculation type: DFT
5270
Wavefunction type: closed shell.
5272
No. of electrons : 54
5273
Alpha electrons : 27
5276
Spin multiplicity: 1
5277
Use of symmetry is: off; symmetry adaption is: off
5278
Maximum number of iterations: 30
5279
AO basis - number of functions: 39
5280
number of shells: 14
5281
Convergence on energy requested: 1.00D-06
5282
Convergence on density requested: 1.00D-05
5283
Convergence on gradient requested: 5.00D-04
5287
Hartree-Fock (Exact) Exchange 0.522
5288
M08-HX gradient correction 1.000
5292
Grid used for XC integration: medium
5293
Radial quadrature: Mura-Knowles
5294
Angular quadrature: Lebedev.
5295
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5296
--- ---------- --------- --------- ---------
5299
Number of quadrature shells: 123
5300
Spatial weights used: Erf1
5302
Convergence Information
5303
-----------------------
5304
Convergence aids based upon iterative change in
5305
total energy or number of iterations.
5306
Levelshifting, if invoked, occurs when the
5307
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5308
DIIS, if invoked, will attempt to extrapolate
5309
using up to (NFOCK): 10 stored Fock matrices.
5311
Damping( 0%) Levelshifting(0.5) DIIS
5312
--------------- ------------------- ---------------
5313
dE on: start ASAP start
5314
dE off: 2 iters 30 iters 30 iters
5317
Screening Tolerance Information
5318
-------------------------------
5319
Density screening/tol_rho: 1.00D-10
5320
AO Gaussian exp screening on grid/accAOfunc: 14
5321
CD Gaussian exp screening on grid/accCDfunc: 20
5322
XC Gaussian exp screening on grid/accXCfunc: 20
5323
Schwarz screening/accCoul: 1.00D-08
5326
Superposition of Atomic Density Guess
5327
-------------------------------------
5329
Sum of atomic energies: -7231.25406038
5331
Non-variational initial energy
5332
------------------------------
5334
Total energy = -7231.254059
5335
1-e energy = -9930.471514
5336
2-e energy = 2699.217456
5340
Time after variat. SCF: 491.4
5341
Time prior to 1st pass: 491.4
5343
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5344
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5345
Max. records in memory = 27 Max. recs in file = 56114
5348
Memory utilization after 1st SCF pass:
5349
Heap Space remaining (MW): 12.77 12774765
5350
Stack Space remaining (MW): 13.11 13106904
5352
convergence iter energy DeltaE RMS-Dens Diis-err time
5353
---------------- ----- ----------------- --------- --------- --------- ------
5354
d= 0,ls=0.0,diis 1 -7232.6185151649 -7.23D+03 1.91D-02 1.48D+01 497.1
5356
d= 0,ls=0.0,diis 2 -7232.6340137113 -1.55D-02 2.57D-03 1.79D-03 502.7
5357
d= 0,ls=0.0,diis 3 -7232.6340589693 -4.53D-05 5.27D-04 6.35D-05 508.4
5358
d= 0,ls=0.0,diis 4 -7232.6340648336 -5.86D-06 1.92D-04 1.51D-05 514.1
5359
d= 0,ls=0.0,diis 5 -7232.6340666623 -1.83D-06 8.63D-06 4.01D-09 519.7
5360
d= 0,ls=0.0,diis 6 -7232.6340666631 -7.84D-10 4.63D-07 5.23D-11 525.4
5363
Total DFT energy = -7232.634066663059
5364
One electron energy = -9929.429521142056
5365
Coulomb energy = 2876.937188978576
5366
Exchange-Corr. energy = -180.141734499579
5367
Nuclear repulsion energy = 0.000000000000
5369
Numeric. integr. density = 54.000000040843
5371
Total iterative time = 34.0s
5375
DFT Final Molecular Orbital Analysis
5376
------------------------------------
5378
Vector 17 Occ=2.000000D+00 E=-5.469733D+00
5379
MO Center= 1.9D-15, -2.1D-17, 9.6D-16, r^2= 1.9D-01
5380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5381
----- ------------ --------------- ----- ------------ ---------------
5382
14 0.836536 1 Xe py 13 0.760780 1 Xe px
5383
11 0.515852 1 Xe py 10 0.469137 1 Xe px
5384
15 -0.356415 1 Xe pz 12 -0.219784 1 Xe pz
5387
Vector 18 Occ=2.000000D+00 E=-5.469733D+00
5388
MO Center= 4.5D-16, 5.9D-17, -1.3D-15, r^2= 1.9D-01
5389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5390
----- ------------ --------------- ----- ------------ ---------------
5391
15 1.049046 1 Xe pz 12 0.646897 1 Xe pz
5392
14 0.542325 1 Xe py 11 0.334426 1 Xe py
5395
Vector 19 Occ=2.000000D+00 E=-2.518577D+00
5396
MO Center= -5.0D-16, 9.2D-17, 6.2D-18, r^2= 2.5D-01
5397
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5398
----- ------------ --------------- ----- ------------ ---------------
5399
29 1.750841 1 Xe dxy 23 -0.698708 1 Xe dxy
5400
30 0.631600 1 Xe dxz 24 -0.252053 1 Xe dxz
5402
Vector 20 Occ=2.000000D+00 E=-2.518577D+00
5403
MO Center= -7.4D-17, 2.6D-16, 4.6D-16, r^2= 2.5D-01
5404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5405
----- ------------ --------------- ----- ------------ ---------------
5406
32 1.742218 1 Xe dyz 26 -0.695267 1 Xe dyz
5407
30 -0.653789 1 Xe dxz 24 0.260907 1 Xe dxz
5409
Vector 21 Occ=2.000000D+00 E=-2.518577D+00
5410
MO Center= -7.5D-16, -2.8D-16, 1.8D-17, r^2= 2.5D-01
5411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5412
----- ------------ --------------- ----- ------------ ---------------
5413
30 1.620740 1 Xe dxz 24 -0.646789 1 Xe dxz
5414
32 0.646644 1 Xe dyz 29 -0.631931 1 Xe dxy
5415
26 -0.258056 1 Xe dyz 23 0.252185 1 Xe dxy
5417
Vector 22 Occ=2.000000D+00 E=-2.518577D+00
5418
MO Center= -3.6D-16, 5.8D-16, -1.4D-16, r^2= 2.5D-01
5419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5420
----- ------------ --------------- ----- ------------ ---------------
5421
31 1.050166 1 Xe dyy 28 -0.708484 1 Xe dxx
5422
25 -0.419089 1 Xe dyy 33 -0.341681 1 Xe dzz
5423
22 0.282735 1 Xe dxx 30 -0.158197 1 Xe dxz
5425
Vector 23 Occ=2.000000D+00 E=-2.518577D+00
5426
MO Center= -1.9D-15, -3.0D-16, 1.1D-15, r^2= 2.5D-01
5427
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5428
----- ------------ --------------- ----- ------------ ---------------
5429
33 1.019227 1 Xe dzz 28 -0.809587 1 Xe dxx
5430
27 -0.406743 1 Xe dzz 22 0.323082 1 Xe dxx
5431
31 -0.209640 1 Xe dyy
5433
Vector 24 Occ=2.000000D+00 E=-7.996194D-01
5434
MO Center= 3.2D-16, 1.8D-16, -2.8D-15, r^2= 1.2D+00
5435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5436
----- ------------ --------------- ----- ------------ ---------------
5437
4 0.681790 1 Xe s 5 0.659139 1 Xe s
5438
6 -0.523686 1 Xe s 3 -0.293164 1 Xe s
5440
Vector 25 Occ=2.000000D+00 E=-3.696699D-01
5441
MO Center= 1.4D-15, 3.9D-16, -5.1D-15, r^2= 1.8D+00
5442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5443
----- ------------ --------------- ----- ------------ ---------------
5444
16 0.793534 1 Xe px 13 0.479161 1 Xe px
5445
17 0.471575 1 Xe py 14 0.284752 1 Xe py
5446
19 0.221162 1 Xe px 10 0.217410 1 Xe px
5448
Vector 26 Occ=2.000000D+00 E=-3.696699D-01
5449
MO Center= 6.8D-16, -4.7D-16, -3.0D-15, r^2= 1.8D+00
5450
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5451
----- ------------ --------------- ----- ------------ ---------------
5452
17 0.719336 1 Xe py 16 -0.441205 1 Xe px
5453
14 0.434357 1 Xe py 18 0.375254 1 Xe pz
5454
13 -0.266413 1 Xe px 15 0.226590 1 Xe pz
5455
20 0.200482 1 Xe py 11 0.197081 1 Xe py
5457
Vector 27 Occ=2.000000D+00 E=-3.696699D-01
5458
MO Center= 2.3D-15, -1.7D-15, 2.0D-15, r^2= 1.8D+00
5459
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5460
----- ------------ --------------- ----- ------------ ---------------
5461
18 0.843365 1 Xe pz 15 0.509250 1 Xe pz
5462
17 -0.336295 1 Xe py 21 0.235050 1 Xe pz
5463
12 0.231062 1 Xe pz 14 -0.203065 1 Xe py
5466
Vector 28 Occ=0.000000D+00 E= 2.187752D-01
5467
MO Center= -5.2D-14, -2.0D-14, 1.9D-13, r^2= 4.2D+00
5468
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5469
----- ------------ --------------- ----- ------------ ---------------
5470
6 5.013440 1 Xe s 5 1.706970 1 Xe s
5471
34 -1.265800 1 Xe dxx 37 -1.265800 1 Xe dyy
5472
39 -1.265800 1 Xe dzz 4 0.833707 1 Xe s
5473
28 0.717570 1 Xe dxx 31 0.717570 1 Xe dyy
5474
33 0.717570 1 Xe dzz 3 -0.396921 1 Xe s
5476
Vector 29 Occ=0.000000D+00 E= 2.608412D-01
5477
MO Center= 3.7D-14, 5.7D-15, 4.0D-15, r^2= 5.0D+00
5478
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5479
----- ------------ --------------- ----- ------------ ---------------
5480
19 -1.316323 1 Xe px 16 1.213185 1 Xe px
5481
13 0.494956 1 Xe px 10 0.212854 1 Xe px
5482
20 -0.203698 1 Xe py 17 0.187738 1 Xe py
5484
Vector 30 Occ=0.000000D+00 E= 2.608412D-01
5485
MO Center= -1.1D-14, 5.9D-17, 2.4D-15, r^2= 5.0D+00
5486
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5487
----- ------------ --------------- ----- ------------ ---------------
5488
20 -1.314679 1 Xe py 17 1.211670 1 Xe py
5489
14 0.494338 1 Xe py 11 0.212588 1 Xe py
5490
19 0.210929 1 Xe px 16 -0.194402 1 Xe px
5492
Vector 31 Occ=0.000000D+00 E= 2.608412D-01
5493
MO Center= -2.0D-14, 2.7D-14, -1.8D-13, r^2= 5.0D+00
5494
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5495
----- ------------ --------------- ----- ------------ ---------------
5496
21 -1.328029 1 Xe pz 18 1.223973 1 Xe pz
5497
15 0.499358 1 Xe pz 12 0.214747 1 Xe pz
5499
Vector 32 Occ=0.000000D+00 E= 4.017960D-01
5500
MO Center= 3.0D-14, -7.1D-15, 4.4D-16, r^2= 1.9D+00
5501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5502
----- ------------ --------------- ----- ------------ ---------------
5503
36 1.751276 1 Xe dxz 30 0.601327 1 Xe dxz
5504
38 -0.443962 1 Xe dyz 24 -0.213765 1 Xe dxz
5505
32 -0.152441 1 Xe dyz
5507
Vector 33 Occ=0.000000D+00 E= 4.017960D-01
5508
MO Center= 1.2D-14, -1.9D-15, -8.8D-17, r^2= 1.9D+00
5509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5510
----- ------------ --------------- ----- ------------ ---------------
5511
35 1.814915 1 Xe dxy 29 0.623179 1 Xe dxy
5512
23 -0.221533 1 Xe dxy
5514
Vector 34 Occ=0.000000D+00 E= 4.017960D-01
5515
MO Center= 9.9D-16, -3.4D-16, 3.0D-16, r^2= 1.9D+00
5516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5517
----- ------------ --------------- ----- ------------ ---------------
5518
38 1.733182 1 Xe dyz 32 0.595115 1 Xe dyz
5519
36 0.443088 1 Xe dxz 26 -0.211557 1 Xe dyz
5520
34 -0.178301 1 Xe dxx 30 0.152141 1 Xe dxz
5522
Vector 35 Occ=0.000000D+00 E= 4.017960D-01
5523
MO Center= -9.7D-16, -1.8D-15, -2.5D-16, r^2= 1.9D+00
5524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5525
----- ------------ --------------- ----- ------------ ---------------
5526
37 0.965033 1 Xe dyy 34 -0.820795 1 Xe dxx
5527
31 0.331359 1 Xe dyy 28 -0.281833 1 Xe dxx
5528
36 -0.167582 1 Xe dxz 38 -0.152603 1 Xe dyz
5530
Vector 36 Occ=0.000000D+00 E= 4.017960D-01
5531
MO Center= 1.0D-15, -3.6D-16, 3.1D-15, r^2= 1.9D+00
5532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5533
----- ------------ --------------- ----- ------------ ---------------
5534
39 1.027636 1 Xe dzz 34 -0.628941 1 Xe dxx
5535
37 -0.398695 1 Xe dyy 33 0.352855 1 Xe dzz
5536
38 -0.282457 1 Xe dyz 28 -0.215956 1 Xe dxx
5538
Vector 37 Occ=0.000000D+00 E= 1.256464D+00
5539
MO Center= 2.9D-16, 3.6D-16, -2.2D-15, r^2= 2.8D+00
5540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5541
----- ------------ --------------- ----- ------------ ---------------
5542
6 5.796886 1 Xe s 34 -2.749838 1 Xe dxx
5543
37 -2.749838 1 Xe dyy 39 -2.749838 1 Xe dzz
5544
28 1.550747 1 Xe dxx 31 1.550747 1 Xe dyy
5545
33 1.550747 1 Xe dzz 5 -1.398847 1 Xe s
5546
4 1.341724 1 Xe s 2 -0.152675 1 Xe s
5549
Task times cpu: 37.2s wall: 37.2s
5561
int_init: cando_txs set to always be F
5562
Caching 1-el integrals
5566
SCF calculation type: DFT
5567
Wavefunction type: closed shell.
5569
No. of electrons : 54
5570
Alpha electrons : 27
5573
Spin multiplicity: 1
5574
Use of symmetry is: off; symmetry adaption is: off
5575
Maximum number of iterations: 30
5576
AO basis - number of functions: 39
5577
number of shells: 14
5578
Convergence on energy requested: 1.00D-06
5579
Convergence on density requested: 1.00D-05
5580
Convergence on gradient requested: 5.00D-04
5584
Hartree-Fock (Exact) Exchange 0.568
5585
M08-SO gradient correction 1.000
5589
Grid used for XC integration: medium
5590
Radial quadrature: Mura-Knowles
5591
Angular quadrature: Lebedev.
5592
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5593
--- ---------- --------- --------- ---------
5596
Number of quadrature shells: 123
5597
Spatial weights used: Erf1
5599
Convergence Information
5600
-----------------------
5601
Convergence aids based upon iterative change in
5602
total energy or number of iterations.
5603
Levelshifting, if invoked, occurs when the
5604
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5605
DIIS, if invoked, will attempt to extrapolate
5606
using up to (NFOCK): 10 stored Fock matrices.
5608
Damping( 0%) Levelshifting(0.5) DIIS
5609
--------------- ------------------- ---------------
5610
dE on: start ASAP start
5611
dE off: 2 iters 30 iters 30 iters
5614
Screening Tolerance Information
5615
-------------------------------
5616
Density screening/tol_rho: 1.00D-10
5617
AO Gaussian exp screening on grid/accAOfunc: 14
5618
CD Gaussian exp screening on grid/accCDfunc: 20
5619
XC Gaussian exp screening on grid/accXCfunc: 20
5620
Schwarz screening/accCoul: 1.00D-08
5623
Superposition of Atomic Density Guess
5624
-------------------------------------
5626
Sum of atomic energies: -7231.25406038
5628
Non-variational initial energy
5629
------------------------------
5631
Total energy = -7231.254059
5632
1-e energy = -9930.471514
5633
2-e energy = 2699.217456
5637
Time after variat. SCF: 528.6
5638
Time prior to 1st pass: 528.6
5640
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5641
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5642
Max. records in memory = 27 Max. recs in file = 56114
5645
Memory utilization after 1st SCF pass:
5646
Heap Space remaining (MW): 12.77 12774765
5647
Stack Space remaining (MW): 13.11 13106904
5649
convergence iter energy DeltaE RMS-Dens Diis-err time
5650
---------------- ----- ----------------- --------- --------- --------- ------
5651
d= 0,ls=0.0,diis 1 -7231.9745301367 -7.23D+03 2.42D-02 9.46D+00 534.3
5653
d= 0,ls=0.0,diis 2 -7231.9943944310 -1.99D-02 2.67D-03 2.10D-03 539.9
5654
d= 0,ls=0.0,diis 3 -7231.9944863994 -9.20D-05 3.08D-04 1.67D-05 545.5
5655
d= 0,ls=0.0,diis 4 -7231.9944886696 -2.27D-06 1.08D-04 3.66D-06 551.2
5656
d= 0,ls=0.0,diis 5 -7231.9944891322 -4.63D-07 2.06D-05 6.14D-08 556.9
5657
d= 0,ls=0.0,diis 6 -7231.9944891440 -1.18D-08 1.19D-06 2.69D-10 562.6
5660
Total DFT energy = -7231.994489144014
5661
One electron energy = -9929.667602076741
5662
Coulomb energy = 2877.190831894968
5663
Exchange-Corr. energy = -179.517718962241
5664
Nuclear repulsion energy = 0.000000000000
5666
Numeric. integr. density = 54.000000043711
5668
Total iterative time = 34.0s
5672
DFT Final Molecular Orbital Analysis
5673
------------------------------------
5675
Vector 17 Occ=2.000000D+00 E=-5.427481D+00
5676
MO Center= 5.5D-17, -1.6D-16, -8.6D-16, r^2= 1.9D-01
5677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5678
----- ------------ --------------- ----- ------------ ---------------
5679
15 1.184283 1 Xe pz 12 0.730932 1 Xe pz
5682
Vector 18 Occ=2.000000D+00 E=-5.427481D+00
5683
MO Center= 4.2D-16, -4.6D-16, 3.7D-17, r^2= 1.9D-01
5684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5685
----- ------------ --------------- ----- ------------ ---------------
5686
13 0.865367 1 Xe px 14 0.808857 1 Xe py
5687
10 0.534099 1 Xe px 11 0.499222 1 Xe py
5690
Vector 19 Occ=2.000000D+00 E=-2.505184D+00
5691
MO Center= 1.0D-17, 4.4D-16, -1.4D-16, r^2= 2.5D-01
5692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5693
----- ------------ --------------- ----- ------------ ---------------
5694
32 1.861351 1 Xe dyz 26 -0.743586 1 Xe dyz
5696
Vector 20 Occ=2.000000D+00 E=-2.505184D+00
5697
MO Center= -3.4D-16, 1.3D-16, -7.6D-18, r^2= 2.5D-01
5698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5699
----- ------------ --------------- ----- ------------ ---------------
5700
29 1.845177 1 Xe dxy 23 -0.737125 1 Xe dxy
5701
30 0.244469 1 Xe dxz
5703
Vector 21 Occ=2.000000D+00 E=-2.505184D+00
5704
MO Center= -4.1D-16, -6.0D-17, 4.8D-16, r^2= 2.5D-01
5705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5706
----- ------------ --------------- ----- ------------ ---------------
5707
30 1.849124 1 Xe dxz 24 -0.738702 1 Xe dxz
5708
29 -0.243865 1 Xe dxy
5710
Vector 22 Occ=2.000000D+00 E=-2.505184D+00
5711
MO Center= -3.3D-16, 5.4D-17, 2.2D-16, r^2= 2.5D-01
5712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5713
----- ------------ --------------- ----- ------------ ---------------
5714
28 1.076358 1 Xe dxx 33 -0.564944 1 Xe dzz
5715
31 -0.511413 1 Xe dyy 22 -0.429991 1 Xe dxx
5716
27 0.225688 1 Xe dzz 25 0.204303 1 Xe dyy
5718
Vector 23 Occ=2.000000D+00 E=-2.505184D+00
5719
MO Center= -1.8D-19, 1.7D-16, 2.7D-16, r^2= 2.5D-01
5720
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5721
----- ------------ --------------- ----- ------------ ---------------
5722
31 0.947665 1 Xe dyy 33 -0.916864 1 Xe dzz
5723
25 -0.378580 1 Xe dyy 27 0.366276 1 Xe dzz
5725
Vector 24 Occ=2.000000D+00 E=-7.908960D-01
5726
MO Center= 4.7D-16, -2.6D-15, 2.3D-15, r^2= 1.2D+00
5727
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5728
----- ------------ --------------- ----- ------------ ---------------
5729
4 0.716713 1 Xe s 5 0.679126 1 Xe s
5730
6 -0.574870 1 Xe s 3 -0.300694 1 Xe s
5732
Vector 25 Occ=2.000000D+00 E=-3.573086D-01
5733
MO Center= 5.2D-15, -1.0D-14, -6.6D-16, r^2= 1.8D+00
5734
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5735
----- ------------ --------------- ----- ------------ ---------------
5736
16 0.905875 1 Xe px 13 0.549467 1 Xe px
5737
19 0.263517 1 Xe px 10 0.249760 1 Xe px
5739
Vector 26 Occ=2.000000D+00 E=-3.573086D-01
5740
MO Center= 5.9D-15, 1.6D-15, -9.5D-17, r^2= 1.8D+00
5741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5742
----- ------------ --------------- ----- ------------ ---------------
5743
17 0.910023 1 Xe py 14 0.551983 1 Xe py
5744
20 0.264723 1 Xe py 11 0.250904 1 Xe py
5746
Vector 27 Occ=2.000000D+00 E=-3.573086D-01
5747
MO Center= 5.0D-16, -2.2D-15, -3.0D-16, r^2= 1.8D+00
5748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5749
----- ------------ --------------- ----- ------------ ---------------
5750
18 0.910502 1 Xe pz 15 0.552274 1 Xe pz
5751
21 0.264863 1 Xe pz 12 0.251036 1 Xe pz
5753
Vector 28 Occ=0.000000D+00 E= 2.000818D-01
5754
MO Center= 2.1D-13, -9.1D-14, -4.1D-13, r^2= 4.1D+00
5755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5756
----- ------------ --------------- ----- ------------ ---------------
5757
6 4.892002 1 Xe s 5 1.742760 1 Xe s
5758
34 -1.204763 1 Xe dxx 37 -1.204763 1 Xe dyy
5759
39 -1.204763 1 Xe dzz 4 0.765151 1 Xe s
5760
28 0.666630 1 Xe dxx 31 0.666630 1 Xe dyy
5761
33 0.666630 1 Xe dzz 3 -0.395060 1 Xe s
5763
Vector 29 Occ=0.000000D+00 E= 2.468625D-01
5764
MO Center= -2.3D-13, -4.3D-14, 4.6D-14, r^2= 4.9D+00
5765
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5766
----- ------------ --------------- ----- ------------ ---------------
5767
19 -1.319168 1 Xe px 16 1.223436 1 Xe px
5768
13 0.501533 1 Xe px 10 0.216199 1 Xe px
5769
21 0.195371 1 Xe pz 18 -0.181193 1 Xe pz
5771
Vector 30 Occ=0.000000D+00 E= 2.468625D-01
5772
MO Center= -7.1D-16, 8.5D-14, -2.4D-15, r^2= 4.9D+00
5773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5774
----- ------------ --------------- ----- ------------ ---------------
5775
20 -1.332821 1 Xe py 17 1.236099 1 Xe py
5776
14 0.506724 1 Xe py 11 0.218437 1 Xe py
5778
Vector 31 Occ=0.000000D+00 E= 2.468625D-01
5779
MO Center= 5.4D-14, 1.5D-14, 3.8D-13, r^2= 4.9D+00
5780
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5781
----- ------------ --------------- ----- ------------ ---------------
5782
21 -1.318680 1 Xe pz 18 1.222984 1 Xe pz
5783
15 0.501347 1 Xe pz 12 0.216119 1 Xe pz
5784
19 -0.194638 1 Xe px 16 0.180513 1 Xe px
5786
Vector 32 Occ=0.000000D+00 E= 4.074065D-01
5787
MO Center= -2.3D-14, 4.3D-14, -1.1D-14, r^2= 1.9D+00
5788
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5789
----- ------------ --------------- ----- ------------ ---------------
5790
35 1.586728 1 Xe dxy 38 0.688520 1 Xe dyz
5791
29 0.544843 1 Xe dxy 34 -0.302803 1 Xe dxx
5792
32 0.236421 1 Xe dyz 23 -0.193946 1 Xe dxy
5793
36 -0.187028 1 Xe dxz 39 0.175251 1 Xe dzz
5795
Vector 33 Occ=0.000000D+00 E= 4.074065D-01
5796
MO Center= -4.8D-15, 1.1D-14, 3.2D-15, r^2= 1.9D+00
5797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5798
----- ------------ --------------- ----- ------------ ---------------
5799
38 1.654840 1 Xe dyz 35 -0.632230 1 Xe dxy
5800
32 0.568231 1 Xe dyz 29 -0.217092 1 Xe dxy
5801
26 -0.202271 1 Xe dyz 36 -0.201890 1 Xe dxz
5802
34 0.183329 1 Xe dxx 39 -0.169596 1 Xe dzz
5804
Vector 34 Occ=0.000000D+00 E= 4.074065D-01
5805
MO Center= -4.4D-16, -8.0D-17, -1.2D-16, r^2= 1.9D+00
5806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5807
----- ------------ --------------- ----- ------------ ---------------
5808
36 1.796372 1 Xe dxz 30 0.616830 1 Xe dxz
5809
38 0.254257 1 Xe dyz 24 -0.219571 1 Xe dxz
5811
Vector 35 Occ=0.000000D+00 E= 4.074065D-01
5812
MO Center= -1.1D-15, -1.5D-15, 1.2D-15, r^2= 1.9D+00
5813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5814
----- ------------ --------------- ----- ------------ ---------------
5815
37 1.036075 1 Xe dyy 34 -0.573463 1 Xe dxx
5816
39 -0.462612 1 Xe dzz 31 0.355763 1 Xe dyy
5817
35 -0.261976 1 Xe dxy 28 -0.196913 1 Xe dxx
5818
33 -0.158850 1 Xe dzz
5820
Vector 36 Occ=0.000000D+00 E= 4.074065D-01
5821
MO Center= -1.5D-14, -5.3D-15, -3.7D-15, r^2= 1.9D+00
5822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5823
----- ------------ --------------- ----- ------------ ---------------
5824
39 0.909619 1 Xe dzz 34 -0.804488 1 Xe dxx
5825
35 -0.554345 1 Xe dxy 33 0.312341 1 Xe dzz
5826
28 -0.276241 1 Xe dxx 29 -0.190348 1 Xe dxy
5827
38 0.155529 1 Xe dyz
5829
Vector 37 Occ=0.000000D+00 E= 1.205309D+00
5830
MO Center= -1.4D-15, 2.6D-16, 2.6D-15, r^2= 2.8D+00
5831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5832
----- ------------ --------------- ----- ------------ ---------------
5833
6 5.894956 1 Xe s 34 -2.779655 1 Xe dxx
5834
37 -2.779655 1 Xe dyy 39 -2.779655 1 Xe dzz
5835
28 1.584115 1 Xe dxx 31 1.584115 1 Xe dyy
5836
33 1.584115 1 Xe dzz 4 1.404378 1 Xe s
5837
5 -1.365382 1 Xe s 2 -0.150541 1 Xe s
5840
Task times cpu: 37.2s wall: 37.2s
5852
int_init: cando_txs set to always be F
5853
Caching 1-el integrals
5857
SCF calculation type: DFT
5858
Wavefunction type: closed shell.
5860
No. of electrons : 54
5861
Alpha electrons : 27
5864
Spin multiplicity: 1
5865
Use of symmetry is: off; symmetry adaption is: off
5866
Maximum number of iterations: 30
5867
AO basis - number of functions: 39
5868
number of shells: 14
5869
Convergence on energy requested: 1.00D-06
5870
Convergence on density requested: 1.00D-05
5871
Convergence on gradient requested: 5.00D-04
5875
Hartree-Fock (Exact) Exchange 1.000
5876
M11 gradient correction 1.000
5880
Grid used for XC integration: medium
5881
Radial quadrature: Mura-Knowles
5882
Angular quadrature: Lebedev.
5883
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
5884
--- ---------- --------- --------- ---------
5887
Number of quadrature shells: 123
5888
Spatial weights used: Erf1
5890
Convergence Information
5891
-----------------------
5892
Convergence aids based upon iterative change in
5893
total energy or number of iterations.
5894
Levelshifting, if invoked, occurs when the
5895
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
5896
DIIS, if invoked, will attempt to extrapolate
5897
using up to (NFOCK): 10 stored Fock matrices.
5899
Damping( 0%) Levelshifting(0.5) DIIS
5900
--------------- ------------------- ---------------
5901
dE on: start ASAP start
5902
dE off: 2 iters 30 iters 30 iters
5905
Screening Tolerance Information
5906
-------------------------------
5907
Density screening/tol_rho: 1.00D-10
5908
AO Gaussian exp screening on grid/accAOfunc: 14
5909
CD Gaussian exp screening on grid/accCDfunc: 20
5910
XC Gaussian exp screening on grid/accXCfunc: 20
5911
Schwarz screening/accCoul: 1.00D-08
5914
Superposition of Atomic Density Guess
5915
-------------------------------------
5917
Sum of atomic energies: -7231.25406038
5919
Non-variational initial energy
5920
------------------------------
5922
Total energy = -7231.254059
5923
1-e energy = -9930.471514
5924
2-e energy = 2699.217456
5928
Time after variat. SCF: 565.8
5929
Time prior to 1st pass: 565.8
5931
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
5932
Record size in doubles = 12289 No. of grid_pts per rec = 3070
5933
Max. records in memory = 27 Max. recs in file = 56114
5936
Memory utilization after 1st SCF pass:
5937
Heap Space remaining (MW): 12.77 12774765
5938
Stack Space remaining (MW): 13.11 13106904
5940
convergence iter energy DeltaE RMS-Dens Diis-err time
5941
---------------- ----- ----------------- --------- --------- --------- ------
5942
d= 0,ls=0.0,diis 1 -7328.0631701790 -7.33D+03 1.35D-01 6.03D+01 571.5
5943
d= 0,ls=0.0,diis 2 -7328.2657540859 -2.03D-01 1.42D-02 3.43D-02 577.1
5945
d= 0,ls=0.0,diis 3 -7328.2679709858 -2.22D-03 1.16D-03 2.76D-04 582.7
5946
d= 0,ls=0.0,diis 4 -7328.2679864212 -1.54D-05 5.84D-05 4.36D-07 588.5
5947
d= 0,ls=0.0,diis 5 -7328.2679864747 -5.35D-08 1.08D-05 1.25D-08 594.2
5948
d= 0,ls=0.0,diis 6 -7328.2679864765 -1.82D-09 4.54D-07 2.17D-11 599.9
5951
Total DFT energy = -7328.267986476480
5952
One electron energy = -9951.525773444935
5953
Coulomb energy = 2900.105913267552
5954
Exchange-Corr. energy = -276.848126299097
5955
Nuclear repulsion energy = 0.000000000000
5957
Numeric. integr. density = 54.000000007506
5959
Total iterative time = 34.1s
5963
DFT Final Molecular Orbital Analysis
5964
------------------------------------
5966
Vector 17 Occ=2.000000D+00 E=-6.513896D+00
5967
MO Center= -3.2D-16, 5.2D-16, 6.3D-16, r^2= 1.9D-01
5968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5969
----- ------------ --------------- ----- ------------ ---------------
5970
15 0.979506 1 Xe pz 13 -0.704455 1 Xe px
5971
12 0.584601 1 Xe pz 10 -0.420441 1 Xe px
5974
Vector 18 Occ=2.000000D+00 E=-6.513896D+00
5975
MO Center= -9.5D-17, -1.0D-16, -1.6D-16, r^2= 1.9D-01
5976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5977
----- ------------ --------------- ----- ------------ ---------------
5978
13 0.838060 1 Xe px 14 -0.685319 1 Xe py
5979
15 0.540090 1 Xe pz 10 0.500181 1 Xe px
5980
11 -0.409021 1 Xe py 12 0.322343 1 Xe pz
5982
Vector 19 Occ=2.000000D+00 E=-3.263342D+00
5983
MO Center= -1.6D-17, 5.3D-17, -1.2D-16, r^2= 2.4D-01
5984
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5985
----- ------------ --------------- ----- ------------ ---------------
5986
29 1.472421 1 Xe dxy 30 -1.090445 1 Xe dxz
5987
23 -0.562224 1 Xe dxy 32 -0.449075 1 Xe dyz
5988
24 0.416372 1 Xe dxz 26 0.171473 1 Xe dyz
5990
Vector 20 Occ=2.000000D+00 E=-3.263342D+00
5991
MO Center= 3.1D-16, -3.4D-16, -9.5D-17, r^2= 2.4D-01
5992
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
5993
----- ------------ --------------- ----- ------------ ---------------
5994
30 1.399087 1 Xe dxz 32 -1.043643 1 Xe dyz
5995
29 0.714416 1 Xe dxy 24 -0.534222 1 Xe dxz
5996
26 0.398501 1 Xe dyz 23 -0.272790 1 Xe dxy
5998
Vector 21 Occ=2.000000D+00 E=-3.263342D+00
5999
MO Center= -4.7D-17, -1.4D-16, -1.2D-16, r^2= 2.4D-01
6000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6001
----- ------------ --------------- ----- ------------ ---------------
6002
32 1.504466 1 Xe dyz 29 0.936635 1 Xe dxy
6003
30 0.642361 1 Xe dxz 26 -0.574460 1 Xe dyz
6004
23 -0.357641 1 Xe dxy 24 -0.245277 1 Xe dxz
6006
Vector 22 Occ=2.000000D+00 E=-3.263342D+00
6007
MO Center= 8.8D-17, -6.8D-17, -1.7D-18, r^2= 2.4D-01
6008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6009
----- ------------ --------------- ----- ------------ ---------------
6010
28 0.974817 1 Xe dxx 31 -0.906179 1 Xe dyy
6011
22 -0.372220 1 Xe dxx 25 0.346012 1 Xe dyy
6013
Vector 23 Occ=2.000000D+00 E=-3.263342D+00
6014
MO Center= -1.1D-16, -1.2D-16, -3.9D-16, r^2= 2.4D-01
6015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6016
----- ------------ --------------- ----- ------------ ---------------
6017
33 1.086041 1 Xe dzz 31 -0.602354 1 Xe dyy
6018
28 -0.483687 1 Xe dxx 27 -0.414690 1 Xe dzz
6019
25 0.230001 1 Xe dyy 22 0.184689 1 Xe dxx
6021
Vector 24 Occ=2.000000D+00 E=-1.076587D+00
6022
MO Center= -3.7D-15, 3.3D-15, 1.7D-15, r^2= 1.1D+00
6023
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6024
----- ------------ --------------- ----- ------------ ---------------
6025
4 0.921642 1 Xe s 5 0.680286 1 Xe s
6026
6 -0.325826 1 Xe s 3 -0.273285 1 Xe s
6027
28 0.171668 1 Xe dxx 31 0.171668 1 Xe dyy
6028
33 0.171668 1 Xe dzz
6030
Vector 25 Occ=2.000000D+00 E=-5.547251D-01
6031
MO Center= -1.1D-14, -3.1D-15, -3.6D-15, r^2= 1.5D+00
6032
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6033
----- ------------ --------------- ----- ------------ ---------------
6034
17 1.039746 1 Xe py 14 0.568517 1 Xe py
6035
11 0.246164 1 Xe py 16 -0.155454 1 Xe px
6037
Vector 26 Occ=2.000000D+00 E=-5.547251D-01
6038
MO Center= -9.2D-16, -8.7D-16, -1.9D-15, r^2= 1.5D+00
6039
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6040
----- ------------ --------------- ----- ------------ ---------------
6041
18 -0.767755 1 Xe pz 16 0.705014 1 Xe px
6042
15 -0.419796 1 Xe pz 13 0.385491 1 Xe px
6043
12 -0.181769 1 Xe pz 10 0.166915 1 Xe px
6045
Vector 27 Occ=2.000000D+00 E=-5.547251D-01
6046
MO Center= 2.9D-15, -4.6D-15, 5.1D-15, r^2= 1.5D+00
6047
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6048
----- ------------ --------------- ----- ------------ ---------------
6049
16 0.766516 1 Xe px 18 0.718186 1 Xe pz
6050
13 0.419119 1 Xe px 15 0.392692 1 Xe pz
6051
10 0.181476 1 Xe px 12 0.170034 1 Xe pz
6053
Vector 28 Occ=0.000000D+00 E= 2.547913D-01
6054
MO Center= -1.1D-13, 5.1D-14, 5.0D-14, r^2= 4.2D+00
6055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6056
----- ------------ --------------- ----- ------------ ---------------
6057
6 4.934081 1 Xe s 5 1.639461 1 Xe s
6058
34 -1.223787 1 Xe dxx 37 -1.223787 1 Xe dyy
6059
39 -1.223787 1 Xe dzz 4 0.897545 1 Xe s
6060
28 0.760436 1 Xe dxx 31 0.760436 1 Xe dyy
6061
33 0.760436 1 Xe dzz 3 -0.363172 1 Xe s
6063
Vector 29 Occ=0.000000D+00 E= 2.804733D-01
6064
MO Center= 1.5D-14, 7.4D-16, -5.8D-14, r^2= 5.2D+00
6065
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6066
----- ------------ --------------- ----- ------------ ---------------
6067
21 1.342878 1 Xe pz 18 -1.110685 1 Xe pz
6068
15 -0.414537 1 Xe pz 19 -0.183639 1 Xe px
6069
12 -0.169916 1 Xe pz 16 0.151887 1 Xe px
6071
Vector 30 Occ=0.000000D+00 E= 2.804733D-01
6072
MO Center= -8.9D-15, -2.5D-14, -1.4D-15, r^2= 5.2D+00
6073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6074
----- ------------ --------------- ----- ------------ ---------------
6075
20 1.310028 1 Xe py 17 -1.083515 1 Xe py
6076
14 -0.404397 1 Xe py 19 0.341770 1 Xe px
6077
16 -0.282676 1 Xe px 11 -0.165759 1 Xe py
6079
Vector 31 Occ=0.000000D+00 E= 2.804733D-01
6080
MO Center= 1.1D-13, -3.0D-14, 1.4D-14, r^2= 5.2D+00
6081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6082
----- ------------ --------------- ----- ------------ ---------------
6083
19 1.298826 1 Xe px 16 -1.074250 1 Xe px
6084
13 -0.400939 1 Xe px 20 -0.347664 1 Xe py
6085
17 0.287551 1 Xe py 21 0.172219 1 Xe pz
6086
10 -0.164342 1 Xe px
6088
Vector 32 Occ=0.000000D+00 E= 4.006581D-01
6089
MO Center= 8.2D-15, 1.3D-14, -9.3D-15, r^2= 1.9D+00
6090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6091
----- ------------ --------------- ----- ------------ ---------------
6092
35 1.432540 1 Xe dxy 36 -0.672655 1 Xe dxz
6093
39 -0.489733 1 Xe dzz 29 0.436066 1 Xe dxy
6094
37 0.298307 1 Xe dyy 38 0.259707 1 Xe dyz
6095
30 -0.204756 1 Xe dxz 34 0.191425 1 Xe dxx
6097
Vector 33 Occ=0.000000D+00 E= 4.006581D-01
6098
MO Center= 2.3D-15, -3.9D-15, 1.4D-15, r^2= 1.9D+00
6099
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6100
----- ------------ --------------- ----- ------------ ---------------
6101
37 0.996272 1 Xe dyy 34 -0.713689 1 Xe dxx
6102
35 -0.331500 1 Xe dxy 31 0.303266 1 Xe dyy
6103
39 -0.282583 1 Xe dzz 28 -0.217247 1 Xe dxx
6104
36 0.167077 1 Xe dxz
6106
Vector 34 Occ=0.000000D+00 E= 4.006581D-01
6107
MO Center= 3.9D-15, 3.5D-16, 1.2D-15, r^2= 1.9D+00
6108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6109
----- ------------ --------------- ----- ------------ ---------------
6110
36 1.564041 1 Xe dxz 35 0.870167 1 Xe dxy
6111
30 0.476095 1 Xe dxz 29 0.264879 1 Xe dxy
6112
24 -0.160767 1 Xe dxz 39 0.159899 1 Xe dzz
6114
Vector 35 Occ=0.000000D+00 E= 4.006581D-01
6115
MO Center= -2.9D-17, -1.3D-15, 6.8D-16, r^2= 1.9D+00
6116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6117
----- ------------ --------------- ----- ------------ ---------------
6118
38 1.758727 1 Xe dyz 32 0.535357 1 Xe dyz
6119
39 0.225649 1 Xe dzz 26 -0.180779 1 Xe dyz
6120
34 -0.180822 1 Xe dxx 35 -0.154599 1 Xe dxy
6122
Vector 36 Occ=0.000000D+00 E= 4.006581D-01
6123
MO Center= -1.2D-15, 6.3D-16, -1.4D-15, r^2= 1.9D+00
6124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6125
----- ------------ --------------- ----- ------------ ---------------
6126
39 0.839542 1 Xe dzz 34 -0.711123 1 Xe dxx
6127
35 0.599889 1 Xe dxy 36 -0.601386 1 Xe dxz
6128
38 -0.357005 1 Xe dyz 33 0.255557 1 Xe dzz
6129
28 -0.216466 1 Xe dxx 29 0.182606 1 Xe dxy
6130
30 -0.183062 1 Xe dxz
6132
Vector 37 Occ=0.000000D+00 E= 1.258419D+00
6133
MO Center= 8.0D-17, -2.7D-16, 5.4D-18, r^2= 2.8D+00
6134
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6135
----- ------------ --------------- ----- ------------ ---------------
6136
6 5.827383 1 Xe s 34 -2.728072 1 Xe dxx
6137
37 -2.728072 1 Xe dyy 39 -2.728072 1 Xe dzz
6138
28 1.393211 1 Xe dxx 31 1.393211 1 Xe dyy
6139
33 1.393211 1 Xe dzz 5 -1.211228 1 Xe s
6140
4 1.080829 1 Xe s 2 -0.150096 1 Xe s
6143
Task times cpu: 37.3s wall: 37.3s
6155
int_init: cando_txs set to always be F
6156
Caching 1-el integrals
6160
SCF calculation type: DFT
6161
Wavefunction type: closed shell.
6163
No. of electrons : 54
6164
Alpha electrons : 27
6167
Spin multiplicity: 1
6168
Use of symmetry is: off; symmetry adaption is: off
6169
Maximum number of iterations: 30
6170
AO basis - number of functions: 39
6171
number of shells: 14
6172
Convergence on energy requested: 1.00D-06
6173
Convergence on density requested: 1.00D-05
6174
Convergence on gradient requested: 5.00D-04
6178
M11-L gradient correction 1.000
6182
Grid used for XC integration: medium
6183
Radial quadrature: Mura-Knowles
6184
Angular quadrature: Lebedev.
6185
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6186
--- ---------- --------- --------- ---------
6189
Number of quadrature shells: 123
6190
Spatial weights used: Erf1
6192
Convergence Information
6193
-----------------------
6194
Convergence aids based upon iterative change in
6195
total energy or number of iterations.
6196
Levelshifting, if invoked, occurs when the
6197
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6198
DIIS, if invoked, will attempt to extrapolate
6199
using up to (NFOCK): 10 stored Fock matrices.
6201
Damping( 0%) Levelshifting(0.5) DIIS
6202
--------------- ------------------- ---------------
6203
dE on: start ASAP start
6204
dE off: 2 iters 30 iters 30 iters
6207
Screening Tolerance Information
6208
-------------------------------
6209
Density screening/tol_rho: 1.00D-10
6210
AO Gaussian exp screening on grid/accAOfunc: 14
6211
CD Gaussian exp screening on grid/accCDfunc: 20
6212
XC Gaussian exp screening on grid/accXCfunc: 20
6213
Schwarz screening/accCoul: 1.00D-08
6216
Superposition of Atomic Density Guess
6217
-------------------------------------
6219
Sum of atomic energies: -7231.25406038
6221
Non-variational initial energy
6222
------------------------------
6224
Total energy = -7231.254059
6225
1-e energy = -9930.471514
6226
2-e energy = 2699.217456
6230
Time after variat. SCF: 603.1
6231
Time prior to 1st pass: 603.1
6233
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6234
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6235
Max. records in memory = 27 Max. recs in file = 56114
6238
Memory utilization after 1st SCF pass:
6239
Heap Space remaining (MW): 12.77 12774765
6240
Stack Space remaining (MW): 13.11 13106904
6242
convergence iter energy DeltaE RMS-Dens Diis-err time
6243
---------------- ----- ----------------- --------- --------- --------- ------
6244
d= 0,ls=0.0,diis 1 -7232.3201406433 -7.23D+03 4.15D-02 7.08D+01 608.3
6245
d= 0,ls=0.0,diis 2 -7232.3744798157 -5.43D-02 9.77D-03 8.93D-03 613.6
6247
d= 0,ls=0.0,diis 3 -7232.3746439179 -1.64D-04 4.83D-03 6.08D-03 618.8
6248
d= 0,ls=0.0,diis 4 -7232.3758980376 -1.25D-03 4.09D-04 3.31D-05 624.0
6249
d= 0,ls=0.0,diis 5 -7232.3758986839 -6.46D-07 2.41D-04 1.43D-05 629.2
6250
d= 0,ls=0.0,diis 6 -7232.3759009804 -2.30D-06 4.28D-05 4.86D-07 634.5
6251
d= 0,ls=0.0,diis 7 -7232.3759010864 -1.06D-07 2.21D-07 7.49D-12 639.7
6254
Total DFT energy = -7232.375901086409
6255
One electron energy = -9931.161701530471
6256
Coulomb energy = 2878.996756267400
6257
Exchange-Corr. energy = -180.210955823338
6258
Nuclear repulsion energy = 0.000000000000
6260
Numeric. integr. density = 54.000000051900
6262
Total iterative time = 36.7s
6266
DFT Final Molecular Orbital Analysis
6267
------------------------------------
6269
Vector 17 Occ=2.000000D+00 E=-5.388861D+00
6270
MO Center= 9.0D-17, -2.9D-16, 6.1D-16, r^2= 1.9D-01
6271
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6272
----- ------------ --------------- ----- ------------ ---------------
6273
15 1.132011 1 Xe pz 12 0.686759 1 Xe pz
6274
14 -0.388844 1 Xe py 11 -0.235901 1 Xe py
6277
Vector 18 Occ=2.000000D+00 E=-5.388861D+00
6278
MO Center= 1.1D-16, 3.5D-16, 6.0D-17, r^2= 1.9D-01
6279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6280
----- ------------ --------------- ----- ------------ ---------------
6281
14 1.132139 1 Xe py 11 0.686836 1 Xe py
6282
15 0.390277 1 Xe pz 12 0.236770 1 Xe pz
6285
Vector 19 Occ=2.000000D+00 E=-2.363504D+00
6286
MO Center= 2.6D-17, 2.0D-17, -2.4D-16, r^2= 2.5D-01
6287
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6288
----- ------------ --------------- ----- ------------ ---------------
6289
30 1.609682 1 Xe dxz 29 0.734838 1 Xe dxy
6290
24 -0.645422 1 Xe dxz 32 0.603073 1 Xe dyz
6291
23 -0.294643 1 Xe dxy 26 -0.241810 1 Xe dyz
6293
Vector 20 Occ=2.000000D+00 E=-2.363504D+00
6294
MO Center= -1.7D-16, -1.5D-16, 4.8D-17, r^2= 2.5D-01
6295
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6296
----- ------------ --------------- ----- ------------ ---------------
6297
29 1.687233 1 Xe dxy 23 -0.676517 1 Xe dxy
6298
32 -0.587958 1 Xe dyz 30 -0.549994 1 Xe dxz
6299
26 0.235749 1 Xe dyz 24 0.220527 1 Xe dxz
6301
Vector 21 Occ=2.000000D+00 E=-2.363504D+00
6302
MO Center= -2.3D-16, 5.2D-16, -4.6D-17, r^2= 2.5D-01
6303
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6304
----- ------------ --------------- ----- ------------ ---------------
6305
32 1.669127 1 Xe dyz 30 -0.775520 1 Xe dxz
6306
26 -0.669257 1 Xe dyz 29 0.328770 1 Xe dxy
6307
24 0.310954 1 Xe dxz
6309
Vector 22 Occ=2.000000D+00 E=-2.363504D+00
6310
MO Center= -2.7D-16, -2.4D-16, -8.2D-17, r^2= 2.5D-01
6311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6312
----- ------------ --------------- ----- ------------ ---------------
6313
31 1.023256 1 Xe dyy 28 -0.808997 1 Xe dxx
6314
25 -0.410287 1 Xe dyy 22 0.324378 1 Xe dxx
6315
33 -0.214259 1 Xe dzz
6317
Vector 23 Occ=2.000000D+00 E=-2.363504D+00
6318
MO Center= 1.4D-16, 1.8D-17, 5.9D-16, r^2= 2.5D-01
6319
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6320
----- ------------ --------------- ----- ------------ ---------------
6321
33 1.057831 1 Xe dzz 28 -0.714496 1 Xe dxx
6322
27 -0.424151 1 Xe dzz 31 -0.343335 1 Xe dyy
6323
22 0.286486 1 Xe dxx
6325
Vector 24 Occ=2.000000D+00 E=-6.541110D-01
6326
MO Center= 3.2D-17, -3.8D-17, 1.6D-15, r^2= 1.2D+00
6327
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6328
----- ------------ --------------- ----- ------------ ---------------
6329
5 0.769885 1 Xe s 6 -0.593489 1 Xe s
6330
4 0.402174 1 Xe s 3 -0.257628 1 Xe s
6332
Vector 25 Occ=2.000000D+00 E=-2.832257D-01
6333
MO Center= 1.5D-15, -1.3D-15, -7.8D-16, r^2= 1.9D+00
6334
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6335
----- ------------ --------------- ----- ------------ ---------------
6336
17 0.892452 1 Xe py 14 0.528861 1 Xe py
6337
20 0.289847 1 Xe py 11 0.234921 1 Xe py
6339
Vector 26 Occ=2.000000D+00 E=-2.832257D-01
6340
MO Center= -2.0D-15, -5.4D-15, 5.8D-16, r^2= 1.9D+00
6341
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6342
----- ------------ --------------- ----- ------------ ---------------
6343
16 0.891158 1 Xe px 13 0.528094 1 Xe px
6344
19 0.289427 1 Xe px 10 0.234580 1 Xe px
6346
Vector 27 Occ=2.000000D+00 E=-2.832257D-01
6347
MO Center= -2.0D-15, -1.3D-14, -4.8D-15, r^2= 1.9D+00
6348
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6349
----- ------------ --------------- ----- ------------ ---------------
6350
18 0.890579 1 Xe pz 15 0.527752 1 Xe pz
6351
21 0.289239 1 Xe pz 12 0.234428 1 Xe pz
6353
Vector 28 Occ=0.000000D+00 E= 1.282570D-01
6354
MO Center= -1.1D-14, -4.4D-15, 5.2D-14, r^2= 4.3D+00
6355
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6356
----- ------------ --------------- ----- ------------ ---------------
6357
6 5.094402 1 Xe s 5 1.722783 1 Xe s
6358
34 -1.298841 1 Xe dxx 37 -1.298841 1 Xe dyy
6359
39 -1.298841 1 Xe dzz 4 0.734334 1 Xe s
6360
28 0.685533 1 Xe dxx 31 0.685533 1 Xe dyy
6361
33 0.685533 1 Xe dzz 3 -0.377816 1 Xe s
6363
Vector 29 Occ=0.000000D+00 E= 1.753335D-01
6364
MO Center= -1.1D-15, 2.0D-16, 4.3D-15, r^2= 4.9D+00
6365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6366
----- ------------ --------------- ----- ------------ ---------------
6367
20 -1.296694 1 Xe py 17 1.222755 1 Xe py
6368
14 0.492384 1 Xe py 19 -0.228477 1 Xe px
6369
16 0.215449 1 Xe px 11 0.207650 1 Xe py
6370
21 -0.178513 1 Xe pz 18 0.168334 1 Xe pz
6372
Vector 30 Occ=0.000000D+00 E= 1.753335D-01
6373
MO Center= 3.0D-14, -9.0D-15, -2.2D-14, r^2= 4.9D+00
6374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6375
----- ------------ --------------- ----- ------------ ---------------
6376
19 -1.110410 1 Xe px 16 1.047094 1 Xe px
6377
21 0.723355 1 Xe pz 18 -0.682108 1 Xe pz
6378
13 0.421648 1 Xe px 15 -0.274674 1 Xe pz
6381
Vector 31 Occ=0.000000D+00 E= 1.753335D-01
6382
MO Center= -2.0D-14, -8.6D-15, -3.1D-14, r^2= 4.9D+00
6383
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6384
----- ------------ --------------- ----- ------------ ---------------
6385
21 -1.100170 1 Xe pz 18 1.037437 1 Xe pz
6386
19 -0.693015 1 Xe px 16 0.653499 1 Xe px
6387
15 0.417760 1 Xe pz 20 0.273567 1 Xe py
6388
13 0.263154 1 Xe px 17 -0.257968 1 Xe py
6391
Vector 32 Occ=0.000000D+00 E= 3.081527D-01
6392
MO Center= 8.6D-15, 3.2D-15, 9.3D-15, r^2= 1.9D+00
6393
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6394
----- ------------ --------------- ----- ------------ ---------------
6395
36 1.256519 1 Xe dxz 35 1.129635 1 Xe dxy
6396
38 -0.642636 1 Xe dyz 30 0.422300 1 Xe dxz
6397
29 0.379655 1 Xe dxy 32 -0.215981 1 Xe dyz
6398
24 -0.150155 1 Xe dxz
6400
Vector 33 Occ=0.000000D+00 E= 3.081527D-01
6401
MO Center= -5.9D-15, 5.4D-15, -7.5D-15, r^2= 1.9D+00
6402
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6403
----- ------------ --------------- ----- ------------ ---------------
6404
37 0.868804 1 Xe dyy 35 0.809221 1 Xe dxy
6405
39 -0.547547 1 Xe dzz 38 0.530714 1 Xe dyz
6406
34 -0.321257 1 Xe dxx 31 0.291994 1 Xe dyy
6407
29 0.271969 1 Xe dxy 36 -0.228989 1 Xe dxz
6408
33 -0.184023 1 Xe dzz 32 0.178366 1 Xe dyz
6410
Vector 34 Occ=0.000000D+00 E= 3.081527D-01
6411
MO Center= -5.2D-15, 3.2D-14, -2.7D-15, r^2= 1.9D+00
6412
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6413
----- ------------ --------------- ----- ------------ ---------------
6414
35 1.054187 1 Xe dxy 38 0.920328 1 Xe dyz
6415
36 -0.624683 1 Xe dxz 37 -0.562633 1 Xe dyy
6416
29 0.354298 1 Xe dxy 39 0.321296 1 Xe dzz
6417
32 0.309310 1 Xe dyz 34 0.241336 1 Xe dxx
6418
30 -0.209948 1 Xe dxz 31 -0.189093 1 Xe dyy
6420
Vector 35 Occ=0.000000D+00 E= 3.081527D-01
6421
MO Center= 3.9D-15, 1.7D-17, -2.3D-15, r^2= 1.9D+00
6422
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6423
----- ------------ --------------- ----- ------------ ---------------
6424
34 0.962591 1 Xe dxx 39 -0.828576 1 Xe dzz
6425
28 0.323514 1 Xe dxx 33 -0.278473 1 Xe dzz
6427
Vector 36 Occ=0.000000D+00 E= 3.081527D-01
6428
MO Center= 1.8D-15, 6.9D-16, 1.6D-15, r^2= 1.9D+00
6429
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6430
----- ------------ --------------- ----- ------------ ---------------
6431
38 1.322056 1 Xe dyz 36 1.126688 1 Xe dxz
6432
35 -0.498732 1 Xe dxy 32 0.444326 1 Xe dyz
6433
30 0.378665 1 Xe dxz 29 -0.167617 1 Xe dxy
6434
26 -0.157987 1 Xe dyz
6436
Vector 37 Occ=0.000000D+00 E= 1.152311D+00
6437
MO Center= 1.8D-15, -3.4D-16, 1.5D-15, r^2= 2.7D+00
6438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6439
----- ------------ --------------- ----- ------------ ---------------
6440
6 5.737590 1 Xe s 34 -2.749867 1 Xe dxx
6441
37 -2.749867 1 Xe dyy 39 -2.749867 1 Xe dzz
6442
28 1.620639 1 Xe dxx 31 1.620639 1 Xe dyy
6443
33 1.620639 1 Xe dzz 4 1.499990 1 Xe s
6447
Task times cpu: 39.9s wall: 39.9s
6459
int_init: cando_txs set to always be F
6460
Caching 1-el integrals
6464
SCF calculation type: DFT
6465
Wavefunction type: closed shell.
6467
No. of electrons : 54
6468
Alpha electrons : 27
6471
Spin multiplicity: 1
6472
Use of symmetry is: off; symmetry adaption is: off
6473
Maximum number of iterations: 30
6474
This is a Direct SCF calculation.
6475
AO basis - number of functions: 39
6476
number of shells: 14
6477
Convergence on energy requested: 1.00D-06
6478
Convergence on density requested: 1.00D-05
6479
Convergence on gradient requested: 5.00D-04
6483
Hartree-Fock (Exact) Exchange 1.000
6484
LC-wPBE(h)Exchange Functional 1.000
6486
Range-Separation Parameters
6487
---------------------------
6495
Grid used for XC integration: medium
6496
Radial quadrature: Mura-Knowles
6497
Angular quadrature: Lebedev.
6498
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6499
--- ---------- --------- --------- ---------
6502
Number of quadrature shells: 123
6503
Spatial weights used: Erf1
6505
Convergence Information
6506
-----------------------
6507
Convergence aids based upon iterative change in
6508
total energy or number of iterations.
6509
Levelshifting, if invoked, occurs when the
6510
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6511
DIIS, if invoked, will attempt to extrapolate
6512
using up to (NFOCK): 10 stored Fock matrices.
6514
Damping( 0%) Levelshifting(0.5) DIIS
6515
--------------- ------------------- ---------------
6516
dE on: start ASAP start
6517
dE off: 2 iters 30 iters 30 iters
6520
Screening Tolerance Information
6521
-------------------------------
6522
Density screening/tol_rho: 1.00D-10
6523
AO Gaussian exp screening on grid/accAOfunc: 14
6524
CD Gaussian exp screening on grid/accCDfunc: 20
6525
XC Gaussian exp screening on grid/accXCfunc: 20
6526
Schwarz screening/accCoul: 1.00D-08
6529
Superposition of Atomic Density Guess
6530
-------------------------------------
6532
Sum of atomic energies: -7231.25406038
6534
Non-variational initial energy
6535
------------------------------
6537
Total energy = -7231.254059
6538
1-e energy = -9930.471514
6539
2-e energy = 2699.217456
6543
Time after variat. SCF: 642.9
6544
Time prior to 1st pass: 642.9
6546
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6547
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6548
Max. records in memory = 27 Max. recs in file = 56114
6551
Memory utilization after 1st SCF pass:
6552
Heap Space remaining (MW): 12.77 12774765
6553
Stack Space remaining (MW): 13.11 13106904
6555
convergence iter energy DeltaE RMS-Dens Diis-err time
6556
---------------- ----- ----------------- --------- --------- --------- ------
6557
d= 0,ls=0.0,diis 1 -7230.5376106317 -7.23D+03 1.21D-02 3.86D+00 650.3
6559
d= 0,ls=0.0,diis 2 -7230.5430784305 -5.47D-03 1.35D-03 1.41D-03 657.6
6560
d= 0,ls=0.0,diis 3 -7230.5430919609 -1.35D-05 1.59D-04 6.05D-06 665.0
6561
d= 0,ls=0.0,diis 4 -7230.5430925084 -5.47D-07 3.96D-05 7.09D-07 672.3
6562
d= 0,ls=0.0,diis 5 -7230.5430925703 -6.19D-08 3.93D-06 3.41D-09 679.7
6565
Total DFT energy = -7230.543092570316
6566
One electron energy = -9930.075343496910
6567
Coulomb energy = 2877.624115145137
6568
Exchange-Corr. energy = -178.091864218543
6569
Nuclear repulsion energy = 0.000000000000
6571
Numeric. integr. density = 54.000000037379
6573
Total iterative time = 36.8s
6577
DFT Final Molecular Orbital Analysis
6578
------------------------------------
6580
Vector 17 Occ=2.000000D+00 E=-5.212503D+00
6581
MO Center= -2.3D-16, -7.9D-17, 1.8D-16, r^2= 1.9D-01
6582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6583
----- ------------ --------------- ----- ------------ ---------------
6584
14 1.091718 1 Xe py 11 0.672622 1 Xe py
6585
13 0.464355 1 Xe px 10 0.286095 1 Xe px
6588
Vector 18 Occ=2.000000D+00 E=-5.212503D+00
6589
MO Center= -1.3D-16, 7.9D-17, 1.9D-17, r^2= 1.9D-01
6590
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6591
----- ------------ --------------- ----- ------------ ---------------
6592
15 1.183242 1 Xe pz 12 0.729011 1 Xe pz
6595
Vector 19 Occ=2.000000D+00 E=-2.411648D+00
6596
MO Center= -9.1D-17, -7.6D-16, -5.6D-17, r^2= 2.5D-01
6597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6598
----- ------------ --------------- ----- ------------ ---------------
6599
31 1.007574 1 Xe dyy 28 -0.833251 1 Xe dxx
6600
25 -0.404165 1 Xe dyy 22 0.334239 1 Xe dxx
6601
33 -0.174323 1 Xe dzz
6603
Vector 20 Occ=2.000000D+00 E=-2.411648D+00
6604
MO Center= -5.9D-17, 7.2D-16, 3.0D-16, r^2= 2.5D-01
6605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6606
----- ------------ --------------- ----- ------------ ---------------
6607
33 1.062800 1 Xe dzz 28 -0.682368 1 Xe dxx
6608
27 -0.426318 1 Xe dzz 31 -0.380432 1 Xe dyy
6609
22 0.273716 1 Xe dxx 25 0.152602 1 Xe dyy
6611
Vector 21 Occ=2.000000D+00 E=-2.411648D+00
6612
MO Center= 1.8D-18, -3.8D-18, -2.2D-16, r^2= 2.5D-01
6613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6614
----- ------------ --------------- ----- ------------ ---------------
6615
30 1.562810 1 Xe dxz 32 0.992802 1 Xe dyz
6616
24 -0.626885 1 Xe dxz 26 -0.398240 1 Xe dyz
6617
29 0.227526 1 Xe dxy
6619
Vector 22 Occ=2.000000D+00 E=-2.411648D+00
6620
MO Center= -1.9D-17, 6.7D-18, 3.8D-16, r^2= 2.5D-01
6621
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6622
----- ------------ --------------- ----- ------------ ---------------
6623
32 1.553163 1 Xe dyz 30 -0.917517 1 Xe dxz
6624
26 -0.623016 1 Xe dyz 29 -0.475022 1 Xe dxy
6625
24 0.368041 1 Xe dxz 23 0.190544 1 Xe dxy
6627
Vector 23 Occ=2.000000D+00 E=-2.411648D+00
6628
MO Center= 1.9D-15, 2.8D-16, 2.1D-16, r^2= 2.5D-01
6629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6630
----- ------------ --------------- ----- ------------ ---------------
6631
29 1.789521 1 Xe dxy 23 -0.717825 1 Xe dxy
6632
30 -0.442253 1 Xe dxz 32 0.286053 1 Xe dyz
6633
24 0.177400 1 Xe dxz
6635
Vector 24 Occ=2.000000D+00 E=-7.947209D-01
6636
MO Center= 7.7D-16, -1.2D-15, 1.7D-15, r^2= 1.2D+00
6637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6638
----- ------------ --------------- ----- ------------ ---------------
6639
5 0.662207 1 Xe s 4 0.607424 1 Xe s
6640
6 -0.523557 1 Xe s 3 -0.279760 1 Xe s
6642
Vector 25 Occ=2.000000D+00 E=-3.968875D-01
6643
MO Center= -8.1D-15, 2.5D-15, -3.9D-14, r^2= 1.8D+00
6644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6645
----- ------------ --------------- ----- ------------ ---------------
6646
17 0.897701 1 Xe py 14 0.536898 1 Xe py
6647
18 0.254237 1 Xe pz 11 0.243051 1 Xe py
6648
20 0.236740 1 Xe py 15 0.152055 1 Xe pz
6650
Vector 26 Occ=2.000000D+00 E=-3.968875D-01
6651
MO Center= 1.9D-17, 4.6D-16, -1.3D-15, r^2= 1.8D+00
6652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6653
----- ------------ --------------- ----- ------------ ---------------
6654
16 0.932206 1 Xe px 13 0.557535 1 Xe px
6655
10 0.252393 1 Xe px 19 0.245840 1 Xe px
6657
Vector 27 Occ=2.000000D+00 E=-3.968875D-01
6658
MO Center= -1.1D-15, -1.6D-16, -2.8D-15, r^2= 1.8D+00
6659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6660
----- ------------ --------------- ----- ------------ ---------------
6661
18 0.898084 1 Xe pz 15 0.537127 1 Xe pz
6662
17 -0.252725 1 Xe py 12 0.243155 1 Xe pz
6663
21 0.236841 1 Xe pz 14 -0.151150 1 Xe py
6665
Vector 28 Occ=0.000000D+00 E= 2.756205D-01
6666
MO Center= 1.2D-13, 2.7D-14, -5.7D-13, r^2= 4.2D+00
6667
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6668
----- ------------ --------------- ----- ------------ ---------------
6669
6 5.037585 1 Xe s 5 1.719954 1 Xe s
6670
34 -1.277205 1 Xe dxx 37 -1.277205 1 Xe dyy
6671
39 -1.277205 1 Xe dzz 4 0.802152 1 Xe s
6672
28 0.704374 1 Xe dxx 31 0.704374 1 Xe dyy
6673
33 0.704374 1 Xe dzz 3 -0.393922 1 Xe s
6675
Vector 29 Occ=0.000000D+00 E= 3.085855D-01
6676
MO Center= -2.8D-14, -5.8D-14, -3.7D-15, r^2= 5.0D+00
6677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6678
----- ------------ --------------- ----- ------------ ---------------
6679
20 -1.197748 1 Xe py 17 1.095233 1 Xe py
6680
19 -0.594821 1 Xe px 16 0.543910 1 Xe px
6681
14 0.443535 1 Xe py 13 0.220267 1 Xe px
6684
Vector 30 Occ=0.000000D+00 E= 3.085855D-01
6685
MO Center= -4.7D-15, -3.2D-15, 7.0D-15, r^2= 5.0D+00
6686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6687
----- ------------ --------------- ----- ------------ ---------------
6688
19 -1.174223 1 Xe px 16 1.073721 1 Xe px
6689
20 0.588341 1 Xe py 17 -0.537985 1 Xe py
6690
13 0.434823 1 Xe px 21 -0.253131 1 Xe pz
6691
18 0.231465 1 Xe pz 14 -0.217867 1 Xe py
6694
Vector 31 Occ=0.000000D+00 E= 3.085855D-01
6695
MO Center= -9.9D-14, 4.3D-14, 5.9D-13, r^2= 5.0D+00
6696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6697
----- ------------ --------------- ----- ------------ ---------------
6698
21 -1.313141 1 Xe pz 18 1.200749 1 Xe pz
6699
15 0.486266 1 Xe pz 19 0.237505 1 Xe px
6700
16 -0.217177 1 Xe px 12 0.208656 1 Xe pz
6702
Vector 32 Occ=0.000000D+00 E= 4.279352D-01
6703
MO Center= 1.5D-14, -2.1D-14, -1.5D-15, r^2= 1.9D+00
6704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6705
----- ------------ --------------- ----- ------------ ---------------
6706
39 1.000480 1 Xe dzz 34 -0.774660 1 Xe dxx
6707
33 0.343288 1 Xe dzz 28 -0.265804 1 Xe dxx
6708
37 -0.225820 1 Xe dyy
6710
Vector 33 Occ=0.000000D+00 E= 4.279352D-01
6711
MO Center= 5.5D-16, 9.0D-15, -1.3D-15, r^2= 1.9D+00
6712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6713
----- ------------ --------------- ----- ------------ ---------------
6714
37 1.024877 1 Xe dyy 34 -0.708005 1 Xe dxx
6715
31 0.351660 1 Xe dyy 39 -0.316873 1 Xe dzz
6716
28 -0.242933 1 Xe dxx
6718
Vector 34 Occ=0.000000D+00 E= 4.279352D-01
6719
MO Center= 4.3D-15, -1.7D-16, -9.6D-16, r^2= 1.9D+00
6720
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6721
----- ------------ --------------- ----- ------------ ---------------
6722
36 1.544224 1 Xe dxz 35 0.938268 1 Xe dxy
6723
30 0.529860 1 Xe dxz 29 0.321942 1 Xe dxy
6724
38 -0.197817 1 Xe dyz 24 -0.189159 1 Xe dxz
6726
Vector 35 Occ=0.000000D+00 E= 4.279352D-01
6727
MO Center= 2.5D-15, -1.0D-15, 1.5D-15, r^2= 1.9D+00
6728
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6729
----- ------------ --------------- ----- ------------ ---------------
6730
35 1.510926 1 Xe dxy 36 -0.847535 1 Xe dxz
6731
38 0.550357 1 Xe dyz 29 0.518434 1 Xe dxy
6732
30 -0.290809 1 Xe dxz 32 0.188841 1 Xe dyz
6733
23 -0.185080 1 Xe dxy
6735
Vector 36 Occ=0.000000D+00 E= 4.279352D-01
6736
MO Center= -4.5D-15, 2.5D-15, 2.1D-14, r^2= 1.9D+00
6737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6738
----- ------------ --------------- ----- ------------ ---------------
6739
38 1.721070 1 Xe dyz 32 0.590540 1 Xe dyz
6740
36 0.448512 1 Xe dxz 35 -0.375315 1 Xe dxy
6741
26 -0.210821 1 Xe dyz 30 0.153895 1 Xe dxz
6743
Vector 37 Occ=0.000000D+00 E= 1.282179D+00
6744
MO Center= -6.2D-16, -1.0D-15, 7.7D-16, r^2= 2.7D+00
6745
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6746
----- ------------ --------------- ----- ------------ ---------------
6747
6 5.759393 1 Xe s 34 -2.735491 1 Xe dxx
6748
37 -2.735491 1 Xe dyy 39 -2.735491 1 Xe dzz
6749
28 1.525292 1 Xe dxx 31 1.525292 1 Xe dyy
6750
33 1.525292 1 Xe dzz 5 -1.401777 1 Xe s
6751
4 1.296082 1 Xe s 2 -0.153288 1 Xe s
6754
Task times cpu: 40.0s wall: 40.0s
6766
int_init: cando_txs set to always be F
6767
Caching 1-el integrals
6771
SCF calculation type: DFT
6772
Wavefunction type: closed shell.
6774
No. of electrons : 54
6775
Alpha electrons : 27
6778
Spin multiplicity: 1
6779
Use of symmetry is: off; symmetry adaption is: off
6780
Maximum number of iterations: 30
6781
AO basis - number of functions: 39
6782
number of shells: 14
6783
Convergence on energy requested: 1.00D-06
6784
Convergence on density requested: 1.00D-05
6785
Convergence on gradient requested: 5.00D-04
6789
VS98 Exchange Functional 1.000
6793
Grid used for XC integration: medium
6794
Radial quadrature: Mura-Knowles
6795
Angular quadrature: Lebedev.
6796
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
6797
--- ---------- --------- --------- ---------
6800
Number of quadrature shells: 123
6801
Spatial weights used: Erf1
6803
Convergence Information
6804
-----------------------
6805
Convergence aids based upon iterative change in
6806
total energy or number of iterations.
6807
Levelshifting, if invoked, occurs when the
6808
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
6809
DIIS, if invoked, will attempt to extrapolate
6810
using up to (NFOCK): 10 stored Fock matrices.
6812
Damping( 0%) Levelshifting(0.5) DIIS
6813
--------------- ------------------- ---------------
6814
dE on: start ASAP start
6815
dE off: 2 iters 30 iters 30 iters
6818
Screening Tolerance Information
6819
-------------------------------
6820
Density screening/tol_rho: 1.00D-10
6821
AO Gaussian exp screening on grid/accAOfunc: 14
6822
CD Gaussian exp screening on grid/accCDfunc: 20
6823
XC Gaussian exp screening on grid/accXCfunc: 20
6824
Schwarz screening/accCoul: 1.00D-08
6827
Superposition of Atomic Density Guess
6828
-------------------------------------
6830
Sum of atomic energies: -7231.25406038
6832
Non-variational initial energy
6833
------------------------------
6835
Total energy = -7231.254059
6836
1-e energy = -9930.471514
6837
2-e energy = 2699.217456
6841
Time after variat. SCF: 682.9
6842
Time prior to 1st pass: 682.9
6844
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
6845
Record size in doubles = 12289 No. of grid_pts per rec = 3070
6846
Max. records in memory = 27 Max. recs in file = 56104
6849
Memory utilization after 1st SCF pass:
6850
Heap Space remaining (MW): 12.77 12774765
6851
Stack Space remaining (MW): 13.11 13106904
6853
convergence iter energy DeltaE RMS-Dens Diis-err time
6854
---------------- ----- ----------------- --------- --------- --------- ------
6855
d= 0,ls=0.0,diis 1 -7233.9328880620 -7.23D+03 2.24D-02 9.39D+00 688.1
6857
d= 0,ls=0.0,diis 2 -7233.9432999834 -1.04D-02 5.27D-03 4.09D-03 693.2
6858
d= 0,ls=0.0,diis 3 -7233.9435696801 -2.70D-04 3.81D-03 1.64D-03 698.4
6859
d= 0,ls=0.0,diis 4 -7233.9436893595 -1.20D-04 1.58D-03 8.59D-04 703.6
6860
d= 0,ls=0.0,diis 5 -7233.9438088584 -1.19D-04 1.58D-05 6.66D-08 708.8
6861
d= 0,ls=0.0,diis 6 -7233.9438088717 -1.33D-08 2.21D-07 1.03D-11 714.0
6864
Total DFT energy = -7233.943808871740
6865
One electron energy = -9931.696009593397
6866
Coulomb energy = 2879.283573961293
6867
Exchange-Corr. energy = -181.531373239635
6868
Nuclear repulsion energy = 0.000000000000
6870
Numeric. integr. density = 54.000000033895
6872
Total iterative time = 31.0s
6876
DFT Final Molecular Orbital Analysis
6877
------------------------------------
6879
Vector 17 Occ=2.000000D+00 E=-5.133543D+00
6880
MO Center= 4.1D-16, 3.0D-16, 7.6D-16, r^2= 1.9D-01
6881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6882
----- ------------ --------------- ----- ------------ ---------------
6883
13 0.825637 1 Xe px 14 -0.724943 1 Xe py
6884
10 0.509314 1 Xe px 15 0.449894 1 Xe pz
6885
11 -0.447198 1 Xe py 12 0.277528 1 Xe pz
6887
Vector 18 Occ=2.000000D+00 E=-5.133543D+00
6888
MO Center= -3.7D-16, 8.9D-18, 2.4D-16, r^2= 1.9D-01
6889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6890
----- ------------ --------------- ----- ------------ ---------------
6891
14 0.938152 1 Xe py 13 0.597165 1 Xe px
6892
11 0.578721 1 Xe py 15 0.415798 1 Xe pz
6893
10 0.368375 1 Xe px 12 0.256494 1 Xe pz
6896
Vector 19 Occ=2.000000D+00 E=-2.311832D+00
6897
MO Center= -2.8D-17, 1.7D-16, -2.5D-16, r^2= 2.5D-01
6898
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6899
----- ------------ --------------- ----- ------------ ---------------
6900
32 1.803636 1 Xe dyz 26 -0.722859 1 Xe dyz
6901
30 -0.454138 1 Xe dxz 24 0.182009 1 Xe dxz
6903
Vector 20 Occ=2.000000D+00 E=-2.311832D+00
6904
MO Center= -3.0D-16, 2.4D-16, -5.6D-17, r^2= 2.5D-01
6905
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6906
----- ------------ --------------- ----- ------------ ---------------
6907
29 1.833555 1 Xe dxy 23 -0.734850 1 Xe dxy
6908
30 -0.336259 1 Xe dxz
6910
Vector 21 Occ=2.000000D+00 E=-2.311832D+00
6911
MO Center= 2.0D-16, 1.6D-17, -1.3D-16, r^2= 2.5D-01
6912
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6913
----- ------------ --------------- ----- ------------ ---------------
6914
30 1.774273 1 Xe dxz 24 -0.711091 1 Xe dxz
6915
32 0.472838 1 Xe dyz 29 0.313370 1 Xe dxy
6916
26 -0.189503 1 Xe dyz
6918
Vector 22 Occ=2.000000D+00 E=-2.311832D+00
6919
MO Center= 1.6D-16, -2.7D-16, -6.5D-17, r^2= 2.5D-01
6920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6921
----- ------------ --------------- ----- ------------ ---------------
6922
31 0.979938 1 Xe dyy 28 -0.874071 1 Xe dxx
6923
25 -0.392738 1 Xe dyy 22 0.350309 1 Xe dxx
6925
Vector 23 Occ=2.000000D+00 E=-2.311832D+00
6926
MO Center= 5.0D-16, -7.3D-17, 1.5D-16, r^2= 2.5D-01
6927
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6928
----- ------------ --------------- ----- ------------ ---------------
6929
33 1.070809 1 Xe dzz 28 -0.628840 1 Xe dxx
6930
31 -0.441969 1 Xe dyy 27 -0.429158 1 Xe dzz
6931
22 0.252026 1 Xe dxx 25 0.177132 1 Xe dyy
6933
Vector 24 Occ=2.000000D+00 E=-6.537786D-01
6934
MO Center= 2.3D-15, -6.2D-16, 2.3D-15, r^2= 1.2D+00
6935
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6936
----- ------------ --------------- ----- ------------ ---------------
6937
4 0.703957 1 Xe s 5 0.666849 1 Xe s
6938
6 -0.428117 1 Xe s 3 -0.289555 1 Xe s
6940
Vector 25 Occ=2.000000D+00 E=-2.794619D-01
6941
MO Center= 1.1D-14, -7.9D-15, 4.9D-15, r^2= 1.7D+00
6942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6943
----- ------------ --------------- ----- ------------ ---------------
6944
17 0.831096 1 Xe py 14 0.496241 1 Xe py
6945
16 -0.405967 1 Xe px 13 -0.242400 1 Xe px
6946
11 0.224874 1 Xe py 20 0.206338 1 Xe py
6949
Vector 26 Occ=2.000000D+00 E=-2.794619D-01
6950
MO Center= -1.9D-16, -1.6D-15, -3.3D-15, r^2= 1.7D+00
6951
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6952
----- ------------ --------------- ----- ------------ ---------------
6953
18 0.921538 1 Xe pz 15 0.550244 1 Xe pz
6954
12 0.249345 1 Xe pz 21 0.228793 1 Xe pz
6955
17 -0.206618 1 Xe py
6957
Vector 27 Occ=2.000000D+00 E=-2.794619D-01
6958
MO Center= -5.5D-16, 4.5D-15, -4.7D-15, r^2= 1.7D+00
6959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6960
----- ------------ --------------- ----- ------------ ---------------
6961
16 0.852710 1 Xe px 13 0.509147 1 Xe px
6962
17 0.398281 1 Xe py 14 0.237811 1 Xe py
6963
10 0.230722 1 Xe px 19 0.211704 1 Xe px
6965
Vector 28 Occ=0.000000D+00 E= 2.126274D-01
6966
MO Center= -7.1D-14, -7.1D-14, -2.5D-14, r^2= 4.1D+00
6967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6968
----- ------------ --------------- ----- ------------ ---------------
6969
6 4.788407 1 Xe s 5 1.753788 1 Xe s
6970
34 -1.157241 1 Xe dxx 37 -1.157241 1 Xe dyy
6971
39 -1.157241 1 Xe dzz 4 0.769191 1 Xe s
6972
28 0.654795 1 Xe dxx 31 0.654795 1 Xe dyy
6973
33 0.654795 1 Xe dzz 3 -0.392830 1 Xe s
6975
Vector 29 Occ=0.000000D+00 E= 2.467323D-01
6976
MO Center= -4.1D-14, 2.5D-14, -2.0D-14, r^2= 5.0D+00
6977
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6978
----- ------------ --------------- ----- ------------ ---------------
6979
20 0.950294 1 Xe py 21 -0.934245 1 Xe pz
6980
17 -0.861734 1 Xe py 18 0.847181 1 Xe pz
6981
14 -0.348254 1 Xe py 15 0.342372 1 Xe pz
6983
Vector 30 Occ=0.000000D+00 E= 2.467323D-01
6984
MO Center= 6.5D-14, 4.8D-14, 5.0D-14, r^2= 5.0D+00
6985
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6986
----- ------------ --------------- ----- ------------ ---------------
6987
19 0.917974 1 Xe px 16 -0.832426 1 Xe px
6988
21 0.758727 1 Xe pz 18 -0.688020 1 Xe pz
6989
20 0.613459 1 Xe py 17 -0.556289 1 Xe py
6990
13 -0.336409 1 Xe px 15 -0.278050 1 Xe pz
6991
14 -0.224814 1 Xe py
6993
Vector 31 Occ=0.000000D+00 E= 2.467323D-01
6994
MO Center= 1.1D-14, -5.2D-15, -1.7D-15, r^2= 5.0D+00
6995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
6996
----- ------------ --------------- ----- ------------ ---------------
6997
19 0.966021 1 Xe px 16 -0.875996 1 Xe px
6998
20 -0.717833 1 Xe py 17 0.650937 1 Xe py
6999
21 -0.588382 1 Xe pz 18 0.533549 1 Xe pz
7000
13 -0.354017 1 Xe px 14 0.263064 1 Xe py
7001
15 0.215624 1 Xe pz 10 -0.151998 1 Xe px
7003
Vector 32 Occ=0.000000D+00 E= 3.199040D-01
7004
MO Center= 2.3D-14, 1.6D-14, -4.4D-15, r^2= 1.9D+00
7005
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7006
----- ------------ --------------- ----- ------------ ---------------
7007
35 1.538118 1 Xe dxy 36 -0.741801 1 Xe dxz
7008
38 -0.620138 1 Xe dyz 29 0.526372 1 Xe dxy
7009
30 -0.253858 1 Xe dxz 32 -0.212222 1 Xe dyz
7010
23 -0.187662 1 Xe dxy
7012
Vector 33 Occ=0.000000D+00 E= 3.199040D-01
7013
MO Center= -8.5D-16, -5.9D-15, -3.5D-15, r^2= 1.9D+00
7014
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7015
----- ------------ --------------- ----- ------------ ---------------
7016
38 1.617020 1 Xe dyz 32 0.553374 1 Xe dyz
7017
35 0.539522 1 Xe dxy 34 -0.341496 1 Xe dxx
7018
36 -0.217066 1 Xe dxz 26 -0.197289 1 Xe dyz
7019
39 0.189269 1 Xe dzz 29 0.184634 1 Xe dxy
7020
37 0.152227 1 Xe dyy
7022
Vector 34 Occ=0.000000D+00 E= 3.199040D-01
7023
MO Center= 4.0D-15, 1.4D-15, 6.2D-15, r^2= 1.9D+00
7024
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7025
----- ------------ --------------- ----- ------------ ---------------
7026
36 1.623423 1 Xe dxz 35 0.715991 1 Xe dxy
7027
30 0.555565 1 Xe dxz 29 0.245025 1 Xe dxy
7028
24 -0.198070 1 Xe dxz 39 0.189553 1 Xe dzz
7029
34 -0.179674 1 Xe dxx
7031
Vector 35 Occ=0.000000D+00 E= 3.199040D-01
7032
MO Center= 3.4D-16, -1.1D-15, -1.1D-15, r^2= 1.9D+00
7033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7034
----- ------------ --------------- ----- ------------ ---------------
7035
37 1.007931 1 Xe dyy 39 -0.742468 1 Xe dzz
7036
31 0.344932 1 Xe dyy 34 -0.265463 1 Xe dxx
7037
33 -0.254086 1 Xe dzz
7039
Vector 36 Occ=0.000000D+00 E= 3.199040D-01
7040
MO Center= -1.6D-15, -2.2D-15, 2.1D-15, r^2= 1.9D+00
7041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7042
----- ------------ --------------- ----- ------------ ---------------
7043
34 0.939112 1 Xe dxx 39 -0.690849 1 Xe dzz
7044
38 0.517506 1 Xe dyz 35 0.363341 1 Xe dxy
7045
28 0.321381 1 Xe dxx 36 0.250361 1 Xe dxz
7046
37 -0.248263 1 Xe dyy 33 -0.236421 1 Xe dzz
7047
32 0.177100 1 Xe dyz
7049
Vector 37 Occ=0.000000D+00 E= 1.225393D+00
7050
MO Center= -8.2D-16, -4.1D-16, -3.8D-16, r^2= 2.9D+00
7051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7052
----- ------------ --------------- ----- ------------ ---------------
7053
6 5.919358 1 Xe s 34 -2.750147 1 Xe dxx
7054
37 -2.750147 1 Xe dyy 39 -2.750147 1 Xe dzz
7055
28 1.416180 1 Xe dxx 31 1.416180 1 Xe dyy
7056
33 1.416180 1 Xe dzz 5 -1.217815 1 Xe s
7057
4 1.077412 1 Xe s 2 -0.157657 1 Xe s
7060
Task times cpu: 34.2s wall: 34.2s
7067
xc_inp: hfexch multiplicative factor not found.
7073
int_init: cando_txs set to always be F
7074
Caching 1-el integrals
7078
SCF calculation type: DFT
7079
Wavefunction type: closed shell.
7081
No. of electrons : 54
7082
Alpha electrons : 27
7085
Spin multiplicity: 1
7086
Use of symmetry is: off; symmetry adaption is: off
7087
Maximum number of iterations: 30
7088
AO basis - number of functions: 39
7089
number of shells: 14
7090
Convergence on energy requested: 1.00D-06
7091
Convergence on density requested: 1.00D-05
7092
Convergence on gradient requested: 5.00D-04
7096
Hartree-Fock (Exact) Exchange 1.000
7097
VWN I Correlation Functional 1.000 local
7101
Grid used for XC integration: medium
7102
Radial quadrature: Mura-Knowles
7103
Angular quadrature: Lebedev.
7104
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7105
--- ---------- --------- --------- ---------
7108
Number of quadrature shells: 123
7109
Spatial weights used: Erf1
7111
Convergence Information
7112
-----------------------
7113
Convergence aids based upon iterative change in
7114
total energy or number of iterations.
7115
Levelshifting, if invoked, occurs when the
7116
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7117
DIIS, if invoked, will attempt to extrapolate
7118
using up to (NFOCK): 10 stored Fock matrices.
7120
Damping( 0%) Levelshifting(0.5) DIIS
7121
--------------- ------------------- ---------------
7122
dE on: start ASAP start
7123
dE off: 2 iters 30 iters 30 iters
7126
Screening Tolerance Information
7127
-------------------------------
7128
Density screening/tol_rho: 1.00D-10
7129
AO Gaussian exp screening on grid/accAOfunc: 14
7130
CD Gaussian exp screening on grid/accCDfunc: 20
7131
XC Gaussian exp screening on grid/accXCfunc: 20
7132
Schwarz screening/accCoul: 1.00D-08
7135
Superposition of Atomic Density Guess
7136
-------------------------------------
7138
Sum of atomic energies: -7231.25406038
7140
Non-variational initial energy
7141
------------------------------
7143
Total energy = -7231.254059
7144
1-e energy = -9930.471514
7145
2-e energy = 2699.217456
7149
Time after variat. SCF: 717.1
7150
Time prior to 1st pass: 717.1
7152
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7153
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7154
Max. records in memory = 27 Max. recs in file = 56104
7157
Memory utilization after 1st SCF pass:
7158
Heap Space remaining (MW): 12.77 12774765
7159
Stack Space remaining (MW): 13.11 13106904
7161
convergence iter energy DeltaE RMS-Dens Diis-err time
7162
---------------- ----- ----------------- --------- --------- --------- ------
7163
d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 720.7
7165
d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 724.2
7166
d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.36D-04 2.80D-06 727.7
7167
d= 0,ls=0.0,diis 4 -7236.4639066886 -3.62D-07 2.42D-05 6.73D-08 731.2
7168
d= 0,ls=0.0,diis 5 -7236.4639066980 -9.41D-09 6.38D-07 1.05D-10 734.7
7171
Total DFT energy = -7236.463906697963
7172
One electron energy = -9932.496428001708
7173
Coulomb energy = 2880.160656818111
7174
Exchange-Corr. energy = -184.128135514364
7175
Nuclear repulsion energy = 0.000000000000
7177
Numeric. integr. density = 54.000000032108
7179
Total iterative time = 17.5s
7183
DFT Final Molecular Orbital Analysis
7184
------------------------------------
7186
Vector 17 Occ=2.000000D+00 E=-6.079209D+00
7187
MO Center= -3.2D-16, -5.2D-17, -6.1D-16, r^2= 1.9D-01
7188
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7189
----- ------------ --------------- ----- ------------ ---------------
7190
15 1.041105 1 Xe pz 12 0.637460 1 Xe pz
7191
14 -0.532198 1 Xe py 11 -0.325860 1 Xe py
7192
13 0.226918 1 Xe px 9 -0.186603 1 Xe pz
7194
Vector 18 Occ=2.000000D+00 E=-6.079209D+00
7195
MO Center= 9.0D-16, -4.4D-16, -5.7D-18, r^2= 1.9D-01
7196
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7197
----- ------------ --------------- ----- ------------ ---------------
7198
14 0.864373 1 Xe py 13 -0.588579 1 Xe px
7199
15 0.570141 1 Xe pz 11 0.529248 1 Xe py
7200
10 -0.360382 1 Xe px 12 0.349092 1 Xe pz
7203
Vector 19 Occ=2.000000D+00 E=-2.843629D+00
7204
MO Center= -3.6D-16, 8.8D-17, -2.3D-16, r^2= 2.5D-01
7205
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7206
----- ------------ --------------- ----- ------------ ---------------
7207
29 1.345029 1 Xe dxy 30 1.155375 1 Xe dxz
7208
32 0.588231 1 Xe dyz 23 -0.534842 1 Xe dxy
7209
24 -0.459428 1 Xe dxz 26 -0.233906 1 Xe dyz
7211
Vector 20 Occ=2.000000D+00 E=-2.843629D+00
7212
MO Center= 2.1D-17, -2.1D-16, 4.0D-16, r^2= 2.5D-01
7213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7214
----- ------------ --------------- ----- ------------ ---------------
7215
32 1.765482 1 Xe dyz 26 -0.702033 1 Xe dyz
7216
30 -0.509219 1 Xe dxz 29 -0.333740 1 Xe dxy
7217
24 0.202488 1 Xe dxz
7219
Vector 21 Occ=2.000000D+00 E=-2.843629D+00
7220
MO Center= 7.1D-17, -7.3D-17, 6.2D-17, r^2= 2.5D-01
7221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7222
----- ------------ --------------- ----- ------------ ---------------
7223
30 -1.376863 1 Xe dxz 29 1.252584 1 Xe dxy
7224
24 0.547501 1 Xe dxz 23 -0.498082 1 Xe dxy
7225
32 -0.160123 1 Xe dyz
7227
Vector 22 Occ=2.000000D+00 E=-2.843629D+00
7228
MO Center= -9.8D-17, -1.8D-16, -5.9D-17, r^2= 2.5D-01
7229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7230
----- ------------ --------------- ----- ------------ ---------------
7231
28 1.002756 1 Xe dxx 31 -0.844377 1 Xe dyy
7232
22 -0.398740 1 Xe dxx 25 0.335761 1 Xe dyy
7233
33 -0.158378 1 Xe dzz
7235
Vector 23 Occ=2.000000D+00 E=-2.843629D+00
7236
MO Center= -1.6D-16, 1.5D-16, -5.5D-17, r^2= 2.5D-01
7237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7238
----- ------------ --------------- ----- ------------ ---------------
7239
33 1.066884 1 Xe dzz 31 -0.670851 1 Xe dyy
7240
27 -0.424240 1 Xe dzz 28 -0.396032 1 Xe dxx
7241
25 0.266760 1 Xe dyy 22 0.157480 1 Xe dxx
7243
Vector 24 Occ=2.000000D+00 E=-9.963879D-01
7244
MO Center= 1.6D-15, -6.5D-16, 1.0D-15, r^2= 1.2D+00
7245
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7246
----- ------------ --------------- ----- ------------ ---------------
7247
5 0.696801 1 Xe s 4 0.522465 1 Xe s
7248
6 -0.473636 1 Xe s 3 -0.275084 1 Xe s
7250
Vector 25 Occ=2.000000D+00 E=-5.048815D-01
7251
MO Center= 4.2D-15, -3.3D-15, -2.7D-15, r^2= 1.7D+00
7252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7253
----- ------------ --------------- ----- ------------ ---------------
7254
17 0.930848 1 Xe py 14 0.550113 1 Xe py
7255
11 0.246769 1 Xe py 20 0.223573 1 Xe py
7258
Vector 26 Occ=2.000000D+00 E=-5.048815D-01
7259
MO Center= 5.6D-16, -5.5D-16, 3.6D-16, r^2= 1.7D+00
7260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7261
----- ------------ --------------- ----- ------------ ---------------
7262
16 0.930890 1 Xe px 13 0.550138 1 Xe px
7263
10 0.246780 1 Xe px 19 0.223583 1 Xe px
7264
17 -0.189687 1 Xe py
7266
Vector 27 Occ=2.000000D+00 E=-5.048815D-01
7267
MO Center= -1.1D-15, -1.3D-15, 2.4D-16, r^2= 1.7D+00
7268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7269
----- ------------ --------------- ----- ------------ ---------------
7270
18 0.949894 1 Xe pz 15 0.561369 1 Xe pz
7271
12 0.251819 1 Xe pz 21 0.228148 1 Xe pz
7273
Vector 28 Occ=0.000000D+00 E= 2.625559D-01
7274
MO Center= -1.5D-13, 9.4D-14, 8.4D-14, r^2= 4.3D+00
7275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7276
----- ------------ --------------- ----- ------------ ---------------
7277
6 5.155054 1 Xe s 5 1.709561 1 Xe s
7278
34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy
7279
39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s
7280
28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy
7281
33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s
7283
Vector 29 Occ=0.000000D+00 E= 3.040505D-01
7284
MO Center= 4.6D-14, -9.7D-14, -7.8D-15, r^2= 5.0D+00
7285
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7286
----- ------------ --------------- ----- ------------ ---------------
7287
20 1.206598 1 Xe py 17 -1.089269 1 Xe py
7288
19 -0.578730 1 Xe px 16 0.522455 1 Xe px
7289
14 -0.436527 1 Xe py 13 0.209375 1 Xe px
7290
11 -0.185568 1 Xe py
7292
Vector 30 Occ=0.000000D+00 E= 3.040505D-01
7293
MO Center= 1.1D-13, 5.3D-14, -2.0D-14, r^2= 5.0D+00
7294
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7295
----- ------------ --------------- ----- ------------ ---------------
7296
19 1.188120 1 Xe px 16 -1.072588 1 Xe px
7297
20 0.584261 1 Xe py 17 -0.527448 1 Xe py
7298
13 -0.429842 1 Xe px 14 -0.211376 1 Xe py
7299
21 -0.211148 1 Xe pz 18 0.190616 1 Xe pz
7300
10 -0.182726 1 Xe px
7302
Vector 31 Occ=0.000000D+00 E= 3.040505D-01
7303
MO Center= -7.4D-15, 1.6D-16, -5.4D-14, r^2= 5.0D+00
7304
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7305
----- ------------ --------------- ----- ------------ ---------------
7306
21 1.321448 1 Xe pz 18 -1.192951 1 Xe pz
7307
15 -0.478078 1 Xe pz 19 0.225867 1 Xe px
7308
12 -0.203231 1 Xe pz 16 -0.203904 1 Xe px
7310
Vector 32 Occ=0.000000D+00 E= 4.332283D-01
7311
MO Center= 9.2D-15, -3.7D-14, 7.1D-15, r^2= 1.9D+00
7312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7313
----- ------------ --------------- ----- ------------ ---------------
7314
35 1.610625 1 Xe dxy 29 0.545287 1 Xe dxy
7315
36 -0.475498 1 Xe dxz 37 -0.369259 1 Xe dyy
7316
34 0.312687 1 Xe dxx 23 -0.192850 1 Xe dxy
7317
30 -0.160983 1 Xe dxz
7319
Vector 33 Occ=0.000000D+00 E= 4.332283D-01
7320
MO Center= 4.0D-15, -2.6D-15, -6.1D-15, r^2= 1.9D+00
7321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7322
----- ------------ --------------- ----- ------------ ---------------
7323
36 1.687155 1 Xe dxz 30 0.571197 1 Xe dxz
7324
38 -0.522812 1 Xe dyz 35 0.386033 1 Xe dxy
7325
24 -0.202013 1 Xe dxz 32 -0.177001 1 Xe dyz
7327
Vector 34 Occ=0.000000D+00 E= 4.332283D-01
7328
MO Center= -9.3D-16, -5.4D-16, 4.5D-15, r^2= 1.9D+00
7329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7330
----- ------------ --------------- ----- ------------ ---------------
7331
38 1.681611 1 Xe dyz 32 0.569320 1 Xe dyz
7332
36 0.457633 1 Xe dxz 34 0.293015 1 Xe dxx
7333
26 -0.201350 1 Xe dyz 37 -0.190572 1 Xe dyy
7334
30 0.154934 1 Xe dxz
7336
Vector 35 Occ=0.000000D+00 E= 4.332283D-01
7337
MO Center= -1.0D-14, -5.0D-15, 3.0D-16, r^2= 1.9D+00
7338
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7339
----- ------------ --------------- ----- ------------ ---------------
7340
37 0.931691 1 Xe dyy 35 0.728411 1 Xe dxy
7341
34 -0.581849 1 Xe dxx 39 -0.349842 1 Xe dzz
7342
38 0.323898 1 Xe dyz 31 0.315430 1 Xe dyy
7343
29 0.246608 1 Xe dxy 28 -0.196989 1 Xe dxx
7345
Vector 36 Occ=0.000000D+00 E= 4.332283D-01
7346
MO Center= -3.6D-15, 7.8D-16, -5.9D-15, r^2= 1.9D+00
7347
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7348
----- ------------ --------------- ----- ------------ ---------------
7349
39 0.982547 1 Xe dzz 34 -0.755455 1 Xe dxx
7350
33 0.332647 1 Xe dzz 38 0.297999 1 Xe dyz
7351
28 -0.255764 1 Xe dxx 37 -0.227092 1 Xe dyy
7352
35 0.169904 1 Xe dxy
7354
Vector 37 Occ=0.000000D+00 E= 1.353775D+00
7355
MO Center= 9.6D-16, -4.6D-16, -3.1D-16, r^2= 2.7D+00
7356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7357
----- ------------ --------------- ----- ------------ ---------------
7358
6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx
7359
37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz
7360
28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy
7361
33 1.664443 1 Xe dzz 4 1.560346 1 Xe s
7365
Task times cpu: 20.7s wall: 20.8s
7372
xc_inp: hfexch multiplicative factor not found.
7378
int_init: cando_txs set to always be F
7379
Caching 1-el integrals
7383
SCF calculation type: DFT
7384
Wavefunction type: closed shell.
7386
No. of electrons : 54
7387
Alpha electrons : 27
7390
Spin multiplicity: 1
7391
Use of symmetry is: off; symmetry adaption is: off
7392
Maximum number of iterations: 30
7393
AO basis - number of functions: 39
7394
number of shells: 14
7395
Convergence on energy requested: 1.00D-06
7396
Convergence on density requested: 1.00D-05
7397
Convergence on gradient requested: 5.00D-04
7401
Hartree-Fock (Exact) Exchange 1.000
7402
VWN I RPA Correlation Functional 1.000 local
7406
Grid used for XC integration: medium
7407
Radial quadrature: Mura-Knowles
7408
Angular quadrature: Lebedev.
7409
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7410
--- ---------- --------- --------- ---------
7413
Number of quadrature shells: 123
7414
Spatial weights used: Erf1
7416
Convergence Information
7417
-----------------------
7418
Convergence aids based upon iterative change in
7419
total energy or number of iterations.
7420
Levelshifting, if invoked, occurs when the
7421
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7422
DIIS, if invoked, will attempt to extrapolate
7423
using up to (NFOCK): 10 stored Fock matrices.
7425
Damping( 0%) Levelshifting(0.5) DIIS
7426
--------------- ------------------- ---------------
7427
dE on: start ASAP start
7428
dE off: 2 iters 30 iters 30 iters
7431
Screening Tolerance Information
7432
-------------------------------
7433
Density screening/tol_rho: 1.00D-10
7434
AO Gaussian exp screening on grid/accAOfunc: 14
7435
CD Gaussian exp screening on grid/accCDfunc: 20
7436
XC Gaussian exp screening on grid/accXCfunc: 20
7437
Schwarz screening/accCoul: 1.00D-08
7440
Superposition of Atomic Density Guess
7441
-------------------------------------
7443
Sum of atomic energies: -7231.25406038
7445
Non-variational initial energy
7446
------------------------------
7448
Total energy = -7231.254059
7449
1-e energy = -9930.471514
7450
2-e energy = 2699.217456
7454
Time after variat. SCF: 737.9
7455
Time prior to 1st pass: 737.9
7457
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7458
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7459
Max. records in memory = 27 Max. recs in file = 56104
7462
Memory utilization after 1st SCF pass:
7463
Heap Space remaining (MW): 12.77 12774765
7464
Stack Space remaining (MW): 13.11 13106904
7466
convergence iter energy DeltaE RMS-Dens Diis-err time
7467
---------------- ----- ----------------- --------- --------- --------- ------
7468
d= 0,ls=0.0,diis 1 -7237.6094654054 -7.24D+03 6.34D-03 1.15D-02 741.5
7470
d= 0,ls=0.0,diis 2 -7237.6108748832 -1.41D-03 9.45D-04 6.36D-04 745.0
7471
d= 0,ls=0.0,diis 3 -7237.6109184355 -4.36D-05 1.53D-04 3.95D-06 748.5
7472
d= 0,ls=0.0,diis 4 -7237.6109189339 -4.98D-07 2.82D-05 9.02D-08 752.0
7473
d= 0,ls=0.0,diis 5 -7237.6109189472 -1.33D-08 8.20D-07 3.20D-10 755.6
7476
Total DFT energy = -7237.610918947187
7477
One electron energy = -9932.666709329042
7478
Coulomb energy = 2880.335946640242
7479
Exchange-Corr. energy = -185.280156258387
7480
Nuclear repulsion energy = 0.000000000000
7482
Numeric. integr. density = 54.000000031505
7484
Total iterative time = 17.7s
7488
DFT Final Molecular Orbital Analysis
7489
------------------------------------
7491
Vector 17 Occ=2.000000D+00 E=-6.097564D+00
7492
MO Center= 4.3D-16, 5.7D-16, 2.4D-18, r^2= 1.9D-01
7493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7494
----- ------------ --------------- ----- ------------ ---------------
7495
14 1.126729 1 Xe py 11 0.689879 1 Xe py
7496
13 -0.373903 1 Xe px 10 -0.228935 1 Xe px
7499
Vector 18 Occ=2.000000D+00 E=-6.097564D+00
7500
MO Center= 3.6D-17, 1.6D-16, -1.0D-16, r^2= 1.9D-01
7501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7502
----- ------------ --------------- ----- ------------ ---------------
7503
13 0.894156 1 Xe px 15 0.751827 1 Xe pz
7504
10 0.547478 1 Xe px 12 0.460332 1 Xe pz
7505
14 0.232195 1 Xe py 7 -0.160262 1 Xe px
7507
Vector 19 Occ=2.000000D+00 E=-2.861875D+00
7508
MO Center= -6.6D-16, -9.6D-17, -3.7D-18, r^2= 2.5D-01
7509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7510
----- ------------ --------------- ----- ------------ ---------------
7511
29 1.864135 1 Xe dxy 23 -0.741253 1 Xe dxy
7513
Vector 20 Occ=2.000000D+00 E=-2.861875D+00
7514
MO Center= -1.0D-16, -1.2D-16, -9.5D-17, r^2= 2.5D-01
7515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7516
----- ------------ --------------- ----- ------------ ---------------
7517
32 1.370045 1 Xe dyz 30 1.268051 1 Xe dxz
7518
26 -0.544784 1 Xe dyz 24 -0.504227 1 Xe dxz
7520
Vector 21 Occ=2.000000D+00 E=-2.861875D+00
7521
MO Center= -8.5D-17, 7.2D-17, -3.4D-17, r^2= 2.5D-01
7522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7523
----- ------------ --------------- ----- ------------ ---------------
7524
30 1.366329 1 Xe dxz 32 -1.269756 1 Xe dyz
7525
24 -0.543306 1 Xe dxz 26 0.504905 1 Xe dyz
7527
Vector 22 Occ=2.000000D+00 E=-2.861875D+00
7528
MO Center= -1.2D-16, -3.2D-16, -5.3D-17, r^2= 2.5D-01
7529
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7530
----- ------------ --------------- ----- ------------ ---------------
7531
28 1.065884 1 Xe dxx 31 -0.675236 1 Xe dyy
7532
22 -0.423837 1 Xe dxx 33 -0.390648 1 Xe dzz
7533
25 0.268500 1 Xe dyy 27 0.155337 1 Xe dzz
7535
Vector 23 Occ=2.000000D+00 E=-2.861875D+00
7536
MO Center= 4.6D-17, 1.4D-16, 2.3D-16, r^2= 2.5D-01
7537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7538
----- ------------ --------------- ----- ------------ ---------------
7539
33 1.005402 1 Xe dzz 31 -0.840968 1 Xe dyy
7540
27 -0.399787 1 Xe dzz 25 0.334402 1 Xe dyy
7541
28 -0.164434 1 Xe dxx
7543
Vector 24 Occ=2.000000D+00 E=-1.014433D+00
7544
MO Center= 3.0D-15, 3.6D-16, -3.2D-15, r^2= 1.2D+00
7545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7546
----- ------------ --------------- ----- ------------ ---------------
7547
5 0.697805 1 Xe s 4 0.523103 1 Xe s
7548
6 -0.470547 1 Xe s 3 -0.275316 1 Xe s
7550
Vector 25 Occ=2.000000D+00 E=-5.226346D-01
7551
MO Center= -2.0D-15, -1.3D-15, 2.5D-15, r^2= 1.7D+00
7552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7553
----- ------------ --------------- ----- ------------ ---------------
7554
16 0.807780 1 Xe px 17 0.490345 1 Xe py
7555
13 0.477046 1 Xe px 14 0.289580 1 Xe py
7556
10 0.213973 1 Xe px 19 0.191795 1 Xe px
7558
Vector 26 Occ=2.000000D+00 E=-5.226346D-01
7559
MO Center= -2.6D-15, 2.1D-15, 1.3D-15, r^2= 1.7D+00
7560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7561
----- ------------ --------------- ----- ------------ ---------------
7562
17 0.816025 1 Xe py 14 0.481915 1 Xe py
7563
16 -0.483256 1 Xe px 13 -0.285394 1 Xe px
7564
11 0.216157 1 Xe py 20 0.193752 1 Xe py
7566
Vector 27 Occ=2.000000D+00 E=-5.226346D-01
7567
MO Center= 5.0D-16, -1.3D-15, 1.3D-15, r^2= 1.7D+00
7568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7569
----- ------------ --------------- ----- ------------ ---------------
7570
18 0.941221 1 Xe pz 15 0.555851 1 Xe pz
7571
12 0.249320 1 Xe pz 21 0.223478 1 Xe pz
7573
Vector 28 Occ=0.000000D+00 E= 2.466244D-01
7574
MO Center= 5.8D-14, -1.1D-14, -2.4D-14, r^2= 4.3D+00
7575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7576
----- ------------ --------------- ----- ------------ ---------------
7577
6 5.149692 1 Xe s 5 1.711054 1 Xe s
7578
34 -1.326525 1 Xe dxx 37 -1.326525 1 Xe dyy
7579
39 -1.326525 1 Xe dzz 4 0.759201 1 Xe s
7580
28 0.701952 1 Xe dxx 31 0.701952 1 Xe dyy
7581
33 0.701952 1 Xe dzz 3 -0.386340 1 Xe s
7583
Vector 29 Occ=0.000000D+00 E= 2.886284D-01
7584
MO Center= -5.1D-14, 1.5D-14, 1.1D-15, r^2= 5.0D+00
7585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7586
----- ------------ --------------- ----- ------------ ---------------
7587
19 1.338368 1 Xe px 16 -1.206375 1 Xe px
7588
13 -0.483152 1 Xe px 10 -0.205363 1 Xe px
7590
Vector 30 Occ=0.000000D+00 E= 2.886284D-01
7591
MO Center= -5.3D-15, -4.4D-15, 4.5D-14, r^2= 5.0D+00
7592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7593
----- ------------ --------------- ----- ------------ ---------------
7594
21 1.326295 1 Xe pz 18 -1.195493 1 Xe pz
7595
15 -0.478794 1 Xe pz 12 -0.203511 1 Xe pz
7596
20 0.188035 1 Xe py 17 -0.169491 1 Xe py
7598
Vector 31 Occ=0.000000D+00 E= 2.886284D-01
7599
MO Center= 4.3D-15, 8.0D-15, -3.0D-16, r^2= 5.0D+00
7600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7601
----- ------------ --------------- ----- ------------ ---------------
7602
20 1.326262 1 Xe py 17 -1.195464 1 Xe py
7603
14 -0.478782 1 Xe py 11 -0.203505 1 Xe py
7604
21 -0.190767 1 Xe pz 18 0.171953 1 Xe pz
7606
Vector 32 Occ=0.000000D+00 E= 4.156247D-01
7607
MO Center= -5.3D-16, -1.4D-14, -1.3D-14, r^2= 1.9D+00
7608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7609
----- ------------ --------------- ----- ------------ ---------------
7610
35 1.651544 1 Xe dxy 29 0.559093 1 Xe dxy
7611
38 0.390346 1 Xe dyz 39 -0.364517 1 Xe dzz
7612
37 0.225530 1 Xe dyy 23 -0.197729 1 Xe dxy
7614
Vector 33 Occ=0.000000D+00 E= 4.156247D-01
7615
MO Center= 1.2D-15, 4.3D-15, -7.2D-16, r^2= 1.9D+00
7616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7617
----- ------------ --------------- ----- ------------ ---------------
7618
38 1.669718 1 Xe dyz 32 0.565245 1 Xe dyz
7619
35 -0.507157 1 Xe dxy 36 0.463868 1 Xe dxz
7620
26 -0.199905 1 Xe dyz 29 -0.171687 1 Xe dxy
7621
30 0.157032 1 Xe dxz
7623
Vector 34 Occ=0.000000D+00 E= 4.156247D-01
7624
MO Center= -3.0D-15, 4.0D-16, -3.9D-15, r^2= 1.9D+00
7625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7626
----- ------------ --------------- ----- ------------ ---------------
7627
36 1.134726 1 Xe dxz 34 0.713647 1 Xe dxx
7628
39 -0.567485 1 Xe dzz 38 -0.460702 1 Xe dyz
7629
30 0.384136 1 Xe dxz 35 -0.315024 1 Xe dxy
7630
28 0.241589 1 Xe dxx 33 -0.192109 1 Xe dzz
7631
32 -0.155960 1 Xe dyz
7633
Vector 35 Occ=0.000000D+00 E= 4.156247D-01
7634
MO Center= 1.7D-17, -3.8D-16, 1.9D-16, r^2= 1.9D+00
7635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7636
----- ------------ --------------- ----- ------------ ---------------
7637
36 0.832053 1 Xe dxz 37 0.827657 1 Xe dyy
7638
34 -0.726046 1 Xe dxx 38 -0.389320 1 Xe dyz
7639
30 0.281673 1 Xe dxz 31 0.280184 1 Xe dyy
7640
28 -0.245786 1 Xe dxx
7642
Vector 36 Occ=0.000000D+00 E= 4.156247D-01
7643
MO Center= -2.5D-15, 1.8D-15, -4.6D-15, r^2= 1.9D+00
7644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7645
----- ------------ --------------- ----- ------------ ---------------
7646
36 1.044502 1 Xe dxz 39 0.790879 1 Xe dzz
7647
37 -0.577022 1 Xe dyy 35 0.452549 1 Xe dxy
7648
30 0.353592 1 Xe dxz 33 0.267734 1 Xe dzz
7649
34 -0.213857 1 Xe dxx 31 -0.195338 1 Xe dyy
7650
29 0.153200 1 Xe dxy
7652
Vector 37 Occ=0.000000D+00 E= 1.336835D+00
7653
MO Center= -4.2D-18, 8.7D-18, -2.7D-16, r^2= 2.7D+00
7654
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7655
----- ------------ --------------- ----- ------------ ---------------
7656
6 5.719363 1 Xe s 34 -2.751282 1 Xe dxx
7657
37 -2.751282 1 Xe dyy 39 -2.751282 1 Xe dzz
7658
28 1.663701 1 Xe dxx 31 1.663701 1 Xe dyy
7659
33 1.663701 1 Xe dzz 4 1.558530 1 Xe s
7663
Task times cpu: 20.9s wall: 21.0s
7670
xc_inp: hfexch multiplicative factor not found.
7676
int_init: cando_txs set to always be F
7677
Caching 1-el integrals
7681
SCF calculation type: DFT
7682
Wavefunction type: closed shell.
7684
No. of electrons : 54
7685
Alpha electrons : 27
7688
Spin multiplicity: 1
7689
Use of symmetry is: off; symmetry adaption is: off
7690
Maximum number of iterations: 30
7691
AO basis - number of functions: 39
7692
number of shells: 14
7693
Convergence on energy requested: 1.00D-06
7694
Convergence on density requested: 1.00D-05
7695
Convergence on gradient requested: 5.00D-04
7699
Hartree-Fock (Exact) Exchange 1.000
7700
VWN II Correlation Functional 1.000 local
7704
Grid used for XC integration: medium
7705
Radial quadrature: Mura-Knowles
7706
Angular quadrature: Lebedev.
7707
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
7708
--- ---------- --------- --------- ---------
7711
Number of quadrature shells: 123
7712
Spatial weights used: Erf1
7714
Convergence Information
7715
-----------------------
7716
Convergence aids based upon iterative change in
7717
total energy or number of iterations.
7718
Levelshifting, if invoked, occurs when the
7719
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
7720
DIIS, if invoked, will attempt to extrapolate
7721
using up to (NFOCK): 10 stored Fock matrices.
7723
Damping( 0%) Levelshifting(0.5) DIIS
7724
--------------- ------------------- ---------------
7725
dE on: start ASAP start
7726
dE off: 2 iters 30 iters 30 iters
7729
Screening Tolerance Information
7730
-------------------------------
7731
Density screening/tol_rho: 1.00D-10
7732
AO Gaussian exp screening on grid/accAOfunc: 14
7733
CD Gaussian exp screening on grid/accCDfunc: 20
7734
XC Gaussian exp screening on grid/accXCfunc: 20
7735
Schwarz screening/accCoul: 1.00D-08
7738
Superposition of Atomic Density Guess
7739
-------------------------------------
7741
Sum of atomic energies: -7231.25406038
7743
Non-variational initial energy
7744
------------------------------
7746
Total energy = -7231.254059
7747
1-e energy = -9930.471514
7748
2-e energy = 2699.217456
7752
Time after variat. SCF: 758.9
7753
Time prior to 1st pass: 758.9
7755
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
7756
Record size in doubles = 12289 No. of grid_pts per rec = 3070
7757
Max. records in memory = 27 Max. recs in file = 56104
7760
Memory utilization after 1st SCF pass:
7761
Heap Space remaining (MW): 12.77 12774765
7762
Stack Space remaining (MW): 13.11 13106904
7764
convergence iter energy DeltaE RMS-Dens Diis-err time
7765
---------------- ----- ----------------- --------- --------- --------- ------
7766
d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 762.5
7768
d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 766.0
7769
d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.36D-04 2.80D-06 769.5
7770
d= 0,ls=0.0,diis 4 -7236.4639066886 -3.62D-07 2.42D-05 6.73D-08 773.0
7771
d= 0,ls=0.0,diis 5 -7236.4639066980 -9.41D-09 6.38D-07 1.05D-10 776.5
7774
Total DFT energy = -7236.463906697963
7775
One electron energy = -9932.496428001708
7776
Coulomb energy = 2880.160656818111
7777
Exchange-Corr. energy = -184.128135514364
7778
Nuclear repulsion energy = 0.000000000000
7780
Numeric. integr. density = 54.000000032108
7782
Total iterative time = 17.6s
7786
DFT Final Molecular Orbital Analysis
7787
------------------------------------
7789
Vector 17 Occ=2.000000D+00 E=-6.079209D+00
7790
MO Center= -3.2D-16, -5.2D-17, -6.1D-16, r^2= 1.9D-01
7791
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7792
----- ------------ --------------- ----- ------------ ---------------
7793
15 1.041105 1 Xe pz 12 0.637460 1 Xe pz
7794
14 -0.532198 1 Xe py 11 -0.325860 1 Xe py
7795
13 0.226918 1 Xe px 9 -0.186603 1 Xe pz
7797
Vector 18 Occ=2.000000D+00 E=-6.079209D+00
7798
MO Center= 9.0D-16, -4.4D-16, -5.7D-18, r^2= 1.9D-01
7799
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7800
----- ------------ --------------- ----- ------------ ---------------
7801
14 0.864373 1 Xe py 13 -0.588579 1 Xe px
7802
15 0.570141 1 Xe pz 11 0.529248 1 Xe py
7803
10 -0.360382 1 Xe px 12 0.349092 1 Xe pz
7806
Vector 19 Occ=2.000000D+00 E=-2.843629D+00
7807
MO Center= -3.6D-16, 8.8D-17, -2.3D-16, r^2= 2.5D-01
7808
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7809
----- ------------ --------------- ----- ------------ ---------------
7810
29 1.345029 1 Xe dxy 30 1.155375 1 Xe dxz
7811
32 0.588231 1 Xe dyz 23 -0.534842 1 Xe dxy
7812
24 -0.459428 1 Xe dxz 26 -0.233906 1 Xe dyz
7814
Vector 20 Occ=2.000000D+00 E=-2.843629D+00
7815
MO Center= 2.1D-17, -2.1D-16, 4.0D-16, r^2= 2.5D-01
7816
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7817
----- ------------ --------------- ----- ------------ ---------------
7818
32 1.765482 1 Xe dyz 26 -0.702033 1 Xe dyz
7819
30 -0.509219 1 Xe dxz 29 -0.333740 1 Xe dxy
7820
24 0.202488 1 Xe dxz
7822
Vector 21 Occ=2.000000D+00 E=-2.843629D+00
7823
MO Center= 7.1D-17, -7.3D-17, 6.2D-17, r^2= 2.5D-01
7824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7825
----- ------------ --------------- ----- ------------ ---------------
7826
30 -1.376863 1 Xe dxz 29 1.252584 1 Xe dxy
7827
24 0.547501 1 Xe dxz 23 -0.498082 1 Xe dxy
7828
32 -0.160123 1 Xe dyz
7830
Vector 22 Occ=2.000000D+00 E=-2.843629D+00
7831
MO Center= -9.8D-17, -1.8D-16, -5.9D-17, r^2= 2.5D-01
7832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7833
----- ------------ --------------- ----- ------------ ---------------
7834
28 1.002756 1 Xe dxx 31 -0.844377 1 Xe dyy
7835
22 -0.398740 1 Xe dxx 25 0.335761 1 Xe dyy
7836
33 -0.158378 1 Xe dzz
7838
Vector 23 Occ=2.000000D+00 E=-2.843629D+00
7839
MO Center= -1.6D-16, 1.5D-16, -5.5D-17, r^2= 2.5D-01
7840
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7841
----- ------------ --------------- ----- ------------ ---------------
7842
33 1.066884 1 Xe dzz 31 -0.670851 1 Xe dyy
7843
27 -0.424240 1 Xe dzz 28 -0.396032 1 Xe dxx
7844
25 0.266760 1 Xe dyy 22 0.157480 1 Xe dxx
7846
Vector 24 Occ=2.000000D+00 E=-9.963879D-01
7847
MO Center= 1.6D-15, -6.5D-16, 1.0D-15, r^2= 1.2D+00
7848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7849
----- ------------ --------------- ----- ------------ ---------------
7850
5 0.696801 1 Xe s 4 0.522465 1 Xe s
7851
6 -0.473636 1 Xe s 3 -0.275084 1 Xe s
7853
Vector 25 Occ=2.000000D+00 E=-5.048815D-01
7854
MO Center= 4.2D-15, -3.3D-15, -2.7D-15, r^2= 1.7D+00
7855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7856
----- ------------ --------------- ----- ------------ ---------------
7857
17 0.930848 1 Xe py 14 0.550113 1 Xe py
7858
11 0.246769 1 Xe py 20 0.223573 1 Xe py
7861
Vector 26 Occ=2.000000D+00 E=-5.048815D-01
7862
MO Center= 5.6D-16, -5.5D-16, 3.6D-16, r^2= 1.7D+00
7863
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7864
----- ------------ --------------- ----- ------------ ---------------
7865
16 0.930890 1 Xe px 13 0.550138 1 Xe px
7866
10 0.246780 1 Xe px 19 0.223583 1 Xe px
7867
17 -0.189687 1 Xe py
7869
Vector 27 Occ=2.000000D+00 E=-5.048815D-01
7870
MO Center= -1.1D-15, -1.3D-15, 2.4D-16, r^2= 1.7D+00
7871
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7872
----- ------------ --------------- ----- ------------ ---------------
7873
18 0.949894 1 Xe pz 15 0.561369 1 Xe pz
7874
12 0.251819 1 Xe pz 21 0.228148 1 Xe pz
7876
Vector 28 Occ=0.000000D+00 E= 2.625559D-01
7877
MO Center= -1.5D-13, 9.4D-14, 8.4D-14, r^2= 4.3D+00
7878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7879
----- ------------ --------------- ----- ------------ ---------------
7880
6 5.155054 1 Xe s 5 1.709561 1 Xe s
7881
34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy
7882
39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s
7883
28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy
7884
33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s
7886
Vector 29 Occ=0.000000D+00 E= 3.040505D-01
7887
MO Center= 4.6D-14, -9.7D-14, -7.8D-15, r^2= 5.0D+00
7888
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7889
----- ------------ --------------- ----- ------------ ---------------
7890
20 1.206598 1 Xe py 17 -1.089269 1 Xe py
7891
19 -0.578730 1 Xe px 16 0.522455 1 Xe px
7892
14 -0.436527 1 Xe py 13 0.209375 1 Xe px
7893
11 -0.185568 1 Xe py
7895
Vector 30 Occ=0.000000D+00 E= 3.040505D-01
7896
MO Center= 1.1D-13, 5.3D-14, -2.0D-14, r^2= 5.0D+00
7897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7898
----- ------------ --------------- ----- ------------ ---------------
7899
19 1.188120 1 Xe px 16 -1.072588 1 Xe px
7900
20 0.584261 1 Xe py 17 -0.527448 1 Xe py
7901
13 -0.429842 1 Xe px 14 -0.211376 1 Xe py
7902
21 -0.211148 1 Xe pz 18 0.190616 1 Xe pz
7903
10 -0.182726 1 Xe px
7905
Vector 31 Occ=0.000000D+00 E= 3.040505D-01
7906
MO Center= -7.4D-15, 1.6D-16, -5.4D-14, r^2= 5.0D+00
7907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7908
----- ------------ --------------- ----- ------------ ---------------
7909
21 1.321448 1 Xe pz 18 -1.192951 1 Xe pz
7910
15 -0.478078 1 Xe pz 19 0.225867 1 Xe px
7911
12 -0.203231 1 Xe pz 16 -0.203904 1 Xe px
7913
Vector 32 Occ=0.000000D+00 E= 4.332283D-01
7914
MO Center= 9.2D-15, -3.7D-14, 7.1D-15, r^2= 1.9D+00
7915
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7916
----- ------------ --------------- ----- ------------ ---------------
7917
35 1.610625 1 Xe dxy 29 0.545287 1 Xe dxy
7918
36 -0.475498 1 Xe dxz 37 -0.369259 1 Xe dyy
7919
34 0.312687 1 Xe dxx 23 -0.192850 1 Xe dxy
7920
30 -0.160983 1 Xe dxz
7922
Vector 33 Occ=0.000000D+00 E= 4.332283D-01
7923
MO Center= 4.0D-15, -2.6D-15, -6.1D-15, r^2= 1.9D+00
7924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7925
----- ------------ --------------- ----- ------------ ---------------
7926
36 1.687155 1 Xe dxz 30 0.571197 1 Xe dxz
7927
38 -0.522812 1 Xe dyz 35 0.386033 1 Xe dxy
7928
24 -0.202013 1 Xe dxz 32 -0.177001 1 Xe dyz
7930
Vector 34 Occ=0.000000D+00 E= 4.332283D-01
7931
MO Center= -9.3D-16, -5.4D-16, 4.5D-15, r^2= 1.9D+00
7932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7933
----- ------------ --------------- ----- ------------ ---------------
7934
38 1.681611 1 Xe dyz 32 0.569320 1 Xe dyz
7935
36 0.457633 1 Xe dxz 34 0.293015 1 Xe dxx
7936
26 -0.201350 1 Xe dyz 37 -0.190572 1 Xe dyy
7937
30 0.154934 1 Xe dxz
7939
Vector 35 Occ=0.000000D+00 E= 4.332283D-01
7940
MO Center= -1.0D-14, -5.0D-15, 3.0D-16, r^2= 1.9D+00
7941
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7942
----- ------------ --------------- ----- ------------ ---------------
7943
37 0.931691 1 Xe dyy 35 0.728411 1 Xe dxy
7944
34 -0.581849 1 Xe dxx 39 -0.349842 1 Xe dzz
7945
38 0.323898 1 Xe dyz 31 0.315430 1 Xe dyy
7946
29 0.246608 1 Xe dxy 28 -0.196989 1 Xe dxx
7948
Vector 36 Occ=0.000000D+00 E= 4.332283D-01
7949
MO Center= -3.6D-15, 7.8D-16, -5.9D-15, r^2= 1.9D+00
7950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7951
----- ------------ --------------- ----- ------------ ---------------
7952
39 0.982547 1 Xe dzz 34 -0.755455 1 Xe dxx
7953
33 0.332647 1 Xe dzz 38 0.297999 1 Xe dyz
7954
28 -0.255764 1 Xe dxx 37 -0.227092 1 Xe dyy
7955
35 0.169904 1 Xe dxy
7957
Vector 37 Occ=0.000000D+00 E= 1.353775D+00
7958
MO Center= 9.6D-16, -4.6D-16, -3.1D-16, r^2= 2.7D+00
7959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
7960
----- ------------ --------------- ----- ------------ ---------------
7961
6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx
7962
37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz
7963
28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy
7964
33 1.664443 1 Xe dzz 4 1.560346 1 Xe s
7968
Task times cpu: 20.9s wall: 20.9s
7975
xc_inp: hfexch multiplicative factor not found.
7981
int_init: cando_txs set to always be F
7982
Caching 1-el integrals
7986
SCF calculation type: DFT
7987
Wavefunction type: closed shell.
7989
No. of electrons : 54
7990
Alpha electrons : 27
7993
Spin multiplicity: 1
7994
Use of symmetry is: off; symmetry adaption is: off
7995
Maximum number of iterations: 30
7996
AO basis - number of functions: 39
7997
number of shells: 14
7998
Convergence on energy requested: 1.00D-06
7999
Convergence on density requested: 1.00D-05
8000
Convergence on gradient requested: 5.00D-04
8004
Hartree-Fock (Exact) Exchange 1.000
8005
VWN III Correlation Functional 1.000 local
8009
Grid used for XC integration: medium
8010
Radial quadrature: Mura-Knowles
8011
Angular quadrature: Lebedev.
8012
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8013
--- ---------- --------- --------- ---------
8016
Number of quadrature shells: 123
8017
Spatial weights used: Erf1
8019
Convergence Information
8020
-----------------------
8021
Convergence aids based upon iterative change in
8022
total energy or number of iterations.
8023
Levelshifting, if invoked, occurs when the
8024
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8025
DIIS, if invoked, will attempt to extrapolate
8026
using up to (NFOCK): 10 stored Fock matrices.
8028
Damping( 0%) Levelshifting(0.5) DIIS
8029
--------------- ------------------- ---------------
8030
dE on: start ASAP start
8031
dE off: 2 iters 30 iters 30 iters
8034
Screening Tolerance Information
8035
-------------------------------
8036
Density screening/tol_rho: 1.00D-10
8037
AO Gaussian exp screening on grid/accAOfunc: 14
8038
CD Gaussian exp screening on grid/accCDfunc: 20
8039
XC Gaussian exp screening on grid/accXCfunc: 20
8040
Schwarz screening/accCoul: 1.00D-08
8043
Superposition of Atomic Density Guess
8044
-------------------------------------
8046
Sum of atomic energies: -7231.25406038
8048
Non-variational initial energy
8049
------------------------------
8051
Total energy = -7231.254059
8052
1-e energy = -9930.471514
8053
2-e energy = 2699.217456
8057
Time after variat. SCF: 779.8
8058
Time prior to 1st pass: 779.8
8060
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8061
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8062
Max. records in memory = 27 Max. recs in file = 56104
8065
Memory utilization after 1st SCF pass:
8066
Heap Space remaining (MW): 12.77 12774765
8067
Stack Space remaining (MW): 13.11 13106904
8069
convergence iter energy DeltaE RMS-Dens Diis-err time
8070
---------------- ----- ----------------- --------- --------- --------- ------
8071
d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 783.3
8073
d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 786.9
8074
d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.36D-04 2.80D-06 790.4
8075
d= 0,ls=0.0,diis 4 -7236.4639066886 -3.62D-07 2.42D-05 6.73D-08 793.9
8076
d= 0,ls=0.0,diis 5 -7236.4639066980 -9.41D-09 6.38D-07 1.05D-10 797.4
8079
Total DFT energy = -7236.463906697963
8080
One electron energy = -9932.496428001708
8081
Coulomb energy = 2880.160656818111
8082
Exchange-Corr. energy = -184.128135514364
8083
Nuclear repulsion energy = 0.000000000000
8085
Numeric. integr. density = 54.000000032108
8087
Total iterative time = 17.7s
8091
DFT Final Molecular Orbital Analysis
8092
------------------------------------
8094
Vector 17 Occ=2.000000D+00 E=-6.079209D+00
8095
MO Center= -3.2D-16, -5.2D-17, -6.1D-16, r^2= 1.9D-01
8096
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8097
----- ------------ --------------- ----- ------------ ---------------
8098
15 1.041105 1 Xe pz 12 0.637460 1 Xe pz
8099
14 -0.532198 1 Xe py 11 -0.325860 1 Xe py
8100
13 0.226918 1 Xe px 9 -0.186603 1 Xe pz
8102
Vector 18 Occ=2.000000D+00 E=-6.079209D+00
8103
MO Center= 9.0D-16, -4.4D-16, -5.7D-18, r^2= 1.9D-01
8104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8105
----- ------------ --------------- ----- ------------ ---------------
8106
14 0.864373 1 Xe py 13 -0.588579 1 Xe px
8107
15 0.570141 1 Xe pz 11 0.529248 1 Xe py
8108
10 -0.360382 1 Xe px 12 0.349092 1 Xe pz
8111
Vector 19 Occ=2.000000D+00 E=-2.843629D+00
8112
MO Center= -3.6D-16, 8.8D-17, -2.3D-16, r^2= 2.5D-01
8113
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8114
----- ------------ --------------- ----- ------------ ---------------
8115
29 1.345029 1 Xe dxy 30 1.155375 1 Xe dxz
8116
32 0.588231 1 Xe dyz 23 -0.534842 1 Xe dxy
8117
24 -0.459428 1 Xe dxz 26 -0.233906 1 Xe dyz
8119
Vector 20 Occ=2.000000D+00 E=-2.843629D+00
8120
MO Center= 2.1D-17, -2.1D-16, 4.0D-16, r^2= 2.5D-01
8121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8122
----- ------------ --------------- ----- ------------ ---------------
8123
32 1.765482 1 Xe dyz 26 -0.702033 1 Xe dyz
8124
30 -0.509219 1 Xe dxz 29 -0.333740 1 Xe dxy
8125
24 0.202488 1 Xe dxz
8127
Vector 21 Occ=2.000000D+00 E=-2.843629D+00
8128
MO Center= 7.1D-17, -7.3D-17, 6.2D-17, r^2= 2.5D-01
8129
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8130
----- ------------ --------------- ----- ------------ ---------------
8131
30 -1.376863 1 Xe dxz 29 1.252584 1 Xe dxy
8132
24 0.547501 1 Xe dxz 23 -0.498082 1 Xe dxy
8133
32 -0.160123 1 Xe dyz
8135
Vector 22 Occ=2.000000D+00 E=-2.843629D+00
8136
MO Center= -9.8D-17, -1.8D-16, -5.9D-17, r^2= 2.5D-01
8137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8138
----- ------------ --------------- ----- ------------ ---------------
8139
28 1.002756 1 Xe dxx 31 -0.844377 1 Xe dyy
8140
22 -0.398740 1 Xe dxx 25 0.335761 1 Xe dyy
8141
33 -0.158378 1 Xe dzz
8143
Vector 23 Occ=2.000000D+00 E=-2.843629D+00
8144
MO Center= -1.6D-16, 1.5D-16, -5.5D-17, r^2= 2.5D-01
8145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8146
----- ------------ --------------- ----- ------------ ---------------
8147
33 1.066884 1 Xe dzz 31 -0.670851 1 Xe dyy
8148
27 -0.424240 1 Xe dzz 28 -0.396032 1 Xe dxx
8149
25 0.266760 1 Xe dyy 22 0.157480 1 Xe dxx
8151
Vector 24 Occ=2.000000D+00 E=-9.963879D-01
8152
MO Center= 1.6D-15, -6.5D-16, 1.0D-15, r^2= 1.2D+00
8153
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8154
----- ------------ --------------- ----- ------------ ---------------
8155
5 0.696801 1 Xe s 4 0.522465 1 Xe s
8156
6 -0.473636 1 Xe s 3 -0.275084 1 Xe s
8158
Vector 25 Occ=2.000000D+00 E=-5.048815D-01
8159
MO Center= 4.2D-15, -3.3D-15, -2.7D-15, r^2= 1.7D+00
8160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8161
----- ------------ --------------- ----- ------------ ---------------
8162
17 0.930848 1 Xe py 14 0.550113 1 Xe py
8163
11 0.246769 1 Xe py 20 0.223573 1 Xe py
8166
Vector 26 Occ=2.000000D+00 E=-5.048815D-01
8167
MO Center= 5.6D-16, -5.5D-16, 3.6D-16, r^2= 1.7D+00
8168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8169
----- ------------ --------------- ----- ------------ ---------------
8170
16 0.930890 1 Xe px 13 0.550138 1 Xe px
8171
10 0.246780 1 Xe px 19 0.223583 1 Xe px
8172
17 -0.189687 1 Xe py
8174
Vector 27 Occ=2.000000D+00 E=-5.048815D-01
8175
MO Center= -1.1D-15, -1.3D-15, 2.4D-16, r^2= 1.7D+00
8176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8177
----- ------------ --------------- ----- ------------ ---------------
8178
18 0.949894 1 Xe pz 15 0.561369 1 Xe pz
8179
12 0.251819 1 Xe pz 21 0.228148 1 Xe pz
8181
Vector 28 Occ=0.000000D+00 E= 2.625559D-01
8182
MO Center= -1.5D-13, 9.4D-14, 8.4D-14, r^2= 4.3D+00
8183
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8184
----- ------------ --------------- ----- ------------ ---------------
8185
6 5.155054 1 Xe s 5 1.709561 1 Xe s
8186
34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy
8187
39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s
8188
28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy
8189
33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s
8191
Vector 29 Occ=0.000000D+00 E= 3.040505D-01
8192
MO Center= 4.6D-14, -9.7D-14, -7.8D-15, r^2= 5.0D+00
8193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8194
----- ------------ --------------- ----- ------------ ---------------
8195
20 1.206598 1 Xe py 17 -1.089269 1 Xe py
8196
19 -0.578730 1 Xe px 16 0.522455 1 Xe px
8197
14 -0.436527 1 Xe py 13 0.209375 1 Xe px
8198
11 -0.185568 1 Xe py
8200
Vector 30 Occ=0.000000D+00 E= 3.040505D-01
8201
MO Center= 1.1D-13, 5.3D-14, -2.0D-14, r^2= 5.0D+00
8202
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8203
----- ------------ --------------- ----- ------------ ---------------
8204
19 1.188120 1 Xe px 16 -1.072588 1 Xe px
8205
20 0.584261 1 Xe py 17 -0.527448 1 Xe py
8206
13 -0.429842 1 Xe px 14 -0.211376 1 Xe py
8207
21 -0.211148 1 Xe pz 18 0.190616 1 Xe pz
8208
10 -0.182726 1 Xe px
8210
Vector 31 Occ=0.000000D+00 E= 3.040505D-01
8211
MO Center= -7.4D-15, 1.6D-16, -5.4D-14, r^2= 5.0D+00
8212
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8213
----- ------------ --------------- ----- ------------ ---------------
8214
21 1.321448 1 Xe pz 18 -1.192951 1 Xe pz
8215
15 -0.478078 1 Xe pz 19 0.225867 1 Xe px
8216
12 -0.203231 1 Xe pz 16 -0.203904 1 Xe px
8218
Vector 32 Occ=0.000000D+00 E= 4.332283D-01
8219
MO Center= 9.2D-15, -3.7D-14, 7.1D-15, r^2= 1.9D+00
8220
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8221
----- ------------ --------------- ----- ------------ ---------------
8222
35 1.610625 1 Xe dxy 29 0.545287 1 Xe dxy
8223
36 -0.475498 1 Xe dxz 37 -0.369259 1 Xe dyy
8224
34 0.312687 1 Xe dxx 23 -0.192850 1 Xe dxy
8225
30 -0.160983 1 Xe dxz
8227
Vector 33 Occ=0.000000D+00 E= 4.332283D-01
8228
MO Center= 4.0D-15, -2.6D-15, -6.1D-15, r^2= 1.9D+00
8229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8230
----- ------------ --------------- ----- ------------ ---------------
8231
36 1.687155 1 Xe dxz 30 0.571197 1 Xe dxz
8232
38 -0.522812 1 Xe dyz 35 0.386033 1 Xe dxy
8233
24 -0.202013 1 Xe dxz 32 -0.177001 1 Xe dyz
8235
Vector 34 Occ=0.000000D+00 E= 4.332283D-01
8236
MO Center= -9.3D-16, -5.4D-16, 4.5D-15, r^2= 1.9D+00
8237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8238
----- ------------ --------------- ----- ------------ ---------------
8239
38 1.681611 1 Xe dyz 32 0.569320 1 Xe dyz
8240
36 0.457633 1 Xe dxz 34 0.293015 1 Xe dxx
8241
26 -0.201350 1 Xe dyz 37 -0.190572 1 Xe dyy
8242
30 0.154934 1 Xe dxz
8244
Vector 35 Occ=0.000000D+00 E= 4.332283D-01
8245
MO Center= -1.0D-14, -5.0D-15, 3.0D-16, r^2= 1.9D+00
8246
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8247
----- ------------ --------------- ----- ------------ ---------------
8248
37 0.931691 1 Xe dyy 35 0.728411 1 Xe dxy
8249
34 -0.581849 1 Xe dxx 39 -0.349842 1 Xe dzz
8250
38 0.323898 1 Xe dyz 31 0.315430 1 Xe dyy
8251
29 0.246608 1 Xe dxy 28 -0.196989 1 Xe dxx
8253
Vector 36 Occ=0.000000D+00 E= 4.332283D-01
8254
MO Center= -3.6D-15, 7.8D-16, -5.9D-15, r^2= 1.9D+00
8255
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8256
----- ------------ --------------- ----- ------------ ---------------
8257
39 0.982547 1 Xe dzz 34 -0.755455 1 Xe dxx
8258
33 0.332647 1 Xe dzz 38 0.297999 1 Xe dyz
8259
28 -0.255764 1 Xe dxx 37 -0.227092 1 Xe dyy
8260
35 0.169904 1 Xe dxy
8262
Vector 37 Occ=0.000000D+00 E= 1.353775D+00
8263
MO Center= 9.6D-16, -4.6D-16, -3.1D-16, r^2= 2.7D+00
8264
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8265
----- ------------ --------------- ----- ------------ ---------------
8266
6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx
8267
37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz
8268
28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy
8269
33 1.664443 1 Xe dzz 4 1.560346 1 Xe s
8273
Task times cpu: 20.9s wall: 20.9s
8280
xc_inp: hfexch multiplicative factor not found.
8286
int_init: cando_txs set to always be F
8287
Caching 1-el integrals
8291
SCF calculation type: DFT
8292
Wavefunction type: closed shell.
8294
No. of electrons : 54
8295
Alpha electrons : 27
8298
Spin multiplicity: 1
8299
Use of symmetry is: off; symmetry adaption is: off
8300
Maximum number of iterations: 30
8301
AO basis - number of functions: 39
8302
number of shells: 14
8303
Convergence on energy requested: 1.00D-06
8304
Convergence on density requested: 1.00D-05
8305
Convergence on gradient requested: 5.00D-04
8309
Hartree-Fock (Exact) Exchange 1.000
8310
VWN IV Correlation Functional 1.000 local
8314
Grid used for XC integration: medium
8315
Radial quadrature: Mura-Knowles
8316
Angular quadrature: Lebedev.
8317
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8318
--- ---------- --------- --------- ---------
8321
Number of quadrature shells: 123
8322
Spatial weights used: Erf1
8324
Convergence Information
8325
-----------------------
8326
Convergence aids based upon iterative change in
8327
total energy or number of iterations.
8328
Levelshifting, if invoked, occurs when the
8329
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8330
DIIS, if invoked, will attempt to extrapolate
8331
using up to (NFOCK): 10 stored Fock matrices.
8333
Damping( 0%) Levelshifting(0.5) DIIS
8334
--------------- ------------------- ---------------
8335
dE on: start ASAP start
8336
dE off: 2 iters 30 iters 30 iters
8339
Screening Tolerance Information
8340
-------------------------------
8341
Density screening/tol_rho: 1.00D-10
8342
AO Gaussian exp screening on grid/accAOfunc: 14
8343
CD Gaussian exp screening on grid/accCDfunc: 20
8344
XC Gaussian exp screening on grid/accXCfunc: 20
8345
Schwarz screening/accCoul: 1.00D-08
8348
Superposition of Atomic Density Guess
8349
-------------------------------------
8351
Sum of atomic energies: -7231.25406038
8353
Non-variational initial energy
8354
------------------------------
8356
Total energy = -7231.254059
8357
1-e energy = -9930.471514
8358
2-e energy = 2699.217456
8362
Time after variat. SCF: 800.6
8363
Time prior to 1st pass: 800.6
8365
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8366
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8367
Max. records in memory = 27 Max. recs in file = 56104
8370
Memory utilization after 1st SCF pass:
8371
Heap Space remaining (MW): 12.77 12774765
8372
Stack Space remaining (MW): 13.11 13106904
8374
convergence iter energy DeltaE RMS-Dens Diis-err time
8375
---------------- ----- ----------------- --------- --------- --------- ------
8376
d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 804.2
8378
d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 807.7
8379
d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.36D-04 2.80D-06 811.2
8380
d= 0,ls=0.0,diis 4 -7236.4639066886 -3.62D-07 2.42D-05 6.73D-08 814.7
8381
d= 0,ls=0.0,diis 5 -7236.4639066980 -9.41D-09 6.38D-07 1.05D-10 818.2
8384
Total DFT energy = -7236.463906697963
8385
One electron energy = -9932.496428001708
8386
Coulomb energy = 2880.160656818111
8387
Exchange-Corr. energy = -184.128135514364
8388
Nuclear repulsion energy = 0.000000000000
8390
Numeric. integr. density = 54.000000032108
8392
Total iterative time = 17.6s
8396
DFT Final Molecular Orbital Analysis
8397
------------------------------------
8399
Vector 17 Occ=2.000000D+00 E=-6.079209D+00
8400
MO Center= -3.2D-16, -5.2D-17, -6.1D-16, r^2= 1.9D-01
8401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8402
----- ------------ --------------- ----- ------------ ---------------
8403
15 1.041105 1 Xe pz 12 0.637460 1 Xe pz
8404
14 -0.532198 1 Xe py 11 -0.325860 1 Xe py
8405
13 0.226918 1 Xe px 9 -0.186603 1 Xe pz
8407
Vector 18 Occ=2.000000D+00 E=-6.079209D+00
8408
MO Center= 9.0D-16, -4.4D-16, -5.7D-18, r^2= 1.9D-01
8409
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8410
----- ------------ --------------- ----- ------------ ---------------
8411
14 0.864373 1 Xe py 13 -0.588579 1 Xe px
8412
15 0.570141 1 Xe pz 11 0.529248 1 Xe py
8413
10 -0.360382 1 Xe px 12 0.349092 1 Xe pz
8416
Vector 19 Occ=2.000000D+00 E=-2.843629D+00
8417
MO Center= -3.6D-16, 8.8D-17, -2.3D-16, r^2= 2.5D-01
8418
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8419
----- ------------ --------------- ----- ------------ ---------------
8420
29 1.345029 1 Xe dxy 30 1.155375 1 Xe dxz
8421
32 0.588231 1 Xe dyz 23 -0.534842 1 Xe dxy
8422
24 -0.459428 1 Xe dxz 26 -0.233906 1 Xe dyz
8424
Vector 20 Occ=2.000000D+00 E=-2.843629D+00
8425
MO Center= 2.1D-17, -2.1D-16, 4.0D-16, r^2= 2.5D-01
8426
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8427
----- ------------ --------------- ----- ------------ ---------------
8428
32 1.765482 1 Xe dyz 26 -0.702033 1 Xe dyz
8429
30 -0.509219 1 Xe dxz 29 -0.333740 1 Xe dxy
8430
24 0.202488 1 Xe dxz
8432
Vector 21 Occ=2.000000D+00 E=-2.843629D+00
8433
MO Center= 7.1D-17, -7.3D-17, 6.2D-17, r^2= 2.5D-01
8434
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8435
----- ------------ --------------- ----- ------------ ---------------
8436
30 -1.376863 1 Xe dxz 29 1.252584 1 Xe dxy
8437
24 0.547501 1 Xe dxz 23 -0.498082 1 Xe dxy
8438
32 -0.160123 1 Xe dyz
8440
Vector 22 Occ=2.000000D+00 E=-2.843629D+00
8441
MO Center= -9.8D-17, -1.8D-16, -5.9D-17, r^2= 2.5D-01
8442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8443
----- ------------ --------------- ----- ------------ ---------------
8444
28 1.002756 1 Xe dxx 31 -0.844377 1 Xe dyy
8445
22 -0.398740 1 Xe dxx 25 0.335761 1 Xe dyy
8446
33 -0.158378 1 Xe dzz
8448
Vector 23 Occ=2.000000D+00 E=-2.843629D+00
8449
MO Center= -1.6D-16, 1.5D-16, -5.5D-17, r^2= 2.5D-01
8450
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8451
----- ------------ --------------- ----- ------------ ---------------
8452
33 1.066884 1 Xe dzz 31 -0.670851 1 Xe dyy
8453
27 -0.424240 1 Xe dzz 28 -0.396032 1 Xe dxx
8454
25 0.266760 1 Xe dyy 22 0.157480 1 Xe dxx
8456
Vector 24 Occ=2.000000D+00 E=-9.963879D-01
8457
MO Center= 1.6D-15, -6.5D-16, 1.0D-15, r^2= 1.2D+00
8458
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8459
----- ------------ --------------- ----- ------------ ---------------
8460
5 0.696801 1 Xe s 4 0.522465 1 Xe s
8461
6 -0.473636 1 Xe s 3 -0.275084 1 Xe s
8463
Vector 25 Occ=2.000000D+00 E=-5.048815D-01
8464
MO Center= 4.2D-15, -3.3D-15, -2.7D-15, r^2= 1.7D+00
8465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8466
----- ------------ --------------- ----- ------------ ---------------
8467
17 0.930848 1 Xe py 14 0.550113 1 Xe py
8468
11 0.246769 1 Xe py 20 0.223573 1 Xe py
8471
Vector 26 Occ=2.000000D+00 E=-5.048815D-01
8472
MO Center= 5.6D-16, -5.5D-16, 3.6D-16, r^2= 1.7D+00
8473
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8474
----- ------------ --------------- ----- ------------ ---------------
8475
16 0.930890 1 Xe px 13 0.550138 1 Xe px
8476
10 0.246780 1 Xe px 19 0.223583 1 Xe px
8477
17 -0.189687 1 Xe py
8479
Vector 27 Occ=2.000000D+00 E=-5.048815D-01
8480
MO Center= -1.1D-15, -1.3D-15, 2.4D-16, r^2= 1.7D+00
8481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8482
----- ------------ --------------- ----- ------------ ---------------
8483
18 0.949894 1 Xe pz 15 0.561369 1 Xe pz
8484
12 0.251819 1 Xe pz 21 0.228148 1 Xe pz
8486
Vector 28 Occ=0.000000D+00 E= 2.625559D-01
8487
MO Center= -1.5D-13, 9.4D-14, 8.4D-14, r^2= 4.3D+00
8488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8489
----- ------------ --------------- ----- ------------ ---------------
8490
6 5.155054 1 Xe s 5 1.709561 1 Xe s
8491
34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy
8492
39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s
8493
28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy
8494
33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s
8496
Vector 29 Occ=0.000000D+00 E= 3.040505D-01
8497
MO Center= 4.6D-14, -9.7D-14, -7.8D-15, r^2= 5.0D+00
8498
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8499
----- ------------ --------------- ----- ------------ ---------------
8500
20 1.206598 1 Xe py 17 -1.089269 1 Xe py
8501
19 -0.578730 1 Xe px 16 0.522455 1 Xe px
8502
14 -0.436527 1 Xe py 13 0.209375 1 Xe px
8503
11 -0.185568 1 Xe py
8505
Vector 30 Occ=0.000000D+00 E= 3.040505D-01
8506
MO Center= 1.1D-13, 5.3D-14, -2.0D-14, r^2= 5.0D+00
8507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8508
----- ------------ --------------- ----- ------------ ---------------
8509
19 1.188120 1 Xe px 16 -1.072588 1 Xe px
8510
20 0.584261 1 Xe py 17 -0.527448 1 Xe py
8511
13 -0.429842 1 Xe px 14 -0.211376 1 Xe py
8512
21 -0.211148 1 Xe pz 18 0.190616 1 Xe pz
8513
10 -0.182726 1 Xe px
8515
Vector 31 Occ=0.000000D+00 E= 3.040505D-01
8516
MO Center= -7.4D-15, 1.6D-16, -5.4D-14, r^2= 5.0D+00
8517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8518
----- ------------ --------------- ----- ------------ ---------------
8519
21 1.321448 1 Xe pz 18 -1.192951 1 Xe pz
8520
15 -0.478078 1 Xe pz 19 0.225867 1 Xe px
8521
12 -0.203231 1 Xe pz 16 -0.203904 1 Xe px
8523
Vector 32 Occ=0.000000D+00 E= 4.332283D-01
8524
MO Center= 9.2D-15, -3.7D-14, 7.1D-15, r^2= 1.9D+00
8525
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8526
----- ------------ --------------- ----- ------------ ---------------
8527
35 1.610625 1 Xe dxy 29 0.545287 1 Xe dxy
8528
36 -0.475498 1 Xe dxz 37 -0.369259 1 Xe dyy
8529
34 0.312687 1 Xe dxx 23 -0.192850 1 Xe dxy
8530
30 -0.160983 1 Xe dxz
8532
Vector 33 Occ=0.000000D+00 E= 4.332283D-01
8533
MO Center= 4.0D-15, -2.6D-15, -6.1D-15, r^2= 1.9D+00
8534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8535
----- ------------ --------------- ----- ------------ ---------------
8536
36 1.687155 1 Xe dxz 30 0.571197 1 Xe dxz
8537
38 -0.522812 1 Xe dyz 35 0.386033 1 Xe dxy
8538
24 -0.202013 1 Xe dxz 32 -0.177001 1 Xe dyz
8540
Vector 34 Occ=0.000000D+00 E= 4.332283D-01
8541
MO Center= -9.3D-16, -5.4D-16, 4.5D-15, r^2= 1.9D+00
8542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8543
----- ------------ --------------- ----- ------------ ---------------
8544
38 1.681611 1 Xe dyz 32 0.569320 1 Xe dyz
8545
36 0.457633 1 Xe dxz 34 0.293015 1 Xe dxx
8546
26 -0.201350 1 Xe dyz 37 -0.190572 1 Xe dyy
8547
30 0.154934 1 Xe dxz
8549
Vector 35 Occ=0.000000D+00 E= 4.332283D-01
8550
MO Center= -1.0D-14, -5.0D-15, 3.0D-16, r^2= 1.9D+00
8551
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8552
----- ------------ --------------- ----- ------------ ---------------
8553
37 0.931691 1 Xe dyy 35 0.728411 1 Xe dxy
8554
34 -0.581849 1 Xe dxx 39 -0.349842 1 Xe dzz
8555
38 0.323898 1 Xe dyz 31 0.315430 1 Xe dyy
8556
29 0.246608 1 Xe dxy 28 -0.196989 1 Xe dxx
8558
Vector 36 Occ=0.000000D+00 E= 4.332283D-01
8559
MO Center= -3.6D-15, 7.8D-16, -5.9D-15, r^2= 1.9D+00
8560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8561
----- ------------ --------------- ----- ------------ ---------------
8562
39 0.982547 1 Xe dzz 34 -0.755455 1 Xe dxx
8563
33 0.332647 1 Xe dzz 38 0.297999 1 Xe dyz
8564
28 -0.255764 1 Xe dxx 37 -0.227092 1 Xe dyy
8565
35 0.169904 1 Xe dxy
8567
Vector 37 Occ=0.000000D+00 E= 1.353775D+00
8568
MO Center= 9.6D-16, -4.6D-16, -3.1D-16, r^2= 2.7D+00
8569
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8570
----- ------------ --------------- ----- ------------ ---------------
8571
6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx
8572
37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz
8573
28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy
8574
33 1.664443 1 Xe dzz 4 1.560346 1 Xe s
8578
Task times cpu: 20.8s wall: 20.8s
8585
xc_inp: hfexch multiplicative factor not found.
8591
int_init: cando_txs set to always be F
8592
Caching 1-el integrals
8596
SCF calculation type: DFT
8597
Wavefunction type: closed shell.
8599
No. of electrons : 54
8600
Alpha electrons : 27
8603
Spin multiplicity: 1
8604
Use of symmetry is: off; symmetry adaption is: off
8605
Maximum number of iterations: 30
8606
AO basis - number of functions: 39
8607
number of shells: 14
8608
Convergence on energy requested: 1.00D-06
8609
Convergence on density requested: 1.00D-05
8610
Convergence on gradient requested: 5.00D-04
8614
Hartree-Fock (Exact) Exchange 1.000
8615
VWN V Correlation Functional 1.000 local
8619
Grid used for XC integration: medium
8620
Radial quadrature: Mura-Knowles
8621
Angular quadrature: Lebedev.
8622
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8623
--- ---------- --------- --------- ---------
8626
Number of quadrature shells: 123
8627
Spatial weights used: Erf1
8629
Convergence Information
8630
-----------------------
8631
Convergence aids based upon iterative change in
8632
total energy or number of iterations.
8633
Levelshifting, if invoked, occurs when the
8634
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8635
DIIS, if invoked, will attempt to extrapolate
8636
using up to (NFOCK): 10 stored Fock matrices.
8638
Damping( 0%) Levelshifting(0.5) DIIS
8639
--------------- ------------------- ---------------
8640
dE on: start ASAP start
8641
dE off: 2 iters 30 iters 30 iters
8644
Screening Tolerance Information
8645
-------------------------------
8646
Density screening/tol_rho: 1.00D-10
8647
AO Gaussian exp screening on grid/accAOfunc: 14
8648
CD Gaussian exp screening on grid/accCDfunc: 20
8649
XC Gaussian exp screening on grid/accXCfunc: 20
8650
Schwarz screening/accCoul: 1.00D-08
8653
Superposition of Atomic Density Guess
8654
-------------------------------------
8656
Sum of atomic energies: -7231.25406038
8658
Non-variational initial energy
8659
------------------------------
8661
Total energy = -7231.254059
8662
1-e energy = -9930.471514
8663
2-e energy = 2699.217456
8667
Time after variat. SCF: 821.4
8668
Time prior to 1st pass: 821.4
8670
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8671
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8672
Max. records in memory = 27 Max. recs in file = 56104
8675
Memory utilization after 1st SCF pass:
8676
Heap Space remaining (MW): 12.77 12774765
8677
Stack Space remaining (MW): 13.11 13106904
8679
convergence iter energy DeltaE RMS-Dens Diis-err time
8680
---------------- ----- ----------------- --------- --------- --------- ------
8681
d= 0,ls=0.0,diis 1 -7236.4627224681 -7.24D+03 5.77D-03 1.01D-02 825.0
8683
d= 0,ls=0.0,diis 2 -7236.4638700234 -1.15D-03 8.72D-04 5.28D-04 828.5
8684
d= 0,ls=0.0,diis 3 -7236.4639063268 -3.63D-05 1.36D-04 2.80D-06 832.0
8685
d= 0,ls=0.0,diis 4 -7236.4639066886 -3.62D-07 2.42D-05 6.73D-08 835.5
8686
d= 0,ls=0.0,diis 5 -7236.4639066980 -9.41D-09 6.38D-07 1.05D-10 839.0
8689
Total DFT energy = -7236.463906697963
8690
One electron energy = -9932.496428001708
8691
Coulomb energy = 2880.160656818111
8692
Exchange-Corr. energy = -184.128135514364
8693
Nuclear repulsion energy = 0.000000000000
8695
Numeric. integr. density = 54.000000032108
8697
Total iterative time = 17.6s
8701
DFT Final Molecular Orbital Analysis
8702
------------------------------------
8704
Vector 17 Occ=2.000000D+00 E=-6.079209D+00
8705
MO Center= -3.2D-16, -5.2D-17, -6.1D-16, r^2= 1.9D-01
8706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8707
----- ------------ --------------- ----- ------------ ---------------
8708
15 1.041105 1 Xe pz 12 0.637460 1 Xe pz
8709
14 -0.532198 1 Xe py 11 -0.325860 1 Xe py
8710
13 0.226918 1 Xe px 9 -0.186603 1 Xe pz
8712
Vector 18 Occ=2.000000D+00 E=-6.079209D+00
8713
MO Center= 9.0D-16, -4.4D-16, -5.7D-18, r^2= 1.9D-01
8714
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8715
----- ------------ --------------- ----- ------------ ---------------
8716
14 0.864373 1 Xe py 13 -0.588579 1 Xe px
8717
15 0.570141 1 Xe pz 11 0.529248 1 Xe py
8718
10 -0.360382 1 Xe px 12 0.349092 1 Xe pz
8721
Vector 19 Occ=2.000000D+00 E=-2.843629D+00
8722
MO Center= -3.6D-16, 8.8D-17, -2.3D-16, r^2= 2.5D-01
8723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8724
----- ------------ --------------- ----- ------------ ---------------
8725
29 1.345029 1 Xe dxy 30 1.155375 1 Xe dxz
8726
32 0.588231 1 Xe dyz 23 -0.534842 1 Xe dxy
8727
24 -0.459428 1 Xe dxz 26 -0.233906 1 Xe dyz
8729
Vector 20 Occ=2.000000D+00 E=-2.843629D+00
8730
MO Center= 2.1D-17, -2.1D-16, 4.0D-16, r^2= 2.5D-01
8731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8732
----- ------------ --------------- ----- ------------ ---------------
8733
32 1.765482 1 Xe dyz 26 -0.702033 1 Xe dyz
8734
30 -0.509219 1 Xe dxz 29 -0.333740 1 Xe dxy
8735
24 0.202488 1 Xe dxz
8737
Vector 21 Occ=2.000000D+00 E=-2.843629D+00
8738
MO Center= 7.1D-17, -7.3D-17, 6.2D-17, r^2= 2.5D-01
8739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8740
----- ------------ --------------- ----- ------------ ---------------
8741
30 -1.376863 1 Xe dxz 29 1.252584 1 Xe dxy
8742
24 0.547501 1 Xe dxz 23 -0.498082 1 Xe dxy
8743
32 -0.160123 1 Xe dyz
8745
Vector 22 Occ=2.000000D+00 E=-2.843629D+00
8746
MO Center= -9.8D-17, -1.8D-16, -5.9D-17, r^2= 2.5D-01
8747
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8748
----- ------------ --------------- ----- ------------ ---------------
8749
28 1.002756 1 Xe dxx 31 -0.844377 1 Xe dyy
8750
22 -0.398740 1 Xe dxx 25 0.335761 1 Xe dyy
8751
33 -0.158378 1 Xe dzz
8753
Vector 23 Occ=2.000000D+00 E=-2.843629D+00
8754
MO Center= -1.6D-16, 1.5D-16, -5.5D-17, r^2= 2.5D-01
8755
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8756
----- ------------ --------------- ----- ------------ ---------------
8757
33 1.066884 1 Xe dzz 31 -0.670851 1 Xe dyy
8758
27 -0.424240 1 Xe dzz 28 -0.396032 1 Xe dxx
8759
25 0.266760 1 Xe dyy 22 0.157480 1 Xe dxx
8761
Vector 24 Occ=2.000000D+00 E=-9.963879D-01
8762
MO Center= 1.6D-15, -6.5D-16, 1.0D-15, r^2= 1.2D+00
8763
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8764
----- ------------ --------------- ----- ------------ ---------------
8765
5 0.696801 1 Xe s 4 0.522465 1 Xe s
8766
6 -0.473636 1 Xe s 3 -0.275084 1 Xe s
8768
Vector 25 Occ=2.000000D+00 E=-5.048815D-01
8769
MO Center= 4.2D-15, -3.3D-15, -2.7D-15, r^2= 1.7D+00
8770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8771
----- ------------ --------------- ----- ------------ ---------------
8772
17 0.930848 1 Xe py 14 0.550113 1 Xe py
8773
11 0.246769 1 Xe py 20 0.223573 1 Xe py
8776
Vector 26 Occ=2.000000D+00 E=-5.048815D-01
8777
MO Center= 5.6D-16, -5.5D-16, 3.6D-16, r^2= 1.7D+00
8778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8779
----- ------------ --------------- ----- ------------ ---------------
8780
16 0.930890 1 Xe px 13 0.550138 1 Xe px
8781
10 0.246780 1 Xe px 19 0.223583 1 Xe px
8782
17 -0.189687 1 Xe py
8784
Vector 27 Occ=2.000000D+00 E=-5.048815D-01
8785
MO Center= -1.1D-15, -1.3D-15, 2.4D-16, r^2= 1.7D+00
8786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8787
----- ------------ --------------- ----- ------------ ---------------
8788
18 0.949894 1 Xe pz 15 0.561369 1 Xe pz
8789
12 0.251819 1 Xe pz 21 0.228148 1 Xe pz
8791
Vector 28 Occ=0.000000D+00 E= 2.625559D-01
8792
MO Center= -1.5D-13, 9.4D-14, 8.4D-14, r^2= 4.3D+00
8793
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8794
----- ------------ --------------- ----- ------------ ---------------
8795
6 5.155054 1 Xe s 5 1.709561 1 Xe s
8796
34 -1.329296 1 Xe dxx 37 -1.329296 1 Xe dyy
8797
39 -1.329296 1 Xe dzz 4 0.762148 1 Xe s
8798
28 0.704120 1 Xe dxx 31 0.704120 1 Xe dyy
8799
33 0.704120 1 Xe dzz 3 -0.386473 1 Xe s
8801
Vector 29 Occ=0.000000D+00 E= 3.040505D-01
8802
MO Center= 4.6D-14, -9.7D-14, -7.8D-15, r^2= 5.0D+00
8803
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8804
----- ------------ --------------- ----- ------------ ---------------
8805
20 1.206598 1 Xe py 17 -1.089269 1 Xe py
8806
19 -0.578730 1 Xe px 16 0.522455 1 Xe px
8807
14 -0.436527 1 Xe py 13 0.209375 1 Xe px
8808
11 -0.185568 1 Xe py
8810
Vector 30 Occ=0.000000D+00 E= 3.040505D-01
8811
MO Center= 1.1D-13, 5.3D-14, -2.0D-14, r^2= 5.0D+00
8812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8813
----- ------------ --------------- ----- ------------ ---------------
8814
19 1.188120 1 Xe px 16 -1.072588 1 Xe px
8815
20 0.584261 1 Xe py 17 -0.527448 1 Xe py
8816
13 -0.429842 1 Xe px 14 -0.211376 1 Xe py
8817
21 -0.211148 1 Xe pz 18 0.190616 1 Xe pz
8818
10 -0.182726 1 Xe px
8820
Vector 31 Occ=0.000000D+00 E= 3.040505D-01
8821
MO Center= -7.4D-15, 1.6D-16, -5.4D-14, r^2= 5.0D+00
8822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8823
----- ------------ --------------- ----- ------------ ---------------
8824
21 1.321448 1 Xe pz 18 -1.192951 1 Xe pz
8825
15 -0.478078 1 Xe pz 19 0.225867 1 Xe px
8826
12 -0.203231 1 Xe pz 16 -0.203904 1 Xe px
8828
Vector 32 Occ=0.000000D+00 E= 4.332283D-01
8829
MO Center= 9.2D-15, -3.7D-14, 7.1D-15, r^2= 1.9D+00
8830
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8831
----- ------------ --------------- ----- ------------ ---------------
8832
35 1.610625 1 Xe dxy 29 0.545287 1 Xe dxy
8833
36 -0.475498 1 Xe dxz 37 -0.369259 1 Xe dyy
8834
34 0.312687 1 Xe dxx 23 -0.192850 1 Xe dxy
8835
30 -0.160983 1 Xe dxz
8837
Vector 33 Occ=0.000000D+00 E= 4.332283D-01
8838
MO Center= 4.0D-15, -2.6D-15, -6.1D-15, r^2= 1.9D+00
8839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8840
----- ------------ --------------- ----- ------------ ---------------
8841
36 1.687155 1 Xe dxz 30 0.571197 1 Xe dxz
8842
38 -0.522812 1 Xe dyz 35 0.386033 1 Xe dxy
8843
24 -0.202013 1 Xe dxz 32 -0.177001 1 Xe dyz
8845
Vector 34 Occ=0.000000D+00 E= 4.332283D-01
8846
MO Center= -9.3D-16, -5.4D-16, 4.5D-15, r^2= 1.9D+00
8847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8848
----- ------------ --------------- ----- ------------ ---------------
8849
38 1.681611 1 Xe dyz 32 0.569320 1 Xe dyz
8850
36 0.457633 1 Xe dxz 34 0.293015 1 Xe dxx
8851
26 -0.201350 1 Xe dyz 37 -0.190572 1 Xe dyy
8852
30 0.154934 1 Xe dxz
8854
Vector 35 Occ=0.000000D+00 E= 4.332283D-01
8855
MO Center= -1.0D-14, -5.0D-15, 3.0D-16, r^2= 1.9D+00
8856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8857
----- ------------ --------------- ----- ------------ ---------------
8858
37 0.931691 1 Xe dyy 35 0.728411 1 Xe dxy
8859
34 -0.581849 1 Xe dxx 39 -0.349842 1 Xe dzz
8860
38 0.323898 1 Xe dyz 31 0.315430 1 Xe dyy
8861
29 0.246608 1 Xe dxy 28 -0.196989 1 Xe dxx
8863
Vector 36 Occ=0.000000D+00 E= 4.332283D-01
8864
MO Center= -3.6D-15, 7.8D-16, -5.9D-15, r^2= 1.9D+00
8865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8866
----- ------------ --------------- ----- ------------ ---------------
8867
39 0.982547 1 Xe dzz 34 -0.755455 1 Xe dxx
8868
33 0.332647 1 Xe dzz 38 0.297999 1 Xe dyz
8869
28 -0.255764 1 Xe dxx 37 -0.227092 1 Xe dyy
8870
35 0.169904 1 Xe dxy
8872
Vector 37 Occ=0.000000D+00 E= 1.353775D+00
8873
MO Center= 9.6D-16, -4.6D-16, -3.1D-16, r^2= 2.7D+00
8874
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
8875
----- ------------ --------------- ----- ------------ ---------------
8876
6 5.715139 1 Xe s 34 -2.750435 1 Xe dxx
8877
37 -2.750435 1 Xe dyy 39 -2.750435 1 Xe dzz
8878
28 1.664443 1 Xe dxx 31 1.664443 1 Xe dyy
8879
33 1.664443 1 Xe dzz 4 1.560346 1 Xe s
8883
Task times cpu: 20.8s wall: 20.8s
8890
xc_inp: hfexch multiplicative factor not found.
8896
int_init: cando_txs set to always be F
8897
Caching 1-el integrals
8901
SCF calculation type: DFT
8902
Wavefunction type: closed shell.
8904
No. of electrons : 54
8905
Alpha electrons : 27
8908
Spin multiplicity: 1
8909
Use of symmetry is: off; symmetry adaption is: off
8910
Maximum number of iterations: 30
8911
AO basis - number of functions: 39
8912
number of shells: 14
8913
Convergence on energy requested: 1.00D-06
8914
Convergence on density requested: 1.00D-05
8915
Convergence on gradient requested: 5.00D-04
8919
Hartree-Fock (Exact) Exchange 1.000
8920
Perdew 1991 LDA Correlation Functional 1.000 local
8924
Grid used for XC integration: medium
8925
Radial quadrature: Mura-Knowles
8926
Angular quadrature: Lebedev.
8927
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
8928
--- ---------- --------- --------- ---------
8931
Number of quadrature shells: 123
8932
Spatial weights used: Erf1
8934
Convergence Information
8935
-----------------------
8936
Convergence aids based upon iterative change in
8937
total energy or number of iterations.
8938
Levelshifting, if invoked, occurs when the
8939
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
8940
DIIS, if invoked, will attempt to extrapolate
8941
using up to (NFOCK): 10 stored Fock matrices.
8943
Damping( 0%) Levelshifting(0.5) DIIS
8944
--------------- ------------------- ---------------
8945
dE on: start ASAP start
8946
dE off: 2 iters 30 iters 30 iters
8949
Screening Tolerance Information
8950
-------------------------------
8951
Density screening/tol_rho: 1.00D-10
8952
AO Gaussian exp screening on grid/accAOfunc: 14
8953
CD Gaussian exp screening on grid/accCDfunc: 20
8954
XC Gaussian exp screening on grid/accXCfunc: 20
8955
Schwarz screening/accCoul: 1.00D-08
8958
Superposition of Atomic Density Guess
8959
-------------------------------------
8961
Sum of atomic energies: -7231.25406038
8963
Non-variational initial energy
8964
------------------------------
8966
Total energy = -7231.254059
8967
1-e energy = -9930.471514
8968
2-e energy = 2699.217456
8972
Time after variat. SCF: 842.2
8973
Time prior to 1st pass: 842.2
8975
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
8976
Record size in doubles = 12289 No. of grid_pts per rec = 3070
8977
Max. records in memory = 27 Max. recs in file = 56104
8980
Memory utilization after 1st SCF pass:
8981
Heap Space remaining (MW): 12.77 12774765
8982
Stack Space remaining (MW): 13.11 13106904
8984
convergence iter energy DeltaE RMS-Dens Diis-err time
8985
---------------- ----- ----------------- --------- --------- --------- ------
8986
d= 0,ls=0.0,diis 1 -7236.4407814590 -7.24D+03 5.72D-03 1.00D-02 845.7
8988
d= 0,ls=0.0,diis 2 -7236.4419047358 -1.12D-03 8.64D-04 5.17D-04 849.2
8989
d= 0,ls=0.0,diis 3 -7236.4419403517 -3.56D-05 1.34D-04 2.71D-06 852.7
8990
d= 0,ls=0.0,diis 4 -7236.4419407040 -3.52D-07 2.38D-05 6.62D-08 856.2
8991
d= 0,ls=0.0,diis 5 -7236.4419407132 -9.19D-09 6.40D-07 1.03D-10 859.7
8994
Total DFT energy = -7236.441940713229
8995
One electron energy = -9932.479328223328
8996
Coulomb energy = 2880.143067990838
8997
Exchange-Corr. energy = -184.105680480738
8998
Nuclear repulsion energy = 0.000000000000
9000
Numeric. integr. density = 54.000000032164
9002
Total iterative time = 17.6s
9006
DFT Final Molecular Orbital Analysis
9007
------------------------------------
9009
Vector 17 Occ=2.000000D+00 E=-6.079007D+00
9010
MO Center= 4.1D-16, 2.0D-16, -2.2D-16, r^2= 1.9D-01
9011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9012
----- ------------ --------------- ----- ------------ ---------------
9013
13 1.087670 1 Xe px 10 0.665970 1 Xe px
9014
15 -0.444766 1 Xe pz 12 -0.272326 1 Xe pz
9015
7 -0.194949 1 Xe px 14 -0.194374 1 Xe py
9017
Vector 18 Occ=2.000000D+00 E=-6.079007D+00
9018
MO Center= 7.9D-16, -2.6D-16, 3.7D-16, r^2= 1.9D-01
9019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9020
----- ------------ --------------- ----- ------------ ---------------
9021
14 1.171491 1 Xe py 11 0.717293 1 Xe py
9022
8 -0.209972 1 Xe py 15 -0.159590 1 Xe pz
9024
Vector 19 Occ=2.000000D+00 E=-2.843435D+00
9025
MO Center= -4.9D-17, -7.2D-17, 1.5D-16, r^2= 2.5D-01
9026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9027
----- ------------ --------------- ----- ------------ ---------------
9028
30 1.730658 1 Xe dxz 24 -0.688184 1 Xe dxz
9029
32 0.620655 1 Xe dyz 29 -0.331423 1 Xe dxy
9030
26 -0.246799 1 Xe dyz
9032
Vector 20 Occ=2.000000D+00 E=-2.843435D+00
9033
MO Center= -6.9D-16, -6.0D-16, -2.6D-16, r^2= 2.5D-01
9034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9035
----- ------------ --------------- ----- ------------ ---------------
9036
29 1.778364 1 Xe dxy 23 -0.707154 1 Xe dxy
9037
32 0.554592 1 Xe dyz 26 -0.220530 1 Xe dyz
9039
Vector 21 Occ=2.000000D+00 E=-2.843435D+00
9040
MO Center= 7.5D-17, -6.1D-17, 2.1D-16, r^2= 2.5D-01
9041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9042
----- ------------ --------------- ----- ------------ ---------------
9043
32 1.672639 1 Xe dyz 30 -0.689231 1 Xe dxz
9044
26 -0.665113 1 Xe dyz 29 -0.466623 1 Xe dxy
9045
24 0.274068 1 Xe dxz 23 0.185549 1 Xe dxy
9047
Vector 22 Occ=2.000000D+00 E=-2.843435D+00
9048
MO Center= -8.7D-17, 8.1D-17, -8.4D-18, r^2= 2.5D-01
9049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9050
----- ------------ --------------- ----- ------------ ---------------
9051
28 0.989089 1 Xe dxx 31 -0.867156 1 Xe dyy
9052
22 -0.393304 1 Xe dxx 25 0.344818 1 Xe dyy
9054
Vector 23 Occ=2.000000D+00 E=-2.843435D+00
9055
MO Center= 1.5D-16, -2.2D-16, -8.9D-17, r^2= 2.5D-01
9056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9057
----- ------------ --------------- ----- ------------ ---------------
9058
33 1.071687 1 Xe dzz 31 -0.641435 1 Xe dyy
9059
28 -0.430253 1 Xe dxx 27 -0.426149 1 Xe dzz
9060
25 0.255062 1 Xe dyy 22 0.171087 1 Xe dxx
9062
Vector 24 Occ=2.000000D+00 E=-9.962630D-01
9063
MO Center= -1.3D-15, 4.3D-15, 2.0D-15, r^2= 1.2D+00
9064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9065
----- ------------ --------------- ----- ------------ ---------------
9066
5 0.696636 1 Xe s 4 0.522423 1 Xe s
9067
6 -0.473919 1 Xe s 3 -0.275049 1 Xe s
9069
Vector 25 Occ=2.000000D+00 E=-5.048003D-01
9070
MO Center= 4.0D-15, -3.5D-15, -7.6D-16, r^2= 1.7D+00
9071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9072
----- ------------ --------------- ----- ------------ ---------------
9073
16 0.918018 1 Xe px 13 0.542566 1 Xe px
9074
10 0.243386 1 Xe px 18 -0.229805 1 Xe pz
9077
Vector 26 Occ=2.000000D+00 E=-5.048003D-01
9078
MO Center= -1.5D-15, -8.7D-16, 4.1D-16, r^2= 1.7D+00
9079
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9080
----- ------------ --------------- ----- ------------ ---------------
9081
17 0.939285 1 Xe py 14 0.555135 1 Xe py
9082
11 0.249024 1 Xe py 20 0.225841 1 Xe py
9084
Vector 27 Occ=2.000000D+00 E=-5.048003D-01
9085
MO Center= 1.7D-16, 1.2D-15, -3.0D-15, r^2= 1.7D+00
9086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9087
----- ------------ --------------- ----- ------------ ---------------
9088
18 0.917120 1 Xe pz 15 0.542035 1 Xe pz
9089
12 0.243148 1 Xe pz 21 0.220511 1 Xe pz
9092
Vector 28 Occ=0.000000D+00 E= 2.624926D-01
9093
MO Center= -5.7D-13, -3.7D-14, 1.3D-13, r^2= 4.3D+00
9094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9095
----- ------------ --------------- ----- ------------ ---------------
9096
6 5.155288 1 Xe s 5 1.709554 1 Xe s
9097
34 -1.329426 1 Xe dxx 37 -1.329426 1 Xe dyy
9098
39 -1.329426 1 Xe dzz 4 0.762231 1 Xe s
9099
28 0.704178 1 Xe dxx 31 0.704178 1 Xe dyy
9100
33 0.704178 1 Xe dzz 3 -0.386488 1 Xe s
9102
Vector 29 Occ=0.000000D+00 E= 3.040304D-01
9103
MO Center= 5.4D-14, -1.3D-13, 5.1D-14, r^2= 5.0D+00
9104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9105
----- ------------ --------------- ----- ------------ ---------------
9106
20 1.154020 1 Xe py 17 -1.041953 1 Xe py
9107
19 -0.546011 1 Xe px 16 0.492988 1 Xe px
9108
14 -0.417589 1 Xe py 21 -0.409378 1 Xe pz
9109
18 0.369624 1 Xe pz 13 0.197577 1 Xe px
9110
11 -0.177519 1 Xe py
9112
Vector 30 Occ=0.000000D+00 E= 3.040304D-01
9113
MO Center= 2.2D-13, 1.6D-13, 1.7D-13, r^2= 5.0D+00
9114
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9115
----- ------------ --------------- ----- ------------ ---------------
9116
21 0.843829 1 Xe pz 19 0.793711 1 Xe px
9117
18 -0.761884 1 Xe pz 16 -0.716634 1 Xe px
9118
20 0.674876 1 Xe py 17 -0.609338 1 Xe py
9119
15 -0.305345 1 Xe pz 13 -0.287209 1 Xe px
9120
14 -0.244208 1 Xe py
9122
Vector 31 Occ=0.000000D+00 E= 3.040304D-01
9123
MO Center= 3.4D-13, 6.8D-14, -3.4D-13, r^2= 5.0D+00
9124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9125
----- ------------ --------------- ----- ------------ ---------------
9126
21 -0.958042 1 Xe pz 19 0.932404 1 Xe px
9127
18 0.865006 1 Xe pz 16 -0.841857 1 Xe px
9128
15 0.346673 1 Xe pz 13 -0.337396 1 Xe px
9130
Vector 32 Occ=0.000000D+00 E= 4.332719D-01
9131
MO Center= -3.5D-14, -6.8D-14, -9.5D-15, r^2= 1.9D+00
9132
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9133
----- ------------ --------------- ----- ------------ ---------------
9134
35 1.740854 1 Xe dxy 29 0.589385 1 Xe dxy
9135
36 0.370571 1 Xe dxz 38 -0.359766 1 Xe dyz
9136
23 -0.208446 1 Xe dxy
9138
Vector 33 Occ=0.000000D+00 E= 4.332719D-01
9139
MO Center= -2.4D-15, 5.3D-15, 7.8D-15, r^2= 1.9D+00
9140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9141
----- ------------ --------------- ----- ------------ ---------------
9142
38 1.151583 1 Xe dyz 36 0.938625 1 Xe dxz
9143
34 -0.557117 1 Xe dxx 37 0.478354 1 Xe dyy
9144
32 0.389881 1 Xe dyz 30 0.317782 1 Xe dxz
9145
28 -0.188618 1 Xe dxx 31 0.161952 1 Xe dyy
9147
Vector 34 Occ=0.000000D+00 E= 4.332719D-01
9148
MO Center= -5.9D-15, 5.5D-15, 5.7D-16, r^2= 1.9D+00
9149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9150
----- ------------ --------------- ----- ------------ ---------------
9151
36 1.453550 1 Xe dxz 38 -0.934308 1 Xe dyz
9152
35 -0.512460 1 Xe dxy 30 0.492115 1 Xe dxz
9153
32 -0.316320 1 Xe dyz 24 -0.174045 1 Xe dxz
9154
29 -0.173499 1 Xe dxy
9156
Vector 35 Occ=0.000000D+00 E= 4.332719D-01
9157
MO Center= -5.6D-15, -3.7D-15, -1.2D-15, r^2= 1.9D+00
9158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9159
----- ------------ --------------- ----- ------------ ---------------
9160
38 0.938091 1 Xe dyz 37 -0.832452 1 Xe dyy
9161
34 0.627766 1 Xe dxx 36 0.402797 1 Xe dxz
9162
32 0.317601 1 Xe dyz 31 -0.281836 1 Xe dyy
9163
28 0.212537 1 Xe dxx 39 0.204686 1 Xe dzz
9165
Vector 36 Occ=0.000000D+00 E= 4.332719D-01
9166
MO Center= -5.2D-15, -9.4D-16, -7.0D-15, r^2= 1.9D+00
9167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9168
----- ------------ --------------- ----- ------------ ---------------
9169
39 1.025547 1 Xe dzz 34 -0.614878 1 Xe dxx
9170
37 -0.410670 1 Xe dyy 33 0.347210 1 Xe dzz
9171
38 -0.309773 1 Xe dyz 28 -0.208174 1 Xe dxx
9173
Vector 37 Occ=0.000000D+00 E= 1.353817D+00
9174
MO Center= 4.2D-15, 1.1D-15, -5.5D-16, r^2= 2.7D+00
9175
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9176
----- ------------ --------------- ----- ------------ ---------------
9177
6 5.714951 1 Xe s 34 -2.750405 1 Xe dxx
9178
37 -2.750405 1 Xe dyy 39 -2.750405 1 Xe dzz
9179
28 1.664533 1 Xe dxx 31 1.664533 1 Xe dyy
9180
33 1.664533 1 Xe dzz 4 1.560523 1 Xe s
9184
Task times cpu: 20.8s wall: 20.8s
9191
xc_inp: hfexch multiplicative factor not found.
9197
int_init: cando_txs set to always be F
9198
Caching 1-el integrals
9202
SCF calculation type: DFT
9203
Wavefunction type: closed shell.
9205
No. of electrons : 54
9206
Alpha electrons : 27
9209
Spin multiplicity: 1
9210
Use of symmetry is: off; symmetry adaption is: off
9211
Maximum number of iterations: 30
9212
AO basis - number of functions: 39
9213
number of shells: 14
9214
Convergence on energy requested: 1.00D-06
9215
Convergence on density requested: 1.00D-05
9216
Convergence on gradient requested: 5.00D-04
9220
Hartree-Fock (Exact) Exchange 1.000
9221
Lee-Yang-Parr Correlation Functional 1.000
9225
Grid used for XC integration: medium
9226
Radial quadrature: Mura-Knowles
9227
Angular quadrature: Lebedev.
9228
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9229
--- ---------- --------- --------- ---------
9232
Number of quadrature shells: 123
9233
Spatial weights used: Erf1
9235
Convergence Information
9236
-----------------------
9237
Convergence aids based upon iterative change in
9238
total energy or number of iterations.
9239
Levelshifting, if invoked, occurs when the
9240
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9241
DIIS, if invoked, will attempt to extrapolate
9242
using up to (NFOCK): 10 stored Fock matrices.
9244
Damping( 0%) Levelshifting(0.5) DIIS
9245
--------------- ------------------- ---------------
9246
dE on: start ASAP start
9247
dE off: 2 iters 30 iters 30 iters
9250
Screening Tolerance Information
9251
-------------------------------
9252
Density screening/tol_rho: 1.00D-10
9253
AO Gaussian exp screening on grid/accAOfunc: 14
9254
CD Gaussian exp screening on grid/accCDfunc: 20
9255
XC Gaussian exp screening on grid/accXCfunc: 20
9256
Schwarz screening/accCoul: 1.00D-08
9259
Superposition of Atomic Density Guess
9260
-------------------------------------
9262
Sum of atomic energies: -7231.25406038
9264
Non-variational initial energy
9265
------------------------------
9267
Total energy = -7231.254059
9268
1-e energy = -9930.471514
9269
2-e energy = 2699.217456
9273
Time after variat. SCF: 862.9
9274
Time prior to 1st pass: 862.9
9276
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9277
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9278
Max. records in memory = 27 Max. recs in file = 56104
9281
Memory utilization after 1st SCF pass:
9282
Heap Space remaining (MW): 12.77 12774765
9283
Stack Space remaining (MW): 13.11 13106904
9285
convergence iter energy DeltaE RMS-Dens Diis-err time
9286
---------------- ----- ----------------- --------- --------- --------- ------
9287
d= 0,ls=0.0,diis 1 -7234.0095276505 -7.23D+03 3.18D-03 3.42D-03 867.7
9289
d= 0,ls=0.0,diis 2 -7234.0099373442 -4.10D-04 5.29D-04 1.84D-04 872.5
9290
d= 0,ls=0.0,diis 3 -7234.0099510497 -1.37D-05 8.09D-05 7.99D-07 877.3
9291
d= 0,ls=0.0,diis 4 -7234.0099511360 -8.62D-08 1.12D-05 2.19D-08 882.2
9292
d= 0,ls=0.0,diis 5 -7234.0099511379 -1.97D-09 1.82D-06 6.14D-10 887.0
9295
Total DFT energy = -7234.009951137937
9296
One electron energy = -9931.776094041938
9297
Coulomb energy = 2879.416967980389
9298
Exchange-Corr. energy = -181.650825076389
9299
Nuclear repulsion energy = 0.000000000000
9301
Numeric. integr. density = 54.000000034284
9303
Total iterative time = 24.1s
9307
DFT Final Molecular Orbital Analysis
9308
------------------------------------
9310
Vector 17 Occ=2.000000D+00 E=-6.053427D+00
9311
MO Center= -1.5D-16, 3.4D-17, 8.2D-17, r^2= 1.9D-01
9312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9313
----- ------------ --------------- ----- ------------ ---------------
9314
14 1.099443 1 Xe py 11 0.673436 1 Xe py
9315
13 -0.357284 1 Xe px 15 0.284805 1 Xe pz
9316
10 -0.218845 1 Xe px 8 -0.197176 1 Xe py
9319
Vector 18 Occ=2.000000D+00 E=-6.053427D+00
9320
MO Center= 3.9D-16, 2.3D-17, -3.1D-16, r^2= 1.9D-01
9321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9322
----- ------------ --------------- ----- ------------ ---------------
9323
15 1.152399 1 Xe pz 12 0.705873 1 Xe pz
9324
14 -0.240833 1 Xe py 9 -0.206673 1 Xe pz
9327
Vector 19 Occ=2.000000D+00 E=-2.820028D+00
9328
MO Center= -1.9D-17, -5.3D-17, -1.7D-16, r^2= 2.5D-01
9329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9330
----- ------------ --------------- ----- ------------ ---------------
9331
32 1.784301 1 Xe dyz 26 -0.709859 1 Xe dyz
9332
30 0.551545 1 Xe dxz 24 -0.219424 1 Xe dxz
9334
Vector 20 Occ=2.000000D+00 E=-2.820028D+00
9335
MO Center= 2.7D-16, -8.6D-17, 7.0D-17, r^2= 2.5D-01
9336
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9337
----- ------------ --------------- ----- ------------ ---------------
9338
30 1.783410 1 Xe dxz 24 -0.709505 1 Xe dxz
9339
32 -0.549954 1 Xe dyz 26 0.218791 1 Xe dyz
9341
Vector 21 Occ=2.000000D+00 E=-2.820028D+00
9342
MO Center= -1.9D-16, 3.7D-16, 1.2D-17, r^2= 2.5D-01
9343
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9344
----- ------------ --------------- ----- ------------ ---------------
9345
29 1.866250 1 Xe dxy 23 -0.742461 1 Xe dxy
9347
Vector 22 Occ=2.000000D+00 E=-2.820028D+00
9348
MO Center= -2.1D-16, 2.7D-16, 1.5D-18, r^2= 2.5D-01
9349
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9350
----- ------------ --------------- ----- ------------ ---------------
9351
31 -0.971098 1 Xe dyy 28 0.890994 1 Xe dxx
9352
25 0.386338 1 Xe dyy 22 -0.354470 1 Xe dxx
9354
Vector 23 Occ=2.000000D+00 E=-2.820028D+00
9355
MO Center= 5.0D-17, -6.5D-17, 2.2D-16, r^2= 2.5D-01
9356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9357
----- ------------ --------------- ----- ------------ ---------------
9358
33 1.075178 1 Xe dzz 28 -0.606419 1 Xe dxx
9359
31 -0.468759 1 Xe dyy 27 -0.427744 1 Xe dzz
9360
22 0.241255 1 Xe dxx 25 0.186489 1 Xe dyy
9362
Vector 24 Occ=2.000000D+00 E=-9.788537D-01
9363
MO Center= 2.5D-16, -2.9D-15, -4.9D-15, r^2= 1.2D+00
9364
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9365
----- ------------ --------------- ----- ------------ ---------------
9366
5 0.696100 1 Xe s 4 0.517053 1 Xe s
9367
6 -0.489028 1 Xe s 3 -0.274841 1 Xe s
9369
Vector 25 Occ=2.000000D+00 E=-4.877368D-01
9370
MO Center= 4.5D-15, 7.3D-15, 3.6D-15, r^2= 1.7D+00
9371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9372
----- ------------ --------------- ----- ------------ ---------------
9373
18 0.727108 1 Xe pz 17 0.501506 1 Xe py
9374
15 0.431172 1 Xe pz 16 0.331009 1 Xe px
9375
14 0.297391 1 Xe py 13 0.196287 1 Xe px
9376
12 0.193579 1 Xe pz 21 0.181776 1 Xe pz
9378
Vector 26 Occ=2.000000D+00 E=-4.877368D-01
9379
MO Center= 1.6D-16, 4.3D-15, 2.2D-16, r^2= 1.7D+00
9380
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9381
----- ------------ --------------- ----- ------------ ---------------
9382
18 0.591545 1 Xe pz 16 -0.532639 1 Xe px
9383
17 -0.506094 1 Xe py 15 0.350784 1 Xe pz
9384
13 -0.315853 1 Xe px 14 -0.300112 1 Xe py
9387
Vector 27 Occ=2.000000D+00 E=-4.877368D-01
9388
MO Center= 9.6D-15, -1.3D-14, -1.4D-15, r^2= 1.7D+00
9389
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9390
----- ------------ --------------- ----- ------------ ---------------
9391
16 0.704621 1 Xe px 17 -0.618160 1 Xe py
9392
13 0.417837 1 Xe px 14 -0.366566 1 Xe py
9393
10 0.187592 1 Xe px 19 0.176154 1 Xe px
9394
11 -0.164573 1 Xe py 20 -0.154539 1 Xe py
9396
Vector 28 Occ=0.000000D+00 E= 2.711777D-01
9397
MO Center= 3.2D-15, -4.5D-14, -8.7D-14, r^2= 4.3D+00
9398
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9399
----- ------------ --------------- ----- ------------ ---------------
9400
6 5.177156 1 Xe s 5 1.703418 1 Xe s
9401
34 -1.340537 1 Xe dxx 37 -1.340537 1 Xe dyy
9402
39 -1.340537 1 Xe dzz 4 0.772942 1 Xe s
9403
28 0.712423 1 Xe dxx 31 0.712423 1 Xe dyy
9404
33 0.712423 1 Xe dzz 3 -0.387013 1 Xe s
9406
Vector 29 Occ=0.000000D+00 E= 3.125746D-01
9407
MO Center= -2.6D-14, 9.4D-16, 1.0D-15, r^2= 5.0D+00
9408
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9409
----- ------------ --------------- ----- ------------ ---------------
9410
19 1.322988 1 Xe px 16 -1.200826 1 Xe px
9411
13 -0.482652 1 Xe px 10 -0.205366 1 Xe px
9412
21 -0.173068 1 Xe pz 18 0.157087 1 Xe pz
9414
Vector 30 Occ=0.000000D+00 E= 3.125746D-01
9415
MO Center= -6.4D-15, -2.5D-14, 3.2D-14, r^2= 5.0D+00
9416
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9417
----- ------------ --------------- ----- ------------ ---------------
9418
21 1.053070 1 Xe pz 18 -0.955832 1 Xe pz
9419
20 -0.825186 1 Xe py 17 0.748990 1 Xe py
9420
15 -0.384181 1 Xe pz 14 0.301044 1 Xe py
9421
12 -0.163467 1 Xe pz
9423
Vector 31 Occ=0.000000D+00 E= 3.125746D-01
9424
MO Center= 3.7D-14, 6.8D-14, 4.9D-14, r^2= 5.0D+00
9425
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9426
----- ------------ --------------- ----- ------------ ---------------
9427
20 1.048484 1 Xe py 17 -0.951669 1 Xe py
9428
21 0.809406 1 Xe pz 18 -0.734668 1 Xe pz
9429
14 -0.382508 1 Xe py 15 -0.295288 1 Xe pz
9430
19 0.198971 1 Xe px 16 -0.180598 1 Xe px
9431
11 -0.162755 1 Xe py
9433
Vector 32 Occ=0.000000D+00 E= 4.509099D-01
9434
MO Center= -1.4D-15, -4.2D-15, -5.1D-15, r^2= 1.9D+00
9435
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9436
----- ------------ --------------- ----- ------------ ---------------
9437
38 1.742382 1 Xe dyz 32 0.591201 1 Xe dyz
9438
35 0.459250 1 Xe dxy 26 -0.209225 1 Xe dyz
9439
36 0.207345 1 Xe dxz 29 0.155827 1 Xe dxy
9441
Vector 33 Occ=0.000000D+00 E= 4.509099D-01
9442
MO Center= 1.1D-14, 2.8D-15, 5.8D-16, r^2= 1.9D+00
9443
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9444
----- ------------ --------------- ----- ------------ ---------------
9445
37 0.997763 1 Xe dyy 34 -0.754884 1 Xe dxx
9446
31 0.338547 1 Xe dyy 28 -0.256137 1 Xe dxx
9447
39 -0.242879 1 Xe dzz 36 -0.204804 1 Xe dxz
9449
Vector 34 Occ=0.000000D+00 E= 4.509099D-01
9450
MO Center= -2.5D-14, 4.0D-15, 8.5D-15, r^2= 1.9D+00
9451
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9452
----- ------------ --------------- ----- ------------ ---------------
9453
35 1.706717 1 Xe dxy 29 0.579100 1 Xe dxy
9454
36 -0.484014 1 Xe dxz 38 -0.390322 1 Xe dyz
9455
23 -0.204943 1 Xe dxy 30 -0.164229 1 Xe dxz
9457
Vector 35 Occ=0.000000D+00 E= 4.509099D-01
9458
MO Center= -9.8D-16, 3.5D-17, 1.1D-15, r^2= 1.9D+00
9459
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9460
----- ------------ --------------- ----- ------------ ---------------
9461
39 1.007886 1 Xe dzz 34 -0.692992 1 Xe dxx
9462
33 0.341982 1 Xe dzz 36 -0.324588 1 Xe dxz
9463
37 -0.314894 1 Xe dyy 28 -0.235137 1 Xe dxx
9465
Vector 36 Occ=0.000000D+00 E= 4.509099D-01
9466
MO Center= -6.2D-15, 6.6D-16, 1.6D-15, r^2= 1.9D+00
9467
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9468
----- ------------ --------------- ----- ------------ ---------------
9469
36 1.697017 1 Xe dxz 30 0.575808 1 Xe dxz
9470
35 0.404557 1 Xe dxy 38 -0.332866 1 Xe dyz
9471
34 -0.219449 1 Xe dxx 24 -0.203778 1 Xe dxz
9473
Vector 37 Occ=0.000000D+00 E= 1.367264D+00
9474
MO Center= -1.6D-16, -4.0D-17, -1.4D-16, r^2= 2.7D+00
9475
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9476
----- ------------ --------------- ----- ------------ ---------------
9477
6 5.697777 1 Xe s 34 -2.747303 1 Xe dxx
9478
37 -2.747303 1 Xe dyy 39 -2.747303 1 Xe dzz
9479
28 1.668821 1 Xe dxx 31 1.668821 1 Xe dyy
9480
33 1.668821 1 Xe dzz 4 1.570523 1 Xe s
9484
Task times cpu: 27.3s wall: 27.3s
9491
xc_inp: hfexch multiplicative factor not found.
9492
pbe96 is a nonlocal functional; adding pw91lda local functional.
9498
int_init: cando_txs set to always be F
9499
Caching 1-el integrals
9503
SCF calculation type: DFT
9504
Wavefunction type: closed shell.
9506
No. of electrons : 54
9507
Alpha electrons : 27
9510
Spin multiplicity: 1
9511
Use of symmetry is: off; symmetry adaption is: off
9512
Maximum number of iterations: 30
9513
AO basis - number of functions: 39
9514
number of shells: 14
9515
Convergence on energy requested: 1.00D-06
9516
Convergence on density requested: 1.00D-05
9517
Convergence on gradient requested: 5.00D-04
9521
Hartree-Fock (Exact) Exchange 1.000
9522
Perdew 1991 LDA Correlation Functional 1.000 local
9523
PerdewBurkeErnz. Correlation Functional 1.000 non-local
9527
Grid used for XC integration: medium
9528
Radial quadrature: Mura-Knowles
9529
Angular quadrature: Lebedev.
9530
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9531
--- ---------- --------- --------- ---------
9534
Number of quadrature shells: 123
9535
Spatial weights used: Erf1
9537
Convergence Information
9538
-----------------------
9539
Convergence aids based upon iterative change in
9540
total energy or number of iterations.
9541
Levelshifting, if invoked, occurs when the
9542
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9543
DIIS, if invoked, will attempt to extrapolate
9544
using up to (NFOCK): 10 stored Fock matrices.
9546
Damping( 0%) Levelshifting(0.5) DIIS
9547
--------------- ------------------- ---------------
9548
dE on: start ASAP start
9549
dE off: 2 iters 30 iters 30 iters
9552
Screening Tolerance Information
9553
-------------------------------
9554
Density screening/tol_rho: 1.00D-10
9555
AO Gaussian exp screening on grid/accAOfunc: 14
9556
CD Gaussian exp screening on grid/accCDfunc: 20
9557
XC Gaussian exp screening on grid/accXCfunc: 20
9558
Schwarz screening/accCoul: 1.00D-08
9561
Superposition of Atomic Density Guess
9562
-------------------------------------
9564
Sum of atomic energies: -7231.25406038
9566
Non-variational initial energy
9567
------------------------------
9569
Total energy = -7231.254059
9570
1-e energy = -9930.471514
9571
2-e energy = 2699.217456
9575
Time after variat. SCF: 890.2
9576
Time prior to 1st pass: 890.2
9578
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9579
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9580
Max. records in memory = 27 Max. recs in file = 56104
9583
Memory utilization after 1st SCF pass:
9584
Heap Space remaining (MW): 12.77 12774765
9585
Stack Space remaining (MW): 13.11 13106904
9587
convergence iter energy DeltaE RMS-Dens Diis-err time
9588
---------------- ----- ----------------- --------- --------- --------- ------
9589
d= 0,ls=0.0,diis 1 -7234.1796158952 -7.23D+03 5.79D-03 8.27D-03 895.1
9591
d= 0,ls=0.0,diis 2 -7234.1808056741 -1.19D-03 8.92D-04 4.89D-04 899.9
9592
d= 0,ls=0.0,diis 3 -7234.1808389451 -3.33D-05 1.92D-04 5.65D-06 904.9
9593
d= 0,ls=0.0,diis 4 -7234.1808399170 -9.72D-07 3.32D-05 2.49D-07 909.8
9594
d= 0,ls=0.0,diis 5 -7234.1808399510 -3.41D-08 2.56D-06 2.97D-09 914.8
9597
Total DFT energy = -7234.180839951019
9598
One electron energy = -9932.360698482660
9599
Coulomb energy = 2880.019873851519
9600
Exchange-Corr. energy = -181.840015319879
9601
Nuclear repulsion energy = 0.000000000000
9603
Numeric. integr. density = 54.000000031642
9605
Total iterative time = 24.6s
9609
DFT Final Molecular Orbital Analysis
9610
------------------------------------
9612
Vector 17 Occ=2.000000D+00 E=-6.062265D+00
9613
MO Center= 6.9D-17, -1.3D-16, 3.6D-17, r^2= 1.9D-01
9614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9615
----- ------------ --------------- ----- ------------ ---------------
9616
13 0.822461 1 Xe px 15 0.721749 1 Xe pz
9617
10 0.503646 1 Xe px 14 0.470013 1 Xe py
9618
12 0.441973 1 Xe pz 11 0.287819 1 Xe py
9620
Vector 18 Occ=2.000000D+00 E=-6.062265D+00
9621
MO Center= -1.3D-16, 2.5D-16, -2.4D-16, r^2= 1.9D-01
9622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9623
----- ------------ --------------- ----- ------------ ---------------
9624
15 0.935471 1 Xe pz 12 0.572849 1 Xe pz
9625
13 -0.525783 1 Xe px 14 -0.516451 1 Xe py
9626
10 -0.321971 1 Xe px 11 -0.316256 1 Xe py
9629
Vector 19 Occ=2.000000D+00 E=-2.826374D+00
9630
MO Center= 2.8D-17, 1.5D-17, 6.3D-17, r^2= 2.5D-01
9631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9632
----- ------------ --------------- ----- ------------ ---------------
9633
32 1.764733 1 Xe dyz 26 -0.701964 1 Xe dyz
9634
30 0.584744 1 Xe dxz 24 -0.232596 1 Xe dxz
9635
29 -0.173881 1 Xe dxy
9637
Vector 20 Occ=2.000000D+00 E=-2.826374D+00
9638
MO Center= -7.6D-17, 1.2D-18, 1.5D-16, r^2= 2.5D-01
9639
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9640
----- ------------ --------------- ----- ------------ ---------------
9641
30 1.745503 1 Xe dxz 24 -0.694315 1 Xe dxz
9642
32 -0.605330 1 Xe dyz 29 -0.276041 1 Xe dxy
9643
26 0.240784 1 Xe dyz
9645
Vector 21 Occ=2.000000D+00 E=-2.826374D+00
9646
MO Center= 3.2D-17, 1.4D-16, 2.4D-17, r^2= 2.5D-01
9647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9648
----- ------------ --------------- ----- ------------ ---------------
9649
29 1.834119 1 Xe dxy 23 -0.729564 1 Xe dxy
9650
30 0.316252 1 Xe dxz
9652
Vector 22 Occ=2.000000D+00 E=-2.826374D+00
9653
MO Center= 1.9D-16, 4.8D-16, 8.6D-18, r^2= 2.5D-01
9654
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9655
----- ------------ --------------- ----- ------------ ---------------
9656
28 0.946662 1 Xe dxx 31 -0.915309 1 Xe dyy
9657
22 -0.376557 1 Xe dxx 25 0.364086 1 Xe dyy
9659
Vector 23 Occ=2.000000D+00 E=-2.826374D+00
9660
MO Center= -2.5D-16, 3.5D-16, 4.6D-17, r^2= 2.5D-01
9661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9662
----- ------------ --------------- ----- ------------ ---------------
9663
33 1.077535 1 Xe dzz 31 -0.566335 1 Xe dyy
9664
28 -0.511200 1 Xe dxx 27 -0.428615 1 Xe dzz
9665
25 0.225273 1 Xe dyy 22 0.203342 1 Xe dxx
9667
Vector 24 Occ=2.000000D+00 E=-9.859573D-01
9668
MO Center= 4.8D-15, -1.2D-14, -3.6D-15, r^2= 1.2D+00
9669
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9670
----- ------------ --------------- ----- ------------ ---------------
9671
5 0.693273 1 Xe s 4 0.518238 1 Xe s
9672
6 -0.462060 1 Xe s 3 -0.274486 1 Xe s
9674
Vector 25 Occ=2.000000D+00 E=-4.960764D-01
9675
MO Center= 2.6D-15, 5.9D-16, -7.6D-15, r^2= 1.7D+00
9676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9677
----- ------------ --------------- ----- ------------ ---------------
9678
17 0.692018 1 Xe py 16 0.650915 1 Xe px
9679
14 0.408903 1 Xe py 13 0.384616 1 Xe px
9680
11 0.183446 1 Xe py 10 0.172550 1 Xe px
9681
20 0.164736 1 Xe py 19 0.154951 1 Xe px
9683
Vector 26 Occ=2.000000D+00 E=-4.960764D-01
9684
MO Center= 3.2D-15, 3.8D-16, 1.5D-14, r^2= 1.7D+00
9685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9686
----- ------------ --------------- ----- ------------ ---------------
9687
18 0.929364 1 Xe pz 15 0.549147 1 Xe pz
9688
12 0.246364 1 Xe pz 21 0.221237 1 Xe pz
9689
16 -0.181008 1 Xe px
9691
Vector 27 Occ=2.000000D+00 E=-4.960764D-01
9692
MO Center= -8.8D-15, 8.8D-15, -4.6D-15, r^2= 1.7D+00
9693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9694
----- ------------ --------------- ----- ------------ ---------------
9695
16 0.670224 1 Xe px 17 -0.646215 1 Xe py
9696
13 0.396025 1 Xe px 14 -0.381838 1 Xe py
9697
18 0.197130 1 Xe pz 10 0.177669 1 Xe px
9698
11 -0.171304 1 Xe py 19 0.159548 1 Xe px
9699
20 -0.153832 1 Xe py
9701
Vector 28 Occ=0.000000D+00 E= 2.795488D-01
9702
MO Center= 7.1D-14, -1.8D-13, -5.2D-14, r^2= 4.3D+00
9703
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9704
----- ------------ --------------- ----- ------------ ---------------
9705
6 5.132993 1 Xe s 5 1.720355 1 Xe s
9706
34 -1.318408 1 Xe dxx 37 -1.318408 1 Xe dyy
9707
39 -1.318408 1 Xe dzz 4 0.745194 1 Xe s
9708
28 0.691818 1 Xe dxx 31 0.691818 1 Xe dyy
9709
33 0.691818 1 Xe dzz 3 -0.386840 1 Xe s
9711
Vector 29 Occ=0.000000D+00 E= 3.216221D-01
9712
MO Center= -6.8D-14, 9.0D-14, -5.7D-14, r^2= 5.0D+00
9713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9714
----- ------------ --------------- ----- ------------ ---------------
9715
21 -0.901771 1 Xe pz 20 0.883445 1 Xe py
9716
18 0.813118 1 Xe pz 17 -0.796593 1 Xe py
9717
19 -0.452401 1 Xe px 16 0.407926 1 Xe px
9718
15 0.325794 1 Xe pz 14 -0.319173 1 Xe py
9721
Vector 30 Occ=0.000000D+00 E= 3.216221D-01
9722
MO Center= -7.8D-14, 2.6D-15, 6.1D-14, r^2= 5.0D+00
9723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9724
----- ------------ --------------- ----- ------------ ---------------
9725
19 1.133535 1 Xe px 16 -1.022097 1 Xe px
9726
21 -0.703249 1 Xe pz 18 0.634113 1 Xe pz
9727
13 -0.409527 1 Xe px 15 0.254072 1 Xe pz
9728
10 -0.174103 1 Xe px
9730
Vector 31 Occ=0.000000D+00 E= 3.216221D-01
9731
MO Center= 1.6D-14, 5.9D-14, -2.0D-15, r^2= 5.0D+00
9732
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9733
----- ------------ --------------- ----- ------------ ---------------
9734
20 0.999494 1 Xe py 17 -0.901233 1 Xe py
9735
21 0.700415 1 Xe pz 18 -0.631558 1 Xe pz
9736
19 0.555664 1 Xe px 16 -0.501037 1 Xe px
9737
14 -0.361100 1 Xe py 15 -0.253048 1 Xe pz
9738
13 -0.200752 1 Xe px 11 -0.153515 1 Xe py
9740
Vector 32 Occ=0.000000D+00 E= 4.391864D-01
9741
MO Center= 3.0D-17, -1.4D-15, -1.0D-15, r^2= 1.9D+00
9742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9743
----- ------------ --------------- ----- ------------ ---------------
9744
36 1.180632 1 Xe dxz 38 1.001659 1 Xe dyz
9745
35 -0.810888 1 Xe dxy 30 0.400289 1 Xe dxz
9746
32 0.339609 1 Xe dyz 34 -0.279699 1 Xe dxx
9747
29 -0.274929 1 Xe dxy 39 0.201085 1 Xe dzz
9749
Vector 33 Occ=0.000000D+00 E= 4.391864D-01
9750
MO Center= -7.7D-15, -2.1D-15, 1.1D-14, r^2= 1.9D+00
9751
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9752
----- ------------ --------------- ----- ------------ ---------------
9753
36 1.255394 1 Xe dxz 38 -1.203003 1 Xe dyz
9754
30 0.425637 1 Xe dxz 32 -0.407874 1 Xe dyz
9755
35 0.293070 1 Xe dxy 37 0.229105 1 Xe dyy
9756
39 -0.211837 1 Xe dzz 24 -0.150598 1 Xe dxz
9758
Vector 34 Occ=0.000000D+00 E= 4.391864D-01
9759
MO Center= 7.5D-14, 2.8D-14, 4.4D-14, r^2= 1.9D+00
9760
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9761
----- ------------ --------------- ----- ------------ ---------------
9762
35 1.488609 1 Xe dxy 38 0.856426 1 Xe dyz
9763
29 0.504707 1 Xe dxy 36 0.457220 1 Xe dxz
9764
32 0.290368 1 Xe dyz 34 0.216758 1 Xe dxx
9765
23 -0.178575 1 Xe dxy 30 0.155019 1 Xe dxz
9767
Vector 35 Occ=0.000000D+00 E= 4.391864D-01
9768
MO Center= 3.7D-15, -1.8D-14, -1.0D-15, r^2= 1.9D+00
9769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9770
----- ------------ --------------- ----- ------------ ---------------
9771
37 1.011963 1 Xe dyy 39 -0.612441 1 Xe dzz
9772
34 -0.399521 1 Xe dxx 31 0.343102 1 Xe dyy
9773
36 -0.327528 1 Xe dxz 38 0.279782 1 Xe dyz
9774
33 -0.207646 1 Xe dzz
9776
Vector 36 Occ=0.000000D+00 E= 4.391864D-01
9777
MO Center= -1.3D-14, 2.6D-14, -1.5D-15, r^2= 1.9D+00
9778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9779
----- ------------ --------------- ----- ------------ ---------------
9780
34 0.903522 1 Xe dxx 39 -0.787657 1 Xe dzz
9781
35 -0.586265 1 Xe dxy 28 0.306336 1 Xe dxx
9782
33 -0.267052 1 Xe dzz 38 0.205343 1 Xe dyz
9783
29 -0.198771 1 Xe dxy
9785
Vector 37 Occ=0.000000D+00 E= 1.366454D+00
9786
MO Center= 2.2D-16, -4.5D-16, -2.0D-16, r^2= 2.7D+00
9787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9788
----- ------------ --------------- ----- ------------ ---------------
9789
6 5.735317 1 Xe s 34 -2.755967 1 Xe dxx
9790
37 -2.755967 1 Xe dyy 39 -2.755967 1 Xe dzz
9791
28 1.671249 1 Xe dxx 31 1.671249 1 Xe dyy
9792
33 1.671249 1 Xe dzz 4 1.568998 1 Xe s
9796
Task times cpu: 27.8s wall: 27.8s
9803
xc_inp: hfexch multiplicative factor not found.
9809
int_init: cando_txs set to always be F
9810
Caching 1-el integrals
9814
SCF calculation type: DFT
9815
Wavefunction type: closed shell.
9817
No. of electrons : 54
9818
Alpha electrons : 27
9821
Spin multiplicity: 1
9822
Use of symmetry is: off; symmetry adaption is: off
9823
Maximum number of iterations: 30
9824
AO basis - number of functions: 39
9825
number of shells: 14
9826
Convergence on energy requested: 1.00D-06
9827
Convergence on density requested: 1.00D-05
9828
Convergence on gradient requested: 5.00D-04
9832
Hartree-Fock (Exact) Exchange 1.000
9833
TPSS03 metaGGA Correlation Functional 1.000
9837
Grid used for XC integration: medium
9838
Radial quadrature: Mura-Knowles
9839
Angular quadrature: Lebedev.
9840
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
9841
--- ---------- --------- --------- ---------
9844
Number of quadrature shells: 123
9845
Spatial weights used: Erf1
9847
Convergence Information
9848
-----------------------
9849
Convergence aids based upon iterative change in
9850
total energy or number of iterations.
9851
Levelshifting, if invoked, occurs when the
9852
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
9853
DIIS, if invoked, will attempt to extrapolate
9854
using up to (NFOCK): 10 stored Fock matrices.
9856
Damping( 0%) Levelshifting(0.5) DIIS
9857
--------------- ------------------- ---------------
9858
dE on: start ASAP start
9859
dE off: 2 iters 30 iters 30 iters
9862
Screening Tolerance Information
9863
-------------------------------
9864
Density screening/tol_rho: 1.00D-10
9865
AO Gaussian exp screening on grid/accAOfunc: 14
9866
CD Gaussian exp screening on grid/accCDfunc: 20
9867
XC Gaussian exp screening on grid/accXCfunc: 20
9868
Schwarz screening/accCoul: 1.00D-08
9871
Superposition of Atomic Density Guess
9872
-------------------------------------
9874
Sum of atomic energies: -7231.25406038
9876
Non-variational initial energy
9877
------------------------------
9879
Total energy = -7231.254059
9880
1-e energy = -9930.471514
9881
2-e energy = 2699.217456
9885
Time after variat. SCF: 918.0
9886
Time prior to 1st pass: 918.0
9888
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
9889
Record size in doubles = 12289 No. of grid_pts per rec = 3070
9890
Max. records in memory = 27 Max. recs in file = 56104
9893
Memory utilization after 1st SCF pass:
9894
Heap Space remaining (MW): 12.77 12774765
9895
Stack Space remaining (MW): 13.11 13106904
9897
convergence iter energy DeltaE RMS-Dens Diis-err time
9898
---------------- ----- ----------------- --------- --------- --------- ------
9899
d= 0,ls=0.0,diis 1 -7234.1816821229 -7.23D+03 5.56D-03 8.18D-03 923.8
9901
d= 0,ls=0.0,diis 2 -7234.1828133720 -1.13D-03 8.66D-04 4.70D-04 929.5
9902
d= 0,ls=0.0,diis 3 -7234.1828452989 -3.19D-05 1.82D-04 5.24D-06 935.6
9903
d= 0,ls=0.0,diis 4 -7234.1828462029 -9.04D-07 3.17D-05 2.33D-07 941.4
9904
d= 0,ls=0.0,diis 5 -7234.1828462351 -3.22D-08 2.51D-06 2.83D-09 947.2
9907
Total DFT energy = -7234.182846235084
9908
One electron energy = -9932.334407926677
9909
Coulomb energy = 2879.992869965844
9910
Exchange-Corr. energy = -181.841308274252
9911
Nuclear repulsion energy = 0.000000000000
9913
Numeric. integr. density = 54.000000031777
9915
Total iterative time = 29.2s
9919
DFT Final Molecular Orbital Analysis
9920
------------------------------------
9922
Vector 17 Occ=2.000000D+00 E=-6.062534D+00
9923
MO Center= -4.1D-16, -1.3D-17, 1.6D-17, r^2= 1.9D-01
9924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9925
----- ------------ --------------- ----- ------------ ---------------
9926
13 1.155745 1 Xe px 10 0.707726 1 Xe px
9927
15 -0.263747 1 Xe pz 7 -0.207200 1 Xe px
9928
12 -0.161507 1 Xe pz
9930
Vector 18 Occ=2.000000D+00 E=-6.062534D+00
9931
MO Center= -2.2D-16, -1.9D-16, 2.8D-16, r^2= 1.9D-01
9932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9933
----- ------------ --------------- ----- ------------ ---------------
9934
15 1.160176 1 Xe pz 12 0.710439 1 Xe pz
9935
13 0.267474 1 Xe px 9 -0.207994 1 Xe pz
9938
Vector 19 Occ=2.000000D+00 E=-2.826701D+00
9939
MO Center= 4.0D-17, 4.6D-17, -2.7D-16, r^2= 2.5D-01
9940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9941
----- ------------ --------------- ----- ------------ ---------------
9942
32 1.656673 1 Xe dyz 30 0.856704 1 Xe dxz
9943
26 -0.658968 1 Xe dyz 24 -0.340768 1 Xe dxz
9945
Vector 20 Occ=2.000000D+00 E=-2.826701D+00
9946
MO Center= 2.0D-17, -3.3D-17, 1.1D-16, r^2= 2.5D-01
9947
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9948
----- ------------ --------------- ----- ------------ ---------------
9949
30 1.641608 1 Xe dxz 32 -0.844089 1 Xe dyz
9950
24 -0.652976 1 Xe dxz 26 0.335750 1 Xe dyz
9951
29 0.285419 1 Xe dxy
9953
Vector 21 Occ=2.000000D+00 E=-2.826701D+00
9954
MO Center= -4.2D-16, 2.0D-16, -5.1D-17, r^2= 2.5D-01
9955
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9956
----- ------------ --------------- ----- ------------ ---------------
9957
29 1.844097 1 Xe dxy 23 -0.733519 1 Xe dxy
9958
30 -0.243799 1 Xe dxz 32 0.151892 1 Xe dyz
9960
Vector 22 Occ=2.000000D+00 E=-2.826701D+00
9961
MO Center= 1.4D-16, -5.2D-17, -3.8D-17, r^2= 2.5D-01
9962
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9963
----- ------------ --------------- ----- ------------ ---------------
9964
31 1.033900 1 Xe dyy 28 -0.774658 1 Xe dxx
9965
25 -0.411250 1 Xe dyy 22 0.308133 1 Xe dxx
9966
33 -0.259242 1 Xe dzz
9968
Vector 23 Occ=2.000000D+00 E=-2.826701D+00
9969
MO Center= 3.2D-16, 9.2D-18, -9.1D-17, r^2= 2.5D-01
9970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9971
----- ------------ --------------- ----- ------------ ---------------
9972
33 1.046377 1 Xe dzz 28 -0.749081 1 Xe dxx
9973
27 -0.416213 1 Xe dzz 22 0.297959 1 Xe dxx
9974
31 -0.297296 1 Xe dyy
9976
Vector 24 Occ=2.000000D+00 E=-9.856844D-01
9977
MO Center= 6.2D-16, -1.1D-16, 3.1D-16, r^2= 1.2D+00
9978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9979
----- ------------ --------------- ----- ------------ ---------------
9980
5 0.693147 1 Xe s 4 0.517512 1 Xe s
9981
6 -0.465489 1 Xe s 3 -0.274389 1 Xe s
9983
Vector 25 Occ=2.000000D+00 E=-4.958021D-01
9984
MO Center= 4.5D-16, -6.6D-16, -2.1D-15, r^2= 1.7D+00
9985
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9986
----- ------------ --------------- ----- ------------ ---------------
9987
17 0.938818 1 Xe py 14 0.554797 1 Xe py
9988
11 0.248898 1 Xe py 20 0.224068 1 Xe py
9991
Vector 26 Occ=2.000000D+00 E=-4.958021D-01
9992
MO Center= -9.3D-16, 1.5D-15, -1.2D-15, r^2= 1.7D+00
9993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
9994
----- ------------ --------------- ----- ------------ ---------------
9995
16 0.949439 1 Xe px 13 0.561074 1 Xe px
9996
10 0.251714 1 Xe px 19 0.226603 1 Xe px
9998
Vector 27 Occ=2.000000D+00 E=-4.958021D-01
9999
MO Center= 8.8D-15, 3.0D-15, -3.0D-15, r^2= 1.7D+00
10000
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10001
----- ------------ --------------- ----- ------------ ---------------
10002
18 0.937267 1 Xe pz 15 0.553881 1 Xe pz
10003
12 0.248487 1 Xe pz 21 0.223698 1 Xe pz
10004
17 -0.152769 1 Xe py
10006
Vector 28 Occ=0.000000D+00 E= 2.798172D-01
10007
MO Center= 6.0D-15, 1.1D-15, 1.3D-14, r^2= 4.3D+00
10008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10009
----- ------------ --------------- ----- ------------ ---------------
10010
6 5.132091 1 Xe s 5 1.720084 1 Xe s
10011
34 -1.318144 1 Xe dxx 37 -1.318144 1 Xe dyy
10012
39 -1.318144 1 Xe dzz 4 0.747148 1 Xe s
10013
28 0.692601 1 Xe dxx 31 0.692601 1 Xe dyy
10014
33 0.692601 1 Xe dzz 3 -0.387040 1 Xe s
10016
Vector 29 Occ=0.000000D+00 E= 3.218555D-01
10017
MO Center= 2.6D-15, -5.6D-15, 5.5D-15, r^2= 5.0D+00
10018
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10019
----- ------------ --------------- ----- ------------ ---------------
10020
20 1.240510 1 Xe py 17 -1.118942 1 Xe py
10021
14 -0.448380 1 Xe py 21 0.373673 1 Xe pz
10022
19 0.345854 1 Xe px 18 -0.337054 1 Xe pz
10023
16 -0.311961 1 Xe px 11 -0.190621 1 Xe py
10025
Vector 30 Occ=0.000000D+00 E= 3.218555D-01
10026
MO Center= -1.4D-14, -1.8D-14, 3.6D-14, r^2= 5.0D+00
10027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10028
----- ------------ --------------- ----- ------------ ---------------
10029
19 1.122380 1 Xe px 16 -1.012388 1 Xe px
10030
21 -0.727732 1 Xe pz 18 0.656415 1 Xe pz
10031
13 -0.405682 1 Xe px 15 0.263037 1 Xe pz
10032
10 -0.172469 1 Xe px
10034
Vector 31 Occ=0.000000D+00 E= 3.218555D-01
10035
MO Center= 4.0D-14, 6.8D-15, -1.8D-15, r^2= 5.0D+00
10036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10037
----- ------------ --------------- ----- ------------ ---------------
10038
21 1.062491 1 Xe pz 18 -0.958368 1 Xe pz
10039
19 0.647116 1 Xe px 16 -0.583700 1 Xe px
10040
20 -0.500466 1 Xe py 17 0.451421 1 Xe py
10041
15 -0.384035 1 Xe pz 13 -0.233899 1 Xe px
10042
14 0.180892 1 Xe py 12 -0.163266 1 Xe pz
10044
Vector 32 Occ=0.000000D+00 E= 4.401693D-01
10045
MO Center= -3.8D-14, 1.9D-14, -5.1D-14, r^2= 1.9D+00
10046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10047
----- ------------ --------------- ----- ------------ ---------------
10048
36 1.547284 1 Xe dxz 35 -0.752855 1 Xe dxy
10049
38 0.539283 1 Xe dyz 30 0.524541 1 Xe dxz
10050
29 -0.255224 1 Xe dxy 24 -0.185587 1 Xe dxz
10051
32 0.182821 1 Xe dyz
10053
Vector 33 Occ=0.000000D+00 E= 4.401693D-01
10054
MO Center= -4.5D-15, 1.1D-15, 5.1D-15, r^2= 1.9D+00
10055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10056
----- ------------ --------------- ----- ------------ ---------------
10057
38 1.303452 1 Xe dyz 36 -0.902458 1 Xe dxz
10058
35 -0.856720 1 Xe dxy 32 0.441881 1 Xe dyz
10059
30 -0.305940 1 Xe dxz 29 -0.290435 1 Xe dxy
10060
26 -0.156341 1 Xe dyz
10062
Vector 34 Occ=0.000000D+00 E= 4.401693D-01
10063
MO Center= 8.3D-15, -4.9D-15, -6.4D-16, r^2= 1.9D+00
10064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10065
----- ------------ --------------- ----- ------------ ---------------
10066
35 1.195253 1 Xe dxy 38 1.078642 1 Xe dyz
10067
29 0.405200 1 Xe dxy 34 -0.405397 1 Xe dxx
10068
37 0.399173 1 Xe dyy 32 0.365668 1 Xe dyz
10069
36 0.254759 1 Xe dxz
10071
Vector 35 Occ=0.000000D+00 E= 4.401693D-01
10072
MO Center= -6.2D-15, -8.8D-16, -7.0D-16, r^2= 1.9D+00
10073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10074
----- ------------ --------------- ----- ------------ ---------------
10075
37 -0.840879 1 Xe dyy 34 0.774188 1 Xe dxx
10076
35 0.727743 1 Xe dxy 38 0.362192 1 Xe dyz
10077
31 -0.285065 1 Xe dyy 28 0.262456 1 Xe dxx
10078
29 0.246711 1 Xe dxy
10080
Vector 36 Occ=0.000000D+00 E= 4.401693D-01
10081
MO Center= -2.4D-15, -1.1D-15, 7.8D-16, r^2= 1.9D+00
10082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10083
----- ------------ --------------- ----- ------------ ---------------
10084
39 1.036750 1 Xe dzz 34 -0.554792 1 Xe dxx
10085
37 -0.481958 1 Xe dyy 33 0.351466 1 Xe dzz
10086
35 -0.213193 1 Xe dxy 28 -0.188079 1 Xe dxx
10087
31 -0.163387 1 Xe dyy
10089
Vector 37 Occ=0.000000D+00 E= 1.368095D+00
10090
MO Center= -7.7D-17, 1.8D-17, -1.9D-17, r^2= 2.7D+00
10091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10092
----- ------------ --------------- ----- ------------ ---------------
10093
6 5.735559 1 Xe s 34 -2.755771 1 Xe dxx
10094
37 -2.755771 1 Xe dyy 39 -2.755771 1 Xe dzz
10095
28 1.669691 1 Xe dxx 31 1.669691 1 Xe dyy
10096
33 1.669691 1 Xe dzz 4 1.566209 1 Xe s
10100
Task times cpu: 32.4s wall: 32.5s
10103
NWChem Input Module
10104
-------------------
10107
xc_inp: hfexch multiplicative factor not found.
10108
cm05 uses PW91LDA as defaults.These defaults cannot be changed
10114
int_init: cando_txs set to always be F
10115
Caching 1-el integrals
10117
General Information
10118
-------------------
10119
SCF calculation type: DFT
10120
Wavefunction type: closed shell.
10122
No. of electrons : 54
10123
Alpha electrons : 27
10124
Beta electrons : 27
10126
Spin multiplicity: 1
10127
Use of symmetry is: off; symmetry adaption is: off
10128
Maximum number of iterations: 30
10129
AO basis - number of functions: 39
10130
number of shells: 14
10131
Convergence on energy requested: 1.00D-06
10132
Convergence on density requested: 1.00D-05
10133
Convergence on gradient requested: 5.00D-04
10137
Hartree-Fock (Exact) Exchange 1.000
10138
M05 Correlation Potential 1.000 non-local
10142
Grid used for XC integration: medium
10143
Radial quadrature: Mura-Knowles
10144
Angular quadrature: Lebedev.
10145
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10146
--- ---------- --------- --------- ---------
10147
Xe 1.40 123 6.0 590
10148
Grid pruning is: on
10149
Number of quadrature shells: 123
10150
Spatial weights used: Erf1
10152
Convergence Information
10153
-----------------------
10154
Convergence aids based upon iterative change in
10155
total energy or number of iterations.
10156
Levelshifting, if invoked, occurs when the
10157
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10158
DIIS, if invoked, will attempt to extrapolate
10159
using up to (NFOCK): 10 stored Fock matrices.
10161
Damping( 0%) Levelshifting(0.5) DIIS
10162
--------------- ------------------- ---------------
10163
dE on: start ASAP start
10164
dE off: 2 iters 30 iters 30 iters
10167
Screening Tolerance Information
10168
-------------------------------
10169
Density screening/tol_rho: 1.00D-10
10170
AO Gaussian exp screening on grid/accAOfunc: 14
10171
CD Gaussian exp screening on grid/accCDfunc: 20
10172
XC Gaussian exp screening on grid/accXCfunc: 20
10173
Schwarz screening/accCoul: 1.00D-08
10176
Superposition of Atomic Density Guess
10177
-------------------------------------
10179
Sum of atomic energies: -7231.25406038
10181
Non-variational initial energy
10182
------------------------------
10184
Total energy = -7231.254059
10185
1-e energy = -9930.471514
10186
2-e energy = 2699.217456
10190
Time after variat. SCF: 950.4
10191
Time prior to 1st pass: 950.4
10193
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10194
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10195
Max. records in memory = 27 Max. recs in file = 56104
10198
Memory utilization after 1st SCF pass:
10199
Heap Space remaining (MW): 12.77 12774765
10200
Stack Space remaining (MW): 13.11 13106904
10202
convergence iter energy DeltaE RMS-Dens Diis-err time
10203
---------------- ----- ----------------- --------- --------- --------- ------
10204
d= 0,ls=0.0,diis 1 -7234.7276047080 -7.23D+03 4.42D-03 1.19D-02 956.1
10206
d= 0,ls=0.0,diis 2 -7234.7285065272 -9.02D-04 9.03D-04 4.27D-04 961.8
10207
d= 0,ls=0.0,diis 3 -7234.7285364487 -2.99D-05 1.51D-04 6.84D-06 967.5
10208
d= 0,ls=0.0,diis 4 -7234.7285376416 -1.19D-06 3.64D-05 4.07D-07 973.3
10209
d= 0,ls=0.0,diis 5 -7234.7285377034 -6.18D-08 3.33D-06 4.31D-09 979.0
10212
Total DFT energy = -7234.728537703370
10213
One electron energy = -9932.192253435825
10214
Coulomb energy = 2879.850865087344
10215
Exchange-Corr. energy = -182.387149354890
10216
Nuclear repulsion energy = 0.000000000000
10218
Numeric. integr. density = 54.000000032945
10220
Total iterative time = 28.6s
10224
DFT Final Molecular Orbital Analysis
10225
------------------------------------
10227
Vector 17 Occ=2.000000D+00 E=-6.078534D+00
10228
MO Center= -3.6D-16, 1.8D-16, -8.5D-17, r^2= 1.9D-01
10229
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10230
----- ------------ --------------- ----- ------------ ---------------
10231
14 -0.789506 1 Xe py 13 0.775161 1 Xe px
10232
11 -0.483183 1 Xe py 10 0.474404 1 Xe px
10233
15 -0.442652 1 Xe pz 12 -0.270906 1 Xe pz
10235
Vector 18 Occ=2.000000D+00 E=-6.078534D+00
10236
MO Center= -2.3D-16, 1.4D-16, -1.3D-16, r^2= 1.9D-01
10237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10238
----- ------------ --------------- ----- ------------ ---------------
10239
13 0.848040 1 Xe px 14 0.837196 1 Xe py
10240
10 0.519007 1 Xe px 11 0.512369 1 Xe py
10241
7 -0.151920 1 Xe px
10243
Vector 19 Occ=2.000000D+00 E=-2.837945D+00
10244
MO Center= -2.3D-16, -6.1D-16, 7.9D-16, r^2= 2.5D-01
10245
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10246
----- ------------ --------------- ----- ------------ ---------------
10247
32 1.809608 1 Xe dyz 26 -0.719240 1 Xe dyz
10248
29 -0.453400 1 Xe dxy 23 0.180207 1 Xe dxy
10250
Vector 20 Occ=2.000000D+00 E=-2.837945D+00
10251
MO Center= -1.2D-16, -1.8D-17, -7.7D-17, r^2= 2.5D-01
10252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10253
----- ------------ --------------- ----- ------------ ---------------
10254
29 1.515852 1 Xe dxy 30 1.040192 1 Xe dxz
10255
23 -0.602485 1 Xe dxy 24 -0.413431 1 Xe dxz
10256
32 0.327988 1 Xe dyz
10258
Vector 21 Occ=2.000000D+00 E=-2.837945D+00
10259
MO Center= -3.1D-16, 1.6D-17, -2.8D-17, r^2= 2.5D-01
10260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10261
----- ------------ --------------- ----- ------------ ---------------
10262
30 1.545390 1 Xe dxz 29 -0.994800 1 Xe dxy
10263
24 -0.614225 1 Xe dxz 23 0.395390 1 Xe dxy
10264
32 -0.325565 1 Xe dyz
10266
Vector 22 Occ=2.000000D+00 E=-2.837945D+00
10267
MO Center= 1.7D-17, -1.5D-15, 1.5D-16, r^2= 2.5D-01
10268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10269
----- ------------ --------------- ----- ------------ ---------------
10270
28 0.960001 1 Xe dxx 31 -0.902644 1 Xe dyy
10271
22 -0.381558 1 Xe dxx 25 0.358762 1 Xe dyy
10273
Vector 23 Occ=2.000000D+00 E=-2.837945D+00
10274
MO Center= -9.1D-17, 7.8D-16, 1.1D-15, r^2= 2.5D-01
10275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10276
----- ------------ --------------- ----- ------------ ---------------
10277
33 1.076307 1 Xe dzz 31 -0.590465 1 Xe dyy
10278
28 -0.485842 1 Xe dxx 27 -0.427785 1 Xe dzz
10279
25 0.234684 1 Xe dyy 22 0.193101 1 Xe dxx
10281
Vector 24 Occ=2.000000D+00 E=-9.790253D-01
10282
MO Center= 4.5D-15, -2.1D-16, -3.4D-16, r^2= 1.2D+00
10283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10284
----- ------------ --------------- ----- ------------ ---------------
10285
5 0.685722 1 Xe s 4 0.511892 1 Xe s
10286
6 -0.480011 1 Xe s 3 -0.271927 1 Xe s
10288
Vector 25 Occ=2.000000D+00 E=-4.899286D-01
10289
MO Center= -1.5D-14, 2.7D-15, 4.0D-15, r^2= 1.7D+00
10290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10291
----- ------------ --------------- ----- ------------ ---------------
10292
17 0.941402 1 Xe py 14 0.556058 1 Xe py
10293
11 0.249264 1 Xe py 20 0.229660 1 Xe py
10295
Vector 26 Occ=2.000000D+00 E=-4.899286D-01
10296
MO Center= 1.9D-15, 3.7D-15, 2.4D-15, r^2= 1.7D+00
10297
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10298
----- ------------ --------------- ----- ------------ ---------------
10299
18 0.945026 1 Xe pz 15 0.558198 1 Xe pz
10300
12 0.250223 1 Xe pz 21 0.230544 1 Xe pz
10302
Vector 27 Occ=2.000000D+00 E=-4.899286D-01
10303
MO Center= -3.3D-15, -2.9D-14, 6.8D-15, r^2= 1.7D+00
10304
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10305
----- ------------ --------------- ----- ------------ ---------------
10306
16 0.939346 1 Xe px 13 0.554843 1 Xe px
10307
10 0.248719 1 Xe px 19 0.229159 1 Xe px
10309
Vector 28 Occ=0.000000D+00 E= 2.840529D-01
10310
MO Center= 6.9D-14, 1.9D-15, -6.8D-15, r^2= 4.3D+00
10311
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10312
----- ------------ --------------- ----- ------------ ---------------
10313
6 5.141372 1 Xe s 5 1.723032 1 Xe s
10314
34 -1.323159 1 Xe dxx 37 -1.323159 1 Xe dyy
10315
39 -1.323159 1 Xe dzz 4 0.743033 1 Xe s
10316
28 0.691107 1 Xe dxx 31 0.691107 1 Xe dyy
10317
33 0.691107 1 Xe dzz 3 -0.387277 1 Xe s
10319
Vector 29 Occ=0.000000D+00 E= 3.339024D-01
10320
MO Center= 6.2D-15, -3.1D-15, 2.9D-15, r^2= 5.0D+00
10321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10322
----- ------------ --------------- ----- ------------ ---------------
10323
21 1.051037 1 Xe pz 18 -0.950817 1 Xe pz
10324
20 -0.831333 1 Xe py 17 0.752063 1 Xe py
10325
15 -0.380880 1 Xe pz 14 0.301262 1 Xe py
10326
12 -0.161803 1 Xe pz
10328
Vector 30 Occ=0.000000D+00 E= 3.339024D-01
10329
MO Center= 1.6D-14, -4.3D-15, -7.9D-15, r^2= 5.0D+00
10330
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10331
----- ------------ --------------- ----- ------------ ---------------
10332
20 1.050989 1 Xe py 17 -0.950774 1 Xe py
10333
21 0.830398 1 Xe pz 18 -0.751217 1 Xe pz
10334
14 -0.380862 1 Xe py 15 -0.300923 1 Xe pz
10335
11 -0.161796 1 Xe py
10337
Vector 31 Occ=0.000000D+00 E= 3.339024D-01
10338
MO Center= -6.7D-14, -5.2D-14, 1.5D-14, r^2= 5.0D+00
10339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10340
----- ------------ --------------- ----- ------------ ---------------
10341
19 1.339295 1 Xe px 16 -1.211589 1 Xe px
10342
13 -0.485340 1 Xe px 10 -0.206179 1 Xe px
10344
Vector 32 Occ=0.000000D+00 E= 4.517833D-01
10345
MO Center= -1.2D-16, -7.3D-16, -3.1D-16, r^2= 1.9D+00
10346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10347
----- ------------ --------------- ----- ------------ ---------------
10348
37 0.941324 1 Xe dyy 39 -0.869287 1 Xe dzz
10349
31 0.317644 1 Xe dyy 33 -0.293335 1 Xe dzz
10351
Vector 33 Occ=0.000000D+00 E= 4.517833D-01
10352
MO Center= 1.0D-16, 3.4D-15, -1.7D-15, r^2= 1.9D+00
10353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10354
----- ------------ --------------- ----- ------------ ---------------
10355
38 1.550962 1 Xe dyz 35 0.897018 1 Xe dxy
10356
32 0.523362 1 Xe dyz 29 0.302693 1 Xe dxy
10357
26 -0.184944 1 Xe dyz 34 0.167050 1 Xe dxx
10359
Vector 34 Occ=0.000000D+00 E= 4.517833D-01
10360
MO Center= -2.2D-15, 8.2D-17, -9.5D-16, r^2= 1.9D+00
10361
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10362
----- ------------ --------------- ----- ------------ ---------------
10363
34 1.017928 1 Xe dxx 39 -0.578994 1 Xe dzz
10364
37 -0.438934 1 Xe dyy 28 0.343493 1 Xe dxx
10365
38 -0.329817 1 Xe dyz 36 0.258498 1 Xe dxz
10366
33 -0.195378 1 Xe dzz
10368
Vector 35 Occ=0.000000D+00 E= 4.517833D-01
10369
MO Center= -1.6D-15, 4.5D-16, 4.0D-15, r^2= 1.9D+00
10370
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10371
----- ------------ --------------- ----- ------------ ---------------
10372
36 1.735355 1 Xe dxz 30 0.585584 1 Xe dxz
10373
35 0.354049 1 Xe dxy 38 -0.263784 1 Xe dyz
10374
24 -0.206932 1 Xe dxz 34 -0.175572 1 Xe dxx
10376
Vector 36 Occ=0.000000D+00 E= 4.517833D-01
10377
MO Center= -9.1D-15, 7.7D-14, -1.8D-14, r^2= 1.9D+00
10378
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10379
----- ------------ --------------- ----- ------------ ---------------
10380
35 1.540640 1 Xe dxy 38 -0.848645 1 Xe dyz
10381
29 0.519879 1 Xe dxy 36 -0.453420 1 Xe dxz
10382
32 -0.286370 1 Xe dyz 23 -0.183714 1 Xe dxy
10383
30 -0.153004 1 Xe dxz
10385
Vector 37 Occ=0.000000D+00 E= 1.403731D+00
10386
MO Center= 1.2D-16, -1.7D-16, 1.4D-16, r^2= 2.7D+00
10387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10388
----- ------------ --------------- ----- ------------ ---------------
10389
6 5.715287 1 Xe s 34 -2.746885 1 Xe dxx
10390
37 -2.746885 1 Xe dyy 39 -2.746885 1 Xe dzz
10391
28 1.648054 1 Xe dxx 31 1.648054 1 Xe dyy
10392
33 1.648054 1 Xe dzz 5 -1.548183 1 Xe s
10396
Task times cpu: 31.8s wall: 31.8s
10399
NWChem Input Module
10400
-------------------
10403
xc_inp: hfexch multiplicative factor not found.
10404
cm05-2x uses PW91LDA as defaults.These defaults cannot be changed
10410
int_init: cando_txs set to always be F
10411
Caching 1-el integrals
10413
General Information
10414
-------------------
10415
SCF calculation type: DFT
10416
Wavefunction type: closed shell.
10418
No. of electrons : 54
10419
Alpha electrons : 27
10420
Beta electrons : 27
10422
Spin multiplicity: 1
10423
Use of symmetry is: off; symmetry adaption is: off
10424
Maximum number of iterations: 30
10425
AO basis - number of functions: 39
10426
number of shells: 14
10427
Convergence on energy requested: 1.00D-06
10428
Convergence on density requested: 1.00D-05
10429
Convergence on gradient requested: 5.00D-04
10433
Hartree-Fock (Exact) Exchange 1.000
10434
M05-2X Correlation Potential 1.000 non-local
10438
Grid used for XC integration: medium
10439
Radial quadrature: Mura-Knowles
10440
Angular quadrature: Lebedev.
10441
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10442
--- ---------- --------- --------- ---------
10443
Xe 1.40 123 6.0 590
10444
Grid pruning is: on
10445
Number of quadrature shells: 123
10446
Spatial weights used: Erf1
10448
Convergence Information
10449
-----------------------
10450
Convergence aids based upon iterative change in
10451
total energy or number of iterations.
10452
Levelshifting, if invoked, occurs when the
10453
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10454
DIIS, if invoked, will attempt to extrapolate
10455
using up to (NFOCK): 10 stored Fock matrices.
10457
Damping( 0%) Levelshifting(0.5) DIIS
10458
--------------- ------------------- ---------------
10459
dE on: start ASAP start
10460
dE off: 2 iters 30 iters 30 iters
10463
Screening Tolerance Information
10464
-------------------------------
10465
Density screening/tol_rho: 1.00D-10
10466
AO Gaussian exp screening on grid/accAOfunc: 14
10467
CD Gaussian exp screening on grid/accCDfunc: 20
10468
XC Gaussian exp screening on grid/accXCfunc: 20
10469
Schwarz screening/accCoul: 1.00D-08
10472
Superposition of Atomic Density Guess
10473
-------------------------------------
10475
Sum of atomic energies: -7231.25406038
10477
Non-variational initial energy
10478
------------------------------
10480
Total energy = -7231.254059
10481
1-e energy = -9930.471514
10482
2-e energy = 2699.217456
10486
Time after variat. SCF: 982.2
10487
Time prior to 1st pass: 982.2
10489
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10490
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10491
Max. records in memory = 27 Max. recs in file = 56104
10494
Memory utilization after 1st SCF pass:
10495
Heap Space remaining (MW): 12.77 12774765
10496
Stack Space remaining (MW): 13.11 13106904
10498
convergence iter energy DeltaE RMS-Dens Diis-err time
10499
---------------- ----- ----------------- --------- --------- --------- ------
10500
d= 0,ls=0.0,diis 1 -7235.2634144593 -7.24D+03 6.45D-03 1.46D-02 987.9
10502
d= 0,ls=0.0,diis 2 -7235.2649360537 -1.52D-03 7.42D-04 5.62D-04 993.6
10503
d= 0,ls=0.0,diis 3 -7235.2649740036 -3.79D-05 1.56D-04 4.30D-06 999.2
10504
d= 0,ls=0.0,diis 4 -7235.2649744074 -4.04D-07 1.28D-05 1.20D-07 1004.9
10505
d= 0,ls=0.0,diis 5 -7235.2649744178 -1.05D-08 3.89D-06 2.58D-09 1010.6
10508
Total DFT energy = -7235.264974417849
10509
One electron energy = -9932.612008131240
10510
Coulomb energy = 2880.276337568010
10511
Exchange-Corr. energy = -182.929303854619
10512
Nuclear repulsion energy = 0.000000000000
10514
Numeric. integr. density = 54.000000031506
10516
Total iterative time = 28.4s
10520
DFT Final Molecular Orbital Analysis
10521
------------------------------------
10523
Vector 17 Occ=2.000000D+00 E=-6.056877D+00
10524
MO Center= 3.0D-16, 3.2D-16, -1.0D-16, r^2= 1.9D-01
10525
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10526
----- ------------ --------------- ----- ------------ ---------------
10527
14 1.116288 1 Xe py 11 0.683758 1 Xe py
10528
15 -0.410773 1 Xe pz 12 -0.251610 1 Xe pz
10529
8 -0.200178 1 Xe py
10531
Vector 18 Occ=2.000000D+00 E=-6.056877D+00
10532
MO Center= -6.2D-17, -3.2D-16, 9.3D-17, r^2= 1.9D-01
10533
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10534
----- ------------ --------------- ----- ------------ ---------------
10535
15 1.110895 1 Xe pz 12 0.680454 1 Xe pz
10536
14 0.413457 1 Xe py 11 0.253254 1 Xe py
10537
9 -0.199211 1 Xe pz
10539
Vector 19 Occ=2.000000D+00 E=-2.827875D+00
10540
MO Center= -6.1D-16, 2.4D-16, 5.3D-17, r^2= 2.5D-01
10541
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10542
----- ------------ --------------- ----- ------------ ---------------
10543
29 1.838041 1 Xe dxy 23 -0.731191 1 Xe dxy
10544
32 -0.201867 1 Xe dyz
10546
Vector 20 Occ=2.000000D+00 E=-2.827875D+00
10547
MO Center= 1.2D-16, -8.0D-17, 2.4D-16, r^2= 2.5D-01
10548
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10549
----- ------------ --------------- ----- ------------ ---------------
10550
30 1.609776 1 Xe dxz 32 -0.940848 1 Xe dyz
10551
24 -0.640385 1 Xe dxz 26 0.374279 1 Xe dyz
10553
Vector 21 Occ=2.000000D+00 E=-2.827875D+00
10554
MO Center= -2.8D-17, 3.4D-17, -2.7D-16, r^2= 2.5D-01
10555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10556
----- ------------ --------------- ----- ------------ ---------------
10557
32 1.598957 1 Xe dyz 30 0.946609 1 Xe dxz
10558
26 -0.636081 1 Xe dyz 24 -0.376570 1 Xe dxz
10559
29 0.186574 1 Xe dxy
10561
Vector 22 Occ=2.000000D+00 E=-2.827875D+00
10562
MO Center= -5.0D-17, -4.9D-17, -2.1D-16, r^2= 2.5D-01
10563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10564
----- ------------ --------------- ----- ------------ ---------------
10565
28 1.076473 1 Xe dxx 33 -0.582353 1 Xe dzz
10566
31 -0.494120 1 Xe dyy 22 -0.428232 1 Xe dxx
10567
27 0.231666 1 Xe dzz 25 0.196566 1 Xe dyy
10569
Vector 23 Occ=2.000000D+00 E=-2.827875D+00
10570
MO Center= -2.5D-17, 1.4D-16, -2.1D-16, r^2= 2.5D-01
10571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10572
----- ------------ --------------- ----- ------------ ---------------
10573
31 0.946738 1 Xe dyy 33 -0.900982 1 Xe dzz
10574
25 -0.376622 1 Xe dyy 27 0.358420 1 Xe dzz
10575
29 -0.248337 1 Xe dxy
10577
Vector 24 Occ=2.000000D+00 E=-9.905495D-01
10578
MO Center= 6.0D-16, -2.8D-15, 1.6D-15, r^2= 1.2D+00
10579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10580
----- ------------ --------------- ----- ------------ ---------------
10581
5 0.697133 1 Xe s 4 0.527694 1 Xe s
10582
6 -0.511390 1 Xe s 3 -0.276133 1 Xe s
10584
Vector 25 Occ=2.000000D+00 E=-4.971489D-01
10585
MO Center= 9.6D-18, -8.6D-16, -3.9D-16, r^2= 1.7D+00
10586
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10587
----- ------------ --------------- ----- ------------ ---------------
10588
16 0.948360 1 Xe px 13 0.560909 1 Xe px
10589
10 0.251783 1 Xe px 19 0.225174 1 Xe px
10591
Vector 26 Occ=2.000000D+00 E=-4.971489D-01
10592
MO Center= -2.5D-16, 5.1D-15, 4.3D-17, r^2= 1.7D+00
10593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10594
----- ------------ --------------- ----- ------------ ---------------
10595
17 0.924761 1 Xe py 14 0.546951 1 Xe py
10596
11 0.245518 1 Xe py 20 0.219570 1 Xe py
10597
18 0.210457 1 Xe pz
10599
Vector 27 Occ=2.000000D+00 E=-4.971489D-01
10600
MO Center= 5.2D-16, 7.6D-16, -1.7D-15, r^2= 1.7D+00
10601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10602
----- ------------ --------------- ----- ------------ ---------------
10603
18 0.928497 1 Xe pz 15 0.549161 1 Xe pz
10604
12 0.246510 1 Xe pz 21 0.220457 1 Xe pz
10605
17 -0.210462 1 Xe py
10607
Vector 28 Occ=0.000000D+00 E= 2.796767D-01
10608
MO Center= 2.3D-15, -3.8D-14, 2.2D-14, r^2= 4.2D+00
10609
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10610
----- ------------ --------------- ----- ------------ ---------------
10611
6 5.022132 1 Xe s 5 1.747505 1 Xe s
10612
34 -1.265761 1 Xe dxx 37 -1.265761 1 Xe dyy
10613
39 -1.265761 1 Xe dzz 4 0.722663 1 Xe s
10614
28 0.663417 1 Xe dxx 31 0.663417 1 Xe dyy
10615
33 0.663417 1 Xe dzz 3 -0.388999 1 Xe s
10617
Vector 29 Occ=0.000000D+00 E= 3.312783D-01
10618
MO Center= -1.9D-15, 2.1D-15, -1.2D-15, r^2= 5.0D+00
10619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10620
----- ------------ --------------- ----- ------------ ---------------
10621
19 1.317177 1 Xe px 16 -1.187280 1 Xe px
10622
13 -0.476128 1 Xe px 20 0.236336 1 Xe py
10623
17 -0.213029 1 Xe py 10 -0.202538 1 Xe px
10625
Vector 30 Occ=0.000000D+00 E= 3.312783D-01
10626
MO Center= -1.2D-14, 4.7D-14, -1.3D-14, r^2= 5.0D+00
10627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10628
----- ------------ --------------- ----- ------------ ---------------
10629
20 1.317215 1 Xe py 17 -1.187314 1 Xe py
10630
14 -0.476142 1 Xe py 19 -0.229372 1 Xe px
10631
16 0.206751 1 Xe px 11 -0.202544 1 Xe py
10633
Vector 31 Occ=0.000000D+00 E= 3.312783D-01
10634
MO Center= 5.1D-16, 2.6D-16, -1.6D-14, r^2= 5.0D+00
10635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10636
----- ------------ --------------- ----- ------------ ---------------
10637
21 1.334138 1 Xe pz 18 -1.202568 1 Xe pz
10638
15 -0.482259 1 Xe pz 12 -0.205146 1 Xe pz
10640
Vector 32 Occ=0.000000D+00 E= 4.457792D-01
10641
MO Center= -5.0D-16, 2.9D-16, 2.4D-15, r^2= 1.9D+00
10642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10643
----- ------------ --------------- ----- ------------ ---------------
10644
36 1.582227 1 Xe dxz 30 0.537246 1 Xe dxz
10645
39 0.484736 1 Xe dzz 34 -0.337353 1 Xe dxx
10646
35 0.209164 1 Xe dxy 24 -0.190145 1 Xe dxz
10647
33 0.164592 1 Xe dzz
10649
Vector 33 Occ=0.000000D+00 E= 4.457792D-01
10650
MO Center= 2.1D-15, -2.0D-16, 9.0D-16, r^2= 1.9D+00
10651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10652
----- ------------ --------------- ----- ------------ ---------------
10653
34 0.951932 1 Xe dxx 36 0.693870 1 Xe dxz
10654
39 -0.547217 1 Xe dzz 37 -0.404715 1 Xe dyy
10655
28 0.323229 1 Xe dxx 35 -0.272548 1 Xe dxy
10656
30 0.235604 1 Xe dxz 33 -0.185808 1 Xe dzz
10658
Vector 34 Occ=0.000000D+00 E= 4.457792D-01
10659
MO Center= 1.1D-15, -2.7D-15, -7.0D-16, r^2= 1.9D+00
10660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10661
----- ------------ --------------- ----- ------------ ---------------
10662
35 1.525361 1 Xe dxy 29 0.517937 1 Xe dxy
10663
39 -0.492492 1 Xe dzz 37 0.439711 1 Xe dyy
10664
38 0.225260 1 Xe dyz 36 0.222675 1 Xe dxz
10665
23 -0.183311 1 Xe dxy 33 -0.167226 1 Xe dzz
10667
Vector 35 Occ=0.000000D+00 E= 4.457792D-01
10668
MO Center= 3.2D-16, 1.4D-15, -2.9D-16, r^2= 1.9D+00
10669
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10670
----- ------------ --------------- ----- ------------ ---------------
10671
38 1.440862 1 Xe dyz 35 -0.695435 1 Xe dxy
10672
32 0.489245 1 Xe dyz 37 0.434502 1 Xe dyy
10673
36 0.399872 1 Xe dxz 39 -0.285119 1 Xe dzz
10674
29 -0.236135 1 Xe dxy 26 -0.173156 1 Xe dyz
10676
Vector 36 Occ=0.000000D+00 E= 4.457792D-01
10677
MO Center= 8.3D-15, -1.3D-14, 7.5D-15, r^2= 1.9D+00
10678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10679
----- ------------ --------------- ----- ------------ ---------------
10680
38 1.073090 1 Xe dyz 37 -0.730627 1 Xe dyy
10681
35 0.613208 1 Xe dxy 39 0.493167 1 Xe dzz
10682
32 0.364368 1 Xe dyz 36 -0.331710 1 Xe dxz
10683
31 -0.248085 1 Xe dyy 34 0.237460 1 Xe dxx
10684
29 0.208215 1 Xe dxy 33 0.167455 1 Xe dzz
10686
Vector 37 Occ=0.000000D+00 E= 1.372819D+00
10687
MO Center= -5.0D-17, -5.1D-17, -2.6D-18, r^2= 2.8D+00
10688
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10689
----- ------------ --------------- ----- ------------ ---------------
10690
6 5.812545 1 Xe s 34 -2.769861 1 Xe dxx
10691
37 -2.769861 1 Xe dyy 39 -2.769861 1 Xe dzz
10692
28 1.644884 1 Xe dxx 31 1.644884 1 Xe dyy
10693
33 1.644884 1 Xe dzz 4 1.515994 1 Xe s
10697
Task times cpu: 31.6s wall: 31.7s
10700
NWChem Input Module
10701
-------------------
10704
xc_inp: hfexch multiplicative factor not found.
10705
cm06 uses PW91LDA as defaults.These defaults cannot be changed
10711
int_init: cando_txs set to always be F
10712
Caching 1-el integrals
10714
General Information
10715
-------------------
10716
SCF calculation type: DFT
10717
Wavefunction type: closed shell.
10719
No. of electrons : 54
10720
Alpha electrons : 27
10721
Beta electrons : 27
10723
Spin multiplicity: 1
10724
Use of symmetry is: off; symmetry adaption is: off
10725
Maximum number of iterations: 30
10726
AO basis - number of functions: 39
10727
number of shells: 14
10728
Convergence on energy requested: 1.00D-06
10729
Convergence on density requested: 1.00D-05
10730
Convergence on gradient requested: 5.00D-04
10734
Hartree-Fock (Exact) Exchange 1.000
10735
M06 Correlation Potential 1.000 non-local
10739
Grid used for XC integration: medium
10740
Radial quadrature: Mura-Knowles
10741
Angular quadrature: Lebedev.
10742
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
10743
--- ---------- --------- --------- ---------
10744
Xe 1.40 123 6.0 590
10745
Grid pruning is: on
10746
Number of quadrature shells: 123
10747
Spatial weights used: Erf1
10749
Convergence Information
10750
-----------------------
10751
Convergence aids based upon iterative change in
10752
total energy or number of iterations.
10753
Levelshifting, if invoked, occurs when the
10754
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
10755
DIIS, if invoked, will attempt to extrapolate
10756
using up to (NFOCK): 10 stored Fock matrices.
10758
Damping( 0%) Levelshifting(0.5) DIIS
10759
--------------- ------------------- ---------------
10760
dE on: start ASAP start
10761
dE off: 2 iters 30 iters 30 iters
10764
Screening Tolerance Information
10765
-------------------------------
10766
Density screening/tol_rho: 1.00D-10
10767
AO Gaussian exp screening on grid/accAOfunc: 14
10768
CD Gaussian exp screening on grid/accCDfunc: 20
10769
XC Gaussian exp screening on grid/accXCfunc: 20
10770
Schwarz screening/accCoul: 1.00D-08
10773
Superposition of Atomic Density Guess
10774
-------------------------------------
10776
Sum of atomic energies: -7231.25406038
10778
Non-variational initial energy
10779
------------------------------
10781
Total energy = -7231.254059
10782
1-e energy = -9930.471514
10783
2-e energy = 2699.217456
10787
Time after variat. SCF: 1013.8
10788
Time prior to 1st pass: 1013.8
10790
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
10791
Record size in doubles = 12289 No. of grid_pts per rec = 3070
10792
Max. records in memory = 27 Max. recs in file = 56104
10795
Memory utilization after 1st SCF pass:
10796
Heap Space remaining (MW): 12.77 12774765
10797
Stack Space remaining (MW): 13.11 13106904
10799
convergence iter energy DeltaE RMS-Dens Diis-err time
10800
---------------- ----- ----------------- --------- --------- --------- ------
10801
d= 0,ls=0.0,diis 1 -7235.0153221425 -7.24D+03 5.58D-03 2.43D-02 1019.7
10803
d= 0,ls=0.0,diis 2 -7235.0163060522 -9.84D-04 1.23D-03 4.27D-04 1025.4
10804
d= 0,ls=0.0,diis 3 -7235.0163352901 -2.92D-05 1.27D-04 7.03D-06 1031.3
10805
d= 0,ls=0.0,diis 4 -7235.0163359460 -6.56D-07 2.68D-05 3.28D-07 1037.1
10806
d= 0,ls=0.0,diis 5 -7235.0163359700 -2.41D-08 4.10D-06 4.88D-09 1042.9
10809
Total DFT energy = -7235.016335970020
10810
One electron energy = -9932.120412526849
10811
Coulomb energy = 2879.779407009492
10812
Exchange-Corr. energy = -182.675330452664
10813
Nuclear repulsion energy = 0.000000000000
10815
Numeric. integr. density = 54.000000034502
10817
Total iterative time = 29.1s
10821
DFT Final Molecular Orbital Analysis
10822
------------------------------------
10824
Vector 17 Occ=2.000000D+00 E=-6.052919D+00
10825
MO Center= -1.3D-16, 1.2D-16, -2.8D-16, r^2= 1.9D-01
10826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10827
----- ------------ --------------- ----- ------------ ---------------
10828
15 1.001196 1 Xe pz 12 0.612389 1 Xe pz
10829
13 -0.613471 1 Xe px 10 -0.375234 1 Xe px
10830
14 -0.209327 1 Xe py 9 -0.179187 1 Xe pz
10832
Vector 18 Occ=2.000000D+00 E=-6.052919D+00
10833
MO Center= 7.3D-17, -2.7D-16, 2.5D-16, r^2= 1.9D-01
10834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10835
----- ------------ --------------- ----- ------------ ---------------
10836
13 0.963378 1 Xe px 10 0.589257 1 Xe px
10837
14 -0.510519 1 Xe py 15 0.483561 1 Xe pz
10838
11 -0.312262 1 Xe py 12 0.295773 1 Xe pz
10839
7 -0.172419 1 Xe px
10841
Vector 19 Occ=2.000000D+00 E=-2.825037D+00
10842
MO Center= 1.6D-16, 9.0D-17, -1.2D-16, r^2= 2.5D-01
10843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10844
----- ------------ --------------- ----- ------------ ---------------
10845
32 1.412725 1 Xe dyz 30 1.090820 1 Xe dxz
10846
26 -0.561303 1 Xe dyz 29 -0.551081 1 Xe dxy
10847
24 -0.433404 1 Xe dxz 23 0.218955 1 Xe dxy
10849
Vector 20 Occ=2.000000D+00 E=-2.825037D+00
10850
MO Center= 2.7D-16, -4.3D-17, 2.0D-16, r^2= 2.5D-01
10851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10852
----- ------------ --------------- ----- ------------ ---------------
10853
30 1.393224 1 Xe dxz 29 1.053806 1 Xe dxy
10854
32 -0.665865 1 Xe dyz 24 -0.553555 1 Xe dxz
10855
23 -0.418698 1 Xe dxy 26 0.264561 1 Xe dyz
10857
Vector 21 Occ=2.000000D+00 E=-2.825037D+00
10858
MO Center= -2.4D-16, 1.9D-16, -2.7D-16, r^2= 2.5D-01
10859
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10860
----- ------------ --------------- ----- ------------ ---------------
10861
29 1.442052 1 Xe dxy 32 1.026954 1 Xe dyz
10862
30 -0.599070 1 Xe dxz 23 -0.572955 1 Xe dxy
10863
26 -0.408029 1 Xe dyz 24 0.238022 1 Xe dxz
10865
Vector 22 Occ=2.000000D+00 E=-2.825037D+00
10866
MO Center= -1.2D-16, 1.3D-16, 8.0D-17, r^2= 2.5D-01
10867
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10868
----- ------------ --------------- ----- ------------ ---------------
10869
28 1.070773 1 Xe dxx 31 -0.645896 1 Xe dyy
10870
22 -0.425439 1 Xe dxx 33 -0.424877 1 Xe dzz
10871
25 0.256627 1 Xe dyy 27 0.168812 1 Xe dzz
10873
Vector 23 Occ=2.000000D+00 E=-2.825037D+00
10874
MO Center= 4.1D-17, -1.2D-16, 7.0D-17, r^2= 2.5D-01
10875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10876
----- ------------ --------------- ----- ------------ ---------------
10877
33 0.992100 1 Xe dzz 31 -0.863641 1 Xe dyy
10878
27 -0.394181 1 Xe dzz 25 0.343141 1 Xe dyy
10880
Vector 24 Occ=2.000000D+00 E=-9.699459D-01
10881
MO Center= -5.8D-16, -2.7D-15, 2.1D-15, r^2= 1.2D+00
10882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10883
----- ------------ --------------- ----- ------------ ---------------
10884
5 0.711089 1 Xe s 6 -0.478610 1 Xe s
10885
4 0.469205 1 Xe s 3 -0.271066 1 Xe s
10887
Vector 25 Occ=2.000000D+00 E=-4.890457D-01
10888
MO Center= 1.9D-15, -8.5D-16, -1.3D-15, r^2= 1.7D+00
10889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10890
----- ------------ --------------- ----- ------------ ---------------
10891
17 0.921470 1 Xe py 14 0.543729 1 Xe py
10892
11 0.243513 1 Xe py 20 0.231233 1 Xe py
10893
16 0.188544 1 Xe px
10895
Vector 26 Occ=2.000000D+00 E=-4.890457D-01
10896
MO Center= -2.6D-15, -3.7D-15, 6.9D-16, r^2= 1.7D+00
10897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10898
----- ------------ --------------- ----- ------------ ---------------
10899
16 0.759872 1 Xe px 18 -0.524129 1 Xe pz
10900
13 0.448376 1 Xe px 15 -0.309271 1 Xe pz
10901
10 0.200808 1 Xe px 17 -0.190748 1 Xe py
10902
19 0.190682 1 Xe px
10904
Vector 27 Occ=2.000000D+00 E=-4.890457D-01
10905
MO Center= -1.5D-15, -1.7D-16, -1.6D-15, r^2= 1.7D+00
10906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10907
----- ------------ --------------- ----- ------------ ---------------
10908
18 0.780990 1 Xe pz 16 0.524926 1 Xe px
10909
15 0.460837 1 Xe pz 13 0.309742 1 Xe px
10910
12 0.206389 1 Xe pz 21 0.195981 1 Xe pz
10912
Vector 28 Occ=0.000000D+00 E= 2.447696D-01
10913
MO Center= -3.8D-15, -4.9D-14, 3.6D-14, r^2= 4.3D+00
10914
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10915
----- ------------ --------------- ----- ------------ ---------------
10916
6 5.268518 1 Xe s 5 1.691800 1 Xe s
10917
34 -1.382902 1 Xe dxx 37 -1.382902 1 Xe dyy
10918
39 -1.382902 1 Xe dzz 4 0.756911 1 Xe s
10919
28 0.718812 1 Xe dxx 31 0.718812 1 Xe dyy
10920
33 0.718812 1 Xe dzz 3 -0.383004 1 Xe s
10922
Vector 29 Occ=0.000000D+00 E= 2.929454D-01
10923
MO Center= 1.8D-14, 6.0D-15, -1.0D-14, r^2= 5.0D+00
10924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10925
----- ------------ --------------- ----- ------------ ---------------
10926
19 1.320014 1 Xe px 16 -1.198723 1 Xe px
10927
13 -0.480166 1 Xe px 10 -0.203876 1 Xe px
10928
21 -0.204010 1 Xe pz 18 0.185264 1 Xe pz
10930
Vector 30 Occ=0.000000D+00 E= 2.929454D-01
10931
MO Center= -1.8D-15, 3.6D-14, 1.0D-14, r^2= 5.0D+00
10932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10933
----- ------------ --------------- ----- ------------ ---------------
10934
20 1.278279 1 Xe py 17 -1.160823 1 Xe py
10935
14 -0.464985 1 Xe py 21 0.398213 1 Xe pz
10936
18 -0.361622 1 Xe pz 11 -0.197430 1 Xe py
10938
Vector 31 Occ=0.000000D+00 E= 2.929454D-01
10939
MO Center= -2.4D-14, 4.3D-15, -4.2D-14, r^2= 5.0D+00
10940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10941
----- ------------ --------------- ----- ------------ ---------------
10942
21 1.262340 1 Xe pz 18 -1.146348 1 Xe pz
10943
15 -0.459186 1 Xe pz 20 -0.387376 1 Xe py
10944
17 0.351781 1 Xe py 19 0.223905 1 Xe px
10945
16 -0.203331 1 Xe px 12 -0.194968 1 Xe pz
10947
Vector 32 Occ=0.000000D+00 E= 4.327080D-01
10948
MO Center= 1.8D-15, -3.7D-15, 4.2D-16, r^2= 1.9D+00
10949
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10950
----- ------------ --------------- ----- ------------ ---------------
10951
35 1.804878 1 Xe dxy 29 0.607038 1 Xe dxy
10952
23 -0.214400 1 Xe dxy
10954
Vector 33 Occ=0.000000D+00 E= 4.327080D-01
10955
MO Center= -2.4D-16, 6.9D-17, -1.1D-15, r^2= 1.9D+00
10956
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10957
----- ------------ --------------- ----- ------------ ---------------
10958
39 -0.861960 1 Xe dzz 37 0.831425 1 Xe dyy
10959
36 -0.644135 1 Xe dxz 33 -0.289905 1 Xe dzz
10960
31 0.279635 1 Xe dyy 30 -0.216643 1 Xe dxz
10962
Vector 34 Occ=0.000000D+00 E= 4.327080D-01
10963
MO Center= -9.0D-16, -2.7D-15, 2.5D-15, r^2= 1.9D+00
10964
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10965
----- ------------ --------------- ----- ------------ ---------------
10966
38 0.890242 1 Xe dyz 34 0.885437 1 Xe dxx
10967
37 -0.536180 1 Xe dyy 36 -0.353118 1 Xe dxz
10968
39 -0.349258 1 Xe dzz 32 0.299417 1 Xe dyz
10969
28 0.297801 1 Xe dxx 31 -0.180334 1 Xe dyy
10971
Vector 35 Occ=0.000000D+00 E= 4.327080D-01
10972
MO Center= 1.9D-14, 4.1D-15, 6.1D-16, r^2= 1.9D+00
10973
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10974
----- ------------ --------------- ----- ------------ ---------------
10975
36 1.638519 1 Xe dxz 30 0.551086 1 Xe dxz
10976
38 0.432754 1 Xe dyz 39 -0.369266 1 Xe dzz
10977
37 0.252176 1 Xe dyy 24 -0.194638 1 Xe dxz
10979
Vector 36 Occ=0.000000D+00 E= 4.327080D-01
10980
MO Center= -5.8D-15, 1.2D-14, 2.3D-15, r^2= 1.9D+00
10981
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10982
----- ------------ --------------- ----- ------------ ---------------
10983
38 1.520118 1 Xe dyz 34 -0.549104 1 Xe dxx
10984
32 0.511264 1 Xe dyz 39 0.315180 1 Xe dzz
10985
36 -0.246378 1 Xe dxz 37 0.233924 1 Xe dyy
10986
28 -0.184681 1 Xe dxx 26 -0.180573 1 Xe dyz
10988
Vector 37 Occ=0.000000D+00 E= 1.339196D+00
10989
MO Center= 2.1D-18, 5.1D-17, -1.0D-16, r^2= 2.6D+00
10990
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
10991
----- ------------ --------------- ----- ------------ ---------------
10992
6 5.619346 1 Xe s 34 -2.731745 1 Xe dxx
10993
37 -2.731745 1 Xe dyy 39 -2.731745 1 Xe dzz
10994
28 1.687220 1 Xe dxx 31 1.687220 1 Xe dyy
10995
33 1.687220 1 Xe dzz 5 -1.626685 1 Xe s
10999
Task times cpu: 32.3s wall: 32.3s
11002
NWChem Input Module
11003
-------------------
11006
xc_inp: hfexch multiplicative factor not found.
11007
cm06-L uses PW91LDA as defaults.These defaults cannot be changed
11013
int_init: cando_txs set to always be F
11014
Caching 1-el integrals
11016
General Information
11017
-------------------
11018
SCF calculation type: DFT
11019
Wavefunction type: closed shell.
11021
No. of electrons : 54
11022
Alpha electrons : 27
11023
Beta electrons : 27
11025
Spin multiplicity: 1
11026
Use of symmetry is: off; symmetry adaption is: off
11027
Maximum number of iterations: 30
11028
AO basis - number of functions: 39
11029
number of shells: 14
11030
Convergence on energy requested: 1.00D-06
11031
Convergence on density requested: 1.00D-05
11032
Convergence on gradient requested: 5.00D-04
11036
Hartree-Fock (Exact) Exchange 1.000
11037
M06-L Correlation Potential 1.000 non-local
11041
Grid used for XC integration: medium
11042
Radial quadrature: Mura-Knowles
11043
Angular quadrature: Lebedev.
11044
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11045
--- ---------- --------- --------- ---------
11046
Xe 1.40 123 6.0 590
11047
Grid pruning is: on
11048
Number of quadrature shells: 123
11049
Spatial weights used: Erf1
11051
Convergence Information
11052
-----------------------
11053
Convergence aids based upon iterative change in
11054
total energy or number of iterations.
11055
Levelshifting, if invoked, occurs when the
11056
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11057
DIIS, if invoked, will attempt to extrapolate
11058
using up to (NFOCK): 10 stored Fock matrices.
11060
Damping( 0%) Levelshifting(0.5) DIIS
11061
--------------- ------------------- ---------------
11062
dE on: start ASAP start
11063
dE off: 2 iters 30 iters 30 iters
11066
Screening Tolerance Information
11067
-------------------------------
11068
Density screening/tol_rho: 1.00D-10
11069
AO Gaussian exp screening on grid/accAOfunc: 14
11070
CD Gaussian exp screening on grid/accCDfunc: 20
11071
XC Gaussian exp screening on grid/accXCfunc: 20
11072
Schwarz screening/accCoul: 1.00D-08
11075
Superposition of Atomic Density Guess
11076
-------------------------------------
11078
Sum of atomic energies: -7231.25406038
11080
Non-variational initial energy
11081
------------------------------
11083
Total energy = -7231.254059
11084
1-e energy = -9930.471514
11085
2-e energy = 2699.217456
11089
Time after variat. SCF: 1046.1
11090
Time prior to 1st pass: 1046.1
11092
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11093
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11094
Max. records in memory = 27 Max. recs in file = 56104
11097
Memory utilization after 1st SCF pass:
11098
Heap Space remaining (MW): 12.77 12774765
11099
Stack Space remaining (MW): 13.11 13106904
11101
convergence iter energy DeltaE RMS-Dens Diis-err time
11102
---------------- ----- ----------------- --------- --------- --------- ------
11103
d= 0,ls=0.0,diis 1 -7234.9530912355 -7.23D+03 5.74D-03 4.11D-02 1051.9
11105
d= 0,ls=0.0,diis 2 -7234.9537497940 -6.59D-04 1.09D-03 2.16D-04 1057.7
11106
d= 0,ls=0.0,diis 3 -7234.9537678088 -1.80D-05 1.18D-04 6.67D-06 1063.5
11107
d= 0,ls=0.0,diis 4 -7234.9537682865 -4.78D-07 2.41D-05 1.78D-07 1069.4
11108
d= 0,ls=0.0,diis 5 -7234.9537683034 -1.69D-08 3.34D-06 1.93D-09 1075.2
11111
Total DFT energy = -7234.953768303410
11112
One electron energy = -9931.848580253161
11113
Coulomb energy = 2879.499268396303
11114
Exchange-Corr. energy = -182.604456446551
11115
Nuclear repulsion energy = 0.000000000000
11117
Numeric. integr. density = 54.000000035958
11119
Total iterative time = 29.1s
11123
DFT Final Molecular Orbital Analysis
11124
------------------------------------
11126
Vector 17 Occ=2.000000D+00 E=-6.059226D+00
11127
MO Center= -5.7D-17, 1.3D-16, -2.4D-16, r^2= 1.9D-01
11128
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11129
----- ------------ --------------- ----- ------------ ---------------
11130
15 1.036232 1 Xe pz 12 0.633708 1 Xe pz
11131
14 -0.518609 1 Xe py 11 -0.317155 1 Xe py
11132
13 0.278623 1 Xe px 9 -0.185380 1 Xe pz
11133
10 0.170392 1 Xe px
11135
Vector 18 Occ=2.000000D+00 E=-6.059226D+00
11136
MO Center= -1.8D-16, 1.7D-16, 2.5D-16, r^2= 1.9D-01
11137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11138
----- ------------ --------------- ----- ------------ ---------------
11139
13 1.133701 1 Xe px 10 0.693315 1 Xe px
11140
15 -0.354107 1 Xe pz 12 -0.216554 1 Xe pz
11141
7 -0.202817 1 Xe px
11143
Vector 19 Occ=2.000000D+00 E=-2.833543D+00
11144
MO Center= -2.8D-16, -1.5D-17, 2.1D-17, r^2= 2.5D-01
11145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11146
----- ------------ --------------- ----- ------------ ---------------
11147
29 1.856381 1 Xe dxy 23 -0.737434 1 Xe dxy
11148
30 0.174760 1 Xe dxz
11150
Vector 20 Occ=2.000000D+00 E=-2.833543D+00
11151
MO Center= -8.0D-19, 1.7D-16, 1.1D-17, r^2= 2.5D-01
11152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11153
----- ------------ --------------- ----- ------------ ---------------
11154
32 1.863863 1 Xe dyz 26 -0.740406 1 Xe dyz
11156
Vector 21 Occ=2.000000D+00 E=-2.833543D+00
11157
MO Center= 3.8D-16, 4.1D-17, -3.1D-16, r^2= 2.5D-01
11158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11159
----- ------------ --------------- ----- ------------ ---------------
11160
30 1.859571 1 Xe dxz 24 -0.738701 1 Xe dxz
11161
29 -0.171583 1 Xe dxy
11163
Vector 22 Occ=2.000000D+00 E=-2.833543D+00
11164
MO Center= -3.4D-17, -8.1D-17, -1.9D-17, r^2= 2.5D-01
11165
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11166
----- ------------ --------------- ----- ------------ ---------------
11167
28 1.071506 1 Xe dxx 33 -0.643842 1 Xe dzz
11168
22 -0.425648 1 Xe dxx 31 -0.427664 1 Xe dyy
11169
27 0.255762 1 Xe dzz 25 0.169887 1 Xe dyy
11171
Vector 23 Occ=2.000000D+00 E=-2.833543D+00
11172
MO Center= 2.8D-17, -1.1D-16, -6.1D-17, r^2= 2.5D-01
11173
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11174
----- ------------ --------------- ----- ------------ ---------------
11175
31 0.990778 1 Xe dyy 33 -0.865303 1 Xe dzz
11176
25 -0.393579 1 Xe dyy 27 0.343735 1 Xe dzz
11178
Vector 24 Occ=2.000000D+00 E=-9.742353D-01
11179
MO Center= 6.7D-16, 4.7D-16, 4.4D-16, r^2= 1.2D+00
11180
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11181
----- ------------ --------------- ----- ------------ ---------------
11182
5 0.701842 1 Xe s 6 -0.547457 1 Xe s
11183
4 0.488693 1 Xe s 3 -0.272540 1 Xe s
11185
Vector 25 Occ=2.000000D+00 E=-4.879185D-01
11186
MO Center= -1.6D-16, -7.3D-16, -2.5D-15, r^2= 1.8D+00
11187
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11188
----- ------------ --------------- ----- ------------ ---------------
11189
17 0.866287 1 Xe py 14 0.513111 1 Xe py
11190
18 -0.330101 1 Xe pz 11 0.229967 1 Xe py
11191
20 0.223013 1 Xe py 15 -0.195522 1 Xe pz
11193
Vector 26 Occ=2.000000D+00 E=-4.879185D-01
11194
MO Center= 1.2D-14, -1.3D-14, -1.1D-14, r^2= 1.8D+00
11195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11196
----- ------------ --------------- ----- ------------ ---------------
11197
18 0.763070 1 Xe pz 16 -0.504826 1 Xe px
11198
15 0.451974 1 Xe pz 13 -0.299014 1 Xe px
11199
17 0.207122 1 Xe py 12 0.202567 1 Xe pz
11200
21 0.196441 1 Xe pz
11202
Vector 27 Occ=2.000000D+00 E=-4.879185D-01
11203
MO Center= 3.3D-14, 1.4D-14, 1.9D-14, r^2= 1.8D+00
11204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11205
----- ------------ --------------- ----- ------------ ---------------
11206
16 0.777542 1 Xe px 13 0.460546 1 Xe px
11207
18 0.434491 1 Xe pz 17 0.294400 1 Xe py
11208
15 0.257353 1 Xe pz 10 0.206408 1 Xe px
11209
19 0.200167 1 Xe px 14 0.174376 1 Xe py
11211
Vector 28 Occ=0.000000D+00 E= 2.584328D-01
11212
MO Center= 1.6D-14, 1.7D-15, 4.6D-14, r^2= 4.2D+00
11213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11214
----- ------------ --------------- ----- ------------ ---------------
11215
6 5.085048 1 Xe s 5 1.747408 1 Xe s
11216
34 -1.295345 1 Xe dxx 37 -1.295345 1 Xe dyy
11217
39 -1.295345 1 Xe dzz 4 0.704659 1 Xe s
11218
28 0.662755 1 Xe dxx 31 0.662755 1 Xe dyy
11219
33 0.662755 1 Xe dzz 3 -0.387742 1 Xe s
11221
Vector 29 Occ=0.000000D+00 E= 3.217571D-01
11222
MO Center= -1.8D-14, 1.6D-14, 1.1D-14, r^2= 5.0D+00
11223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11224
----- ------------ --------------- ----- ------------ ---------------
11225
19 -1.244309 1 Xe px 16 1.133971 1 Xe px
11226
20 0.480950 1 Xe py 13 0.455627 1 Xe px
11227
17 -0.438303 1 Xe py 10 0.193599 1 Xe px
11228
14 -0.176109 1 Xe py
11230
Vector 30 Occ=0.000000D+00 E= 3.217571D-01
11231
MO Center= 2.1D-15, -4.3D-15, 6.1D-17, r^2= 5.0D+00
11232
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11233
----- ------------ --------------- ----- ------------ ---------------
11234
20 -1.247901 1 Xe py 17 1.137245 1 Xe py
11235
19 -0.473841 1 Xe px 14 0.456943 1 Xe py
11236
16 0.431824 1 Xe px 11 0.194158 1 Xe py
11237
13 0.173506 1 Xe px
11239
Vector 31 Occ=0.000000D+00 E= 3.217571D-01
11240
MO Center= -6.5D-15, -1.6D-15, -4.7D-14, r^2= 5.0D+00
11241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11242
----- ------------ --------------- ----- ------------ ---------------
11243
21 -1.330440 1 Xe pz 18 1.212465 1 Xe pz
11244
15 0.487166 1 Xe pz 12 0.207000 1 Xe pz
11246
Vector 32 Occ=0.000000D+00 E= 4.497144D-01
11247
MO Center= 1.2D-15, 2.0D-15, 3.9D-16, r^2= 1.9D+00
11248
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11249
----- ------------ --------------- ----- ------------ ---------------
11250
38 1.645596 1 Xe dyz 32 0.554549 1 Xe dyz
11251
36 0.460870 1 Xe dxz 35 0.420835 1 Xe dxy
11252
34 0.260835 1 Xe dxx 26 -0.195870 1 Xe dyz
11253
39 -0.157708 1 Xe dzz 30 0.155309 1 Xe dxz
11255
Vector 33 Occ=0.000000D+00 E= 4.497144D-01
11256
MO Center= 6.3D-15, -5.0D-15, 3.7D-15, r^2= 1.9D+00
11257
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11258
----- ------------ --------------- ----- ------------ ---------------
11259
35 1.481152 1 Xe dxy 36 -1.029305 1 Xe dxz
11260
29 0.499133 1 Xe dxy 30 -0.346865 1 Xe dxz
11261
23 -0.176297 1 Xe dxy
11263
Vector 34 Occ=0.000000D+00 E= 4.497144D-01
11264
MO Center= 2.3D-15, 2.1D-15, 2.5D-16, r^2= 1.9D+00
11265
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11266
----- ------------ --------------- ----- ------------ ---------------
11267
37 0.994642 1 Xe dyy 34 -0.708146 1 Xe dxx
11268
36 0.345485 1 Xe dxz 31 0.335184 1 Xe dyy
11269
39 -0.286496 1 Xe dzz 28 -0.238638 1 Xe dxx
11270
38 0.198658 1 Xe dyz
11272
Vector 35 Occ=0.000000D+00 E= 4.497144D-01
11273
MO Center= 5.2D-15, -1.9D-15, -1.5D-14, r^2= 1.9D+00
11274
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11275
----- ------------ --------------- ----- ------------ ---------------
11276
39 0.919273 1 Xe dzz 36 0.699909 1 Xe dxz
11277
34 -0.619364 1 Xe dxx 35 0.420080 1 Xe dxy
11278
33 0.309785 1 Xe dzz 37 -0.299908 1 Xe dyy
11279
30 0.235862 1 Xe dxz 28 -0.208719 1 Xe dxx
11281
Vector 36 Occ=0.000000D+00 E= 4.497144D-01
11282
MO Center= -5.5D-14, -8.4D-15, -3.9D-15, r^2= 1.9D+00
11283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11284
----- ------------ --------------- ----- ------------ ---------------
11285
36 1.193093 1 Xe dxz 35 0.870155 1 Xe dxy
11286
38 -0.744754 1 Xe dyz 30 0.402060 1 Xe dxz
11287
39 -0.386529 1 Xe dzz 34 0.367232 1 Xe dxx
11288
29 0.293233 1 Xe dxy 32 -0.250975 1 Xe dyz
11290
Vector 37 Occ=0.000000D+00 E= 1.388637D+00
11291
MO Center= 9.6D-18, 2.8D-17, -2.9D-17, r^2= 2.7D+00
11292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11293
----- ------------ --------------- ----- ------------ ---------------
11294
6 5.746958 1 Xe s 34 -2.753413 1 Xe dxx
11295
37 -2.753413 1 Xe dyy 39 -2.753413 1 Xe dzz
11296
28 1.637004 1 Xe dxx 31 1.637004 1 Xe dyy
11297
33 1.637004 1 Xe dzz 4 1.509025 1 Xe s
11301
Task times cpu: 32.3s wall: 32.3s
11304
NWChem Input Module
11305
-------------------
11308
xc_inp: hfexch multiplicative factor not found.
11309
cm06-2x uses PW91LDA as defaults.These defaults cannot be changed
11315
int_init: cando_txs set to always be F
11316
Caching 1-el integrals
11318
General Information
11319
-------------------
11320
SCF calculation type: DFT
11321
Wavefunction type: closed shell.
11323
No. of electrons : 54
11324
Alpha electrons : 27
11325
Beta electrons : 27
11327
Spin multiplicity: 1
11328
Use of symmetry is: off; symmetry adaption is: off
11329
Maximum number of iterations: 30
11330
AO basis - number of functions: 39
11331
number of shells: 14
11332
Convergence on energy requested: 1.00D-06
11333
Convergence on density requested: 1.00D-05
11334
Convergence on gradient requested: 5.00D-04
11338
Hartree-Fock (Exact) Exchange 1.000
11339
M06-2X Correlation Potential 1.000 non-local
11343
Grid used for XC integration: medium
11344
Radial quadrature: Mura-Knowles
11345
Angular quadrature: Lebedev.
11346
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11347
--- ---------- --------- --------- ---------
11348
Xe 1.40 123 6.0 590
11349
Grid pruning is: on
11350
Number of quadrature shells: 123
11351
Spatial weights used: Erf1
11353
Convergence Information
11354
-----------------------
11355
Convergence aids based upon iterative change in
11356
total energy or number of iterations.
11357
Levelshifting, if invoked, occurs when the
11358
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11359
DIIS, if invoked, will attempt to extrapolate
11360
using up to (NFOCK): 10 stored Fock matrices.
11362
Damping( 0%) Levelshifting(0.5) DIIS
11363
--------------- ------------------- ---------------
11364
dE on: start ASAP start
11365
dE off: 2 iters 30 iters 30 iters
11368
Screening Tolerance Information
11369
-------------------------------
11370
Density screening/tol_rho: 1.00D-10
11371
AO Gaussian exp screening on grid/accAOfunc: 14
11372
CD Gaussian exp screening on grid/accCDfunc: 20
11373
XC Gaussian exp screening on grid/accXCfunc: 20
11374
Schwarz screening/accCoul: 1.00D-08
11377
Superposition of Atomic Density Guess
11378
-------------------------------------
11380
Sum of atomic energies: -7231.25406038
11382
Non-variational initial energy
11383
------------------------------
11385
Total energy = -7231.254059
11386
1-e energy = -9930.471514
11387
2-e energy = 2699.217456
11391
Time after variat. SCF: 1078.4
11392
Time prior to 1st pass: 1078.4
11394
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11395
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11396
Max. records in memory = 27 Max. recs in file = 56104
11399
Memory utilization after 1st SCF pass:
11400
Heap Space remaining (MW): 12.77 12774765
11401
Stack Space remaining (MW): 13.11 13106904
11403
convergence iter energy DeltaE RMS-Dens Diis-err time
11404
---------------- ----- ----------------- --------- --------- --------- ------
11405
d= 0,ls=0.0,diis 1 -7234.9822461437 -7.23D+03 4.71D-03 1.02D-02 1084.2
11407
d= 0,ls=0.0,diis 2 -7234.9831647997 -9.19D-04 8.37D-04 4.31D-04 1090.0
11408
d= 0,ls=0.0,diis 3 -7234.9831934625 -2.87D-05 8.23D-05 1.52D-06 1095.8
11409
d= 0,ls=0.0,diis 4 -7234.9831937015 -2.39D-07 1.50D-05 6.45D-08 1101.6
11410
d= 0,ls=0.0,diis 5 -7234.9831937109 -9.33D-09 1.48D-06 7.73D-10 1107.5
11413
Total DFT energy = -7234.983193710866
11414
One electron energy = -9932.351198630924
11415
Coulomb energy = 2880.012042692464
11416
Exchange-Corr. energy = -182.644037772406
11417
Nuclear repulsion energy = 0.000000000000
11419
Numeric. integr. density = 54.000000032859
11421
Total iterative time = 29.1s
11425
DFT Final Molecular Orbital Analysis
11426
------------------------------------
11428
Vector 17 Occ=2.000000D+00 E=-6.056863D+00
11429
MO Center= 4.4D-16, -2.5D-16, 2.8D-17, r^2= 1.9D-01
11430
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11431
----- ------------ --------------- ----- ------------ ---------------
11432
14 1.099202 1 Xe py 11 0.672813 1 Xe py
11433
15 -0.414952 1 Xe pz 12 -0.253989 1 Xe pz
11434
8 -0.196919 1 Xe py 13 0.197258 1 Xe px
11436
Vector 18 Occ=2.000000D+00 E=-6.056863D+00
11437
MO Center= 5.7D-16, 4.2D-17, -2.5D-16, r^2= 1.9D-01
11438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11439
----- ------------ --------------- ----- ------------ ---------------
11440
13 1.137044 1 Xe px 10 0.695976 1 Xe px
11441
14 -0.284567 1 Xe py 15 -0.213291 1 Xe pz
11442
7 -0.203698 1 Xe px 11 -0.174182 1 Xe py
11444
Vector 19 Occ=2.000000D+00 E=-2.826214D+00
11445
MO Center= -3.4D-16, -1.2D-16, 1.4D-16, r^2= 2.5D-01
11446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11447
----- ------------ --------------- ----- ------------ ---------------
11448
29 1.717539 1 Xe dxy 32 -0.731982 1 Xe dyz
11449
23 -0.682817 1 Xe dxy 26 0.291004 1 Xe dyz
11451
Vector 20 Occ=2.000000D+00 E=-2.826214D+00
11452
MO Center= -2.1D-17, 6.4D-17, -3.0D-17, r^2= 2.5D-01
11453
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11454
----- ------------ --------------- ----- ------------ ---------------
11455
32 1.715337 1 Xe dyz 29 0.724634 1 Xe dxy
11456
26 -0.681942 1 Xe dyz 23 -0.288082 1 Xe dxy
11457
30 -0.150602 1 Xe dxz
11459
Vector 21 Occ=2.000000D+00 E=-2.826214D+00
11460
MO Center= 3.1D-17, -6.7D-18, 2.9D-16, r^2= 2.5D-01
11461
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11462
----- ------------ --------------- ----- ------------ ---------------
11463
30 1.810179 1 Xe dxz 24 -0.719647 1 Xe dxz
11464
28 0.231243 1 Xe dxx 31 -0.195003 1 Xe dyy
11466
Vector 22 Occ=2.000000D+00 E=-2.826214D+00
11467
MO Center= -3.3D-16, -6.7D-17, -7.0D-17, r^2= 2.5D-01
11468
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11469
----- ------------ --------------- ----- ------------ ---------------
11470
28 1.002959 1 Xe dxx 31 -0.769753 1 Xe dyy
11471
30 -0.430751 1 Xe dxz 22 -0.398732 1 Xe dxx
11472
25 0.306019 1 Xe dyy 33 -0.233206 1 Xe dzz
11473
24 0.171248 1 Xe dxz
11475
Vector 23 Occ=2.000000D+00 E=-2.826214D+00
11476
MO Center= 5.6D-18, -1.0D-16, -3.2D-16, r^2= 2.5D-01
11477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11478
----- ------------ --------------- ----- ------------ ---------------
11479
33 1.052616 1 Xe dzz 31 -0.730186 1 Xe dyy
11480
27 -0.418473 1 Xe dzz 28 -0.322430 1 Xe dxx
11481
25 0.290290 1 Xe dyy
11483
Vector 24 Occ=2.000000D+00 E=-9.785004D-01
11484
MO Center= -1.2D-15, -3.1D-16, -1.1D-15, r^2= 1.2D+00
11485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11486
----- ------------ --------------- ----- ------------ ---------------
11487
5 0.699551 1 Xe s 4 0.507188 1 Xe s
11488
6 -0.490828 1 Xe s 3 -0.273988 1 Xe s
11490
Vector 25 Occ=2.000000D+00 E=-4.906557D-01
11491
MO Center= 1.8D-15, 8.4D-16, -9.5D-16, r^2= 1.7D+00
11492
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11493
----- ------------ --------------- ----- ------------ ---------------
11494
17 0.902993 1 Xe py 14 0.533650 1 Xe py
11495
16 0.276296 1 Xe px 11 0.239300 1 Xe py
11496
20 0.219953 1 Xe py 13 0.163285 1 Xe px
11498
Vector 26 Occ=2.000000D+00 E=-4.906557D-01
11499
MO Center= -4.0D-16, 2.7D-15, -4.7D-16, r^2= 1.7D+00
11500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11501
----- ------------ --------------- ----- ------------ ---------------
11502
18 0.727892 1 Xe pz 16 0.595560 1 Xe px
11503
15 0.430169 1 Xe pz 13 0.351964 1 Xe px
11504
12 0.192897 1 Xe pz 21 0.177302 1 Xe pz
11505
10 0.157828 1 Xe px
11507
Vector 27 Occ=2.000000D+00 E=-4.906557D-01
11508
MO Center= -6.8D-16, -7.8D-16, 1.0D-15, r^2= 1.7D+00
11509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11510
----- ------------ --------------- ----- ------------ ---------------
11511
16 0.683533 1 Xe px 18 -0.601590 1 Xe pz
11512
13 0.403954 1 Xe px 15 -0.355527 1 Xe pz
11513
17 -0.262910 1 Xe py 10 0.181141 1 Xe px
11514
19 0.166497 1 Xe px 12 -0.159426 1 Xe pz
11515
14 -0.155374 1 Xe py
11517
Vector 28 Occ=0.000000D+00 E= 2.747504D-01
11518
MO Center= -1.8D-14, -8.1D-15, -2.2D-14, r^2= 4.2D+00
11519
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11520
----- ------------ --------------- ----- ------------ ---------------
11521
6 5.069584 1 Xe s 5 1.749085 1 Xe s
11522
34 -1.286769 1 Xe dxx 37 -1.286769 1 Xe dyy
11523
39 -1.286769 1 Xe dzz 4 0.696858 1 Xe s
11524
28 0.657466 1 Xe dxx 31 0.657466 1 Xe dyy
11525
33 0.657466 1 Xe dzz 3 -0.386515 1 Xe s
11527
Vector 29 Occ=0.000000D+00 E= 3.222627D-01
11528
MO Center= -2.2D-15, 6.2D-15, 2.0D-14, r^2= 5.0D+00
11529
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11530
----- ------------ --------------- ----- ------------ ---------------
11531
21 1.305525 1 Xe pz 18 -1.180798 1 Xe pz
11532
15 -0.473372 1 Xe pz 20 0.290845 1 Xe py
11533
17 -0.263058 1 Xe py 12 -0.201194 1 Xe pz
11535
Vector 30 Occ=0.000000D+00 E= 3.222627D-01
11536
MO Center= 1.1D-14, 1.0D-14, 8.1D-15, r^2= 5.0D+00
11537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11538
----- ------------ --------------- ----- ------------ ---------------
11539
19 1.187012 1 Xe px 16 -1.073609 1 Xe px
11540
20 0.619488 1 Xe py 17 -0.560304 1 Xe py
11541
13 -0.430400 1 Xe px 14 -0.224621 1 Xe py
11542
10 -0.182930 1 Xe px
11544
Vector 31 Occ=0.000000D+00 E= 3.222627D-01
11545
MO Center= 2.4D-15, 2.8D-15, -7.3D-15, r^2= 5.0D+00
11546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11547
----- ------------ --------------- ----- ------------ ---------------
11548
20 1.152389 1 Xe py 17 -1.042293 1 Xe py
11549
19 -0.616430 1 Xe px 16 0.557538 1 Xe px
11550
14 -0.417846 1 Xe py 21 -0.297271 1 Xe pz
11551
18 0.268870 1 Xe pz 13 0.223512 1 Xe px
11552
11 -0.177594 1 Xe py
11554
Vector 32 Occ=0.000000D+00 E= 4.411736D-01
11555
MO Center= 1.0D-14, 3.9D-15, -3.2D-15, r^2= 1.9D+00
11556
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11557
----- ------------ --------------- ----- ------------ ---------------
11558
36 -1.305112 1 Xe dxz 35 1.187751 1 Xe dxy
11559
30 -0.441215 1 Xe dxz 29 0.401539 1 Xe dxy
11560
38 -0.281626 1 Xe dyz 39 -0.190869 1 Xe dzz
11561
24 0.155995 1 Xe dxz
11563
Vector 33 Occ=0.000000D+00 E= 4.411736D-01
11564
MO Center= -2.9D-15, -1.8D-14, -1.5D-16, r^2= 1.9D+00
11565
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11566
----- ------------ --------------- ----- ------------ ---------------
11567
36 0.926291 1 Xe dxz 37 0.773505 1 Xe dyy
11568
35 0.651933 1 Xe dxy 38 -0.457764 1 Xe dyz
11569
39 -0.451949 1 Xe dzz 34 -0.321555 1 Xe dxx
11570
30 0.313148 1 Xe dxz 31 0.261496 1 Xe dyy
11571
29 0.220397 1 Xe dxy 32 -0.154755 1 Xe dyz
11573
Vector 34 Occ=0.000000D+00 E= 4.411736D-01
11574
MO Center= -2.2D-15, 3.1D-15, 1.6D-15, r^2= 1.9D+00
11575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11576
----- ------------ --------------- ----- ------------ ---------------
11577
35 1.065770 1 Xe dxy 36 0.834380 1 Xe dxz
11578
37 -0.682623 1 Xe dyy 39 0.366284 1 Xe dzz
11579
29 0.360301 1 Xe dxy 34 0.316339 1 Xe dxx
11580
30 0.282076 1 Xe dxz 38 -0.268392 1 Xe dyz
11581
31 -0.230772 1 Xe dyy
11583
Vector 35 Occ=0.000000D+00 E= 4.411736D-01
11584
MO Center= 2.4D-16, -1.2D-17, 1.2D-18, r^2= 1.9D+00
11585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11586
----- ------------ --------------- ----- ------------ ---------------
11587
34 0.937458 1 Xe dxx 39 -0.823540 1 Xe dzz
11588
28 0.316923 1 Xe dxx 35 -0.292007 1 Xe dxy
11589
33 -0.278411 1 Xe dzz 38 -0.256226 1 Xe dyz
11591
Vector 36 Occ=0.000000D+00 E= 4.411736D-01
11592
MO Center= 1.3D-15, -1.9D-15, 5.8D-15, r^2= 1.9D+00
11593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11594
----- ------------ --------------- ----- ------------ ---------------
11595
38 1.696456 1 Xe dyz 32 0.573515 1 Xe dyz
11596
35 0.497601 1 Xe dxy 39 -0.220073 1 Xe dzz
11597
26 -0.202770 1 Xe dyz 36 0.182870 1 Xe dxz
11598
29 0.168222 1 Xe dxy
11600
Vector 37 Occ=0.000000D+00 E= 1.373036D+00
11601
MO Center= -1.1D-17, 1.2D-16, 4.8D-17, r^2= 2.7D+00
11602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11603
----- ------------ --------------- ----- ------------ ---------------
11604
6 5.776659 1 Xe s 34 -2.764869 1 Xe dxx
11605
37 -2.764869 1 Xe dyy 39 -2.764869 1 Xe dzz
11606
28 1.665111 1 Xe dxx 31 1.665111 1 Xe dyy
11607
33 1.665111 1 Xe dzz 4 1.555548 1 Xe s
11611
Task times cpu: 32.3s wall: 32.3s
11614
NWChem Input Module
11615
-------------------
11618
xc_inp: hfexch multiplicative factor not found.
11619
cm06-hf uses PW91LDA as defaults.These defaults cannot be changed
11625
int_init: cando_txs set to always be F
11626
Caching 1-el integrals
11628
General Information
11629
-------------------
11630
SCF calculation type: DFT
11631
Wavefunction type: closed shell.
11633
No. of electrons : 54
11634
Alpha electrons : 27
11635
Beta electrons : 27
11637
Spin multiplicity: 1
11638
Use of symmetry is: off; symmetry adaption is: off
11639
Maximum number of iterations: 30
11640
AO basis - number of functions: 39
11641
number of shells: 14
11642
Convergence on energy requested: 1.00D-06
11643
Convergence on density requested: 1.00D-05
11644
Convergence on gradient requested: 5.00D-04
11648
Hartree-Fock (Exact) Exchange 1.000
11649
M06-HF Correlation Potential 1.000 non-local
11653
Grid used for XC integration: medium
11654
Radial quadrature: Mura-Knowles
11655
Angular quadrature: Lebedev.
11656
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11657
--- ---------- --------- --------- ---------
11658
Xe 1.40 123 6.0 590
11659
Grid pruning is: on
11660
Number of quadrature shells: 123
11661
Spatial weights used: Erf1
11663
Convergence Information
11664
-----------------------
11665
Convergence aids based upon iterative change in
11666
total energy or number of iterations.
11667
Levelshifting, if invoked, occurs when the
11668
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11669
DIIS, if invoked, will attempt to extrapolate
11670
using up to (NFOCK): 10 stored Fock matrices.
11672
Damping( 0%) Levelshifting(0.5) DIIS
11673
--------------- ------------------- ---------------
11674
dE on: start ASAP start
11675
dE off: 2 iters 30 iters 30 iters
11678
Screening Tolerance Information
11679
-------------------------------
11680
Density screening/tol_rho: 1.00D-10
11681
AO Gaussian exp screening on grid/accAOfunc: 14
11682
CD Gaussian exp screening on grid/accCDfunc: 20
11683
XC Gaussian exp screening on grid/accXCfunc: 20
11684
Schwarz screening/accCoul: 1.00D-08
11687
Superposition of Atomic Density Guess
11688
-------------------------------------
11690
Sum of atomic energies: -7231.25406038
11692
Non-variational initial energy
11693
------------------------------
11695
Total energy = -7231.254059
11696
1-e energy = -9930.471514
11697
2-e energy = 2699.217456
11701
Time after variat. SCF: 1110.7
11702
Time prior to 1st pass: 1110.7
11704
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
11705
Record size in doubles = 12289 No. of grid_pts per rec = 3070
11706
Max. records in memory = 27 Max. recs in file = 56104
11709
Memory utilization after 1st SCF pass:
11710
Heap Space remaining (MW): 12.77 12774765
11711
Stack Space remaining (MW): 13.11 13106904
11713
convergence iter energy DeltaE RMS-Dens Diis-err time
11714
---------------- ----- ----------------- --------- --------- --------- ------
11715
d= 0,ls=0.0,diis 1 -7235.4455944440 -7.24D+03 1.11D-02 2.31D-02 1116.5
11717
d= 0,ls=0.0,diis 2 -7235.4491288580 -3.53D-03 1.77D-03 1.24D-03 1122.3
11718
d= 0,ls=0.0,diis 3 -7235.4492301937 -1.01D-04 4.88D-04 2.19D-05 1128.1
11719
d= 0,ls=0.0,diis 4 -7235.4492340894 -3.90D-06 8.91D-05 1.18D-06 1133.9
11720
d= 0,ls=0.0,diis 5 -7235.4492342355 -1.46D-07 1.23D-05 1.74D-08 1139.7
11721
d= 0,ls=0.0,diis 6 -7235.4492342382 -2.70D-09 4.81D-07 5.82D-11 1145.5
11724
Total DFT energy = -7235.449234238193
11725
One electron energy = -9933.286539402572
11726
Coulomb energy = 2880.969421670350
11727
Exchange-Corr. energy = -183.132116505971
11728
Nuclear repulsion energy = 0.000000000000
11730
Numeric. integr. density = 54.000000027495
11732
Total iterative time = 34.9s
11736
DFT Final Molecular Orbital Analysis
11737
------------------------------------
11739
Vector 17 Occ=2.000000D+00 E=-6.047922D+00
11740
MO Center= 4.6D-16, 1.2D-16, -4.3D-16, r^2= 1.9D-01
11741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11742
----- ------------ --------------- ----- ------------ ---------------
11743
14 1.045165 1 Xe py 11 0.640420 1 Xe py
11744
13 -0.557162 1 Xe px 10 -0.341399 1 Xe px
11745
8 -0.187511 1 Xe py
11747
Vector 18 Occ=2.000000D+00 E=-6.047922D+00
11748
MO Center= 9.1D-17, -3.2D-16, 3.3D-16, r^2= 1.9D-01
11749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11750
----- ------------ --------------- ----- ------------ ---------------
11751
13 0.866338 1 Xe px 15 -0.620433 1 Xe pz
11752
10 0.530845 1 Xe px 14 0.529416 1 Xe py
11753
12 -0.380168 1 Xe pz 11 0.324397 1 Xe py
11754
7 -0.155428 1 Xe px
11756
Vector 19 Occ=2.000000D+00 E=-2.817139D+00
11757
MO Center= 1.6D-16, 1.9D-16, 2.2D-16, r^2= 2.5D-01
11758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11759
----- ------------ --------------- ----- ------------ ---------------
11760
32 1.354500 1 Xe dyz 29 1.258198 1 Xe dxy
11761
26 -0.539047 1 Xe dyz 23 -0.500722 1 Xe dxy
11762
30 0.231683 1 Xe dxz
11764
Vector 20 Occ=2.000000D+00 E=-2.817139D+00
11765
MO Center= -2.6D-16, -7.7D-17, 1.4D-16, r^2= 2.5D-01
11766
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11767
----- ------------ --------------- ----- ------------ ---------------
11768
29 1.331687 1 Xe dxy 32 -1.104155 1 Xe dyz
11769
30 -0.667438 1 Xe dxz 23 -0.529968 1 Xe dxy
11770
26 0.439418 1 Xe dyz 24 0.265619 1 Xe dxz
11772
Vector 21 Occ=2.000000D+00 E=-2.817139D+00
11773
MO Center= -1.1D-16, 4.3D-17, 2.9D-16, r^2= 2.5D-01
11774
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11775
----- ------------ --------------- ----- ------------ ---------------
11776
30 1.727758 1 Xe dxz 24 -0.687592 1 Xe dxz
11777
32 -0.611028 1 Xe dyz 29 0.346939 1 Xe dxy
11778
26 0.243169 1 Xe dyz
11780
Vector 22 Occ=2.000000D+00 E=-2.817139D+00
11781
MO Center= -4.4D-16, 3.6D-16, -2.4D-17, r^2= 2.5D-01
11782
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11783
----- ------------ --------------- ----- ------------ ---------------
11784
31 0.991509 1 Xe dyy 28 -0.843016 1 Xe dxx
11785
25 -0.394589 1 Xe dyy 22 0.335493 1 Xe dxx
11786
32 -0.213106 1 Xe dyz
11788
Vector 23 Occ=2.000000D+00 E=-2.817139D+00
11789
MO Center= 1.4D-17, 9.1D-17, 7.2D-16, r^2= 2.5D-01
11790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11791
----- ------------ --------------- ----- ------------ ---------------
11792
33 1.064123 1 Xe dzz 28 -0.668454 1 Xe dxx
11793
27 -0.423486 1 Xe dzz 31 -0.395669 1 Xe dyy
11794
22 0.266023 1 Xe dxx 25 0.157463 1 Xe dyy
11796
Vector 24 Occ=2.000000D+00 E=-9.958894D-01
11797
MO Center= -9.8D-16, 2.2D-16, -3.3D-16, r^2= 1.2D+00
11798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11799
----- ------------ --------------- ----- ------------ ---------------
11800
5 0.683427 1 Xe s 4 0.565339 1 Xe s
11801
6 -0.440793 1 Xe s 3 -0.278226 1 Xe s
11803
Vector 25 Occ=2.000000D+00 E=-5.012943D-01
11804
MO Center= -8.0D-15, 7.3D-15, -1.3D-15, r^2= 1.7D+00
11805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11806
----- ------------ --------------- ----- ------------ ---------------
11807
18 0.809307 1 Xe pz 17 -0.490577 1 Xe py
11808
15 0.477207 1 Xe pz 14 -0.289268 1 Xe py
11809
12 0.214249 1 Xe pz 16 0.190776 1 Xe px
11810
21 0.177050 1 Xe pz
11812
Vector 26 Occ=2.000000D+00 E=-5.012943D-01
11813
MO Center= -8.0D-16, -2.2D-15, -1.2D-15, r^2= 1.7D+00
11814
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11815
----- ------------ --------------- ----- ------------ ---------------
11816
17 0.695749 1 Xe py 16 0.608729 1 Xe px
11817
14 0.410247 1 Xe py 13 0.358936 1 Xe px
11818
18 0.278247 1 Xe pz 11 0.184186 1 Xe py
11819
15 0.164068 1 Xe pz 10 0.161149 1 Xe px
11820
20 0.152207 1 Xe py
11822
Vector 27 Occ=2.000000D+00 E=-5.012943D-01
11823
MO Center= -2.0D-15, 5.7D-15, -3.9D-15, r^2= 1.7D+00
11824
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11825
----- ------------ --------------- ----- ------------ ---------------
11826
16 0.724633 1 Xe px 17 -0.455309 1 Xe py
11827
18 -0.446810 1 Xe pz 13 0.427279 1 Xe px
11828
14 -0.268472 1 Xe py 15 -0.263461 1 Xe pz
11829
10 0.191833 1 Xe px 19 0.158526 1 Xe px
11831
Vector 28 Occ=0.000000D+00 E= 3.026493D-01
11832
MO Center= 1.7D-15, 8.0D-15, -9.6D-15, r^2= 4.2D+00
11833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11834
----- ------------ --------------- ----- ------------ ---------------
11835
6 4.960208 1 Xe s 5 1.770589 1 Xe s
11836
34 -1.234200 1 Xe dxx 37 -1.234200 1 Xe dyy
11837
39 -1.234200 1 Xe dzz 4 0.677758 1 Xe s
11838
28 0.631991 1 Xe dxx 31 0.631991 1 Xe dyy
11839
33 0.631991 1 Xe dzz 3 -0.387808 1 Xe s
11841
Vector 29 Occ=0.000000D+00 E= 3.355978D-01
11842
MO Center= -2.0D-14, -1.2D-15, -1.7D-15, r^2= 5.1D+00
11843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11844
----- ------------ --------------- ----- ------------ ---------------
11845
20 1.332416 1 Xe py 17 -1.188331 1 Xe py
11846
14 -0.474961 1 Xe py 11 -0.202002 1 Xe py
11847
21 -0.172120 1 Xe pz 18 0.153507 1 Xe pz
11849
Vector 30 Occ=0.000000D+00 E= 3.355978D-01
11850
MO Center= -1.2D-15, -5.6D-16, 1.2D-14, r^2= 5.1D+00
11851
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11852
----- ------------ --------------- ----- ------------ ---------------
11853
21 1.319469 1 Xe pz 18 -1.176784 1 Xe pz
11854
15 -0.470346 1 Xe pz 12 -0.200039 1 Xe pz
11855
19 0.185839 1 Xe px 20 0.171809 1 Xe py
11856
16 -0.165743 1 Xe px 17 -0.153230 1 Xe py
11858
Vector 31 Occ=0.000000D+00 E= 3.355978D-01
11859
MO Center= 1.7D-15, -9.0D-15, 5.1D-15, r^2= 5.1D+00
11860
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11861
----- ------------ --------------- ----- ------------ ---------------
11862
19 1.330572 1 Xe px 16 -1.186686 1 Xe px
11863
13 -0.474304 1 Xe px 10 -0.201722 1 Xe px
11864
21 -0.185552 1 Xe pz 18 0.165486 1 Xe pz
11866
Vector 32 Occ=0.000000D+00 E= 4.356050D-01
11867
MO Center= 4.1D-15, -1.7D-14, 4.6D-15, r^2= 1.9D+00
11868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11869
----- ------------ --------------- ----- ------------ ---------------
11870
37 0.945156 1 Xe dyy 34 -0.654274 1 Xe dxx
11871
38 -0.508824 1 Xe dyz 35 -0.437481 1 Xe dxy
11872
31 0.322251 1 Xe dyy 39 -0.290882 1 Xe dzz
11873
28 -0.223074 1 Xe dxx 36 0.204950 1 Xe dxz
11874
32 -0.173483 1 Xe dyz
11876
Vector 33 Occ=0.000000D+00 E= 4.356050D-01
11877
MO Center= 2.3D-14, 8.8D-15, -9.3D-16, r^2= 1.9D+00
11878
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11879
----- ------------ --------------- ----- ------------ ---------------
11880
35 1.385016 1 Xe dxy 36 -1.051811 1 Xe dxz
11881
29 0.472221 1 Xe dxy 30 -0.358615 1 Xe dxz
11882
34 -0.267959 1 Xe dxx 37 0.259859 1 Xe dyy
11883
23 -0.167263 1 Xe dxy
11885
Vector 34 Occ=0.000000D+00 E= 4.356050D-01
11886
MO Center= 4.5D-15, 1.7D-15, 1.6D-15, r^2= 1.9D+00
11887
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11888
----- ------------ --------------- ----- ------------ ---------------
11889
36 1.446307 1 Xe dxz 35 1.004939 1 Xe dxy
11890
30 0.493118 1 Xe dxz 38 0.390954 1 Xe dyz
11891
29 0.342634 1 Xe dxy 24 -0.174665 1 Xe dxz
11893
Vector 35 Occ=0.000000D+00 E= 4.356050D-01
11894
MO Center= -2.3D-15, -2.2D-15, -2.7D-15, r^2= 1.9D+00
11895
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11896
----- ------------ --------------- ----- ------------ ---------------
11897
39 0.941497 1 Xe dzz 34 -0.765166 1 Xe dxx
11898
38 0.463500 1 Xe dyz 33 0.321003 1 Xe dzz
11899
35 -0.285426 1 Xe dxy 28 -0.260883 1 Xe dxx
11900
37 -0.176331 1 Xe dyy 32 0.158030 1 Xe dyz
11902
Vector 36 Occ=0.000000D+00 E= 4.356050D-01
11903
MO Center= -1.1D-17, 8.8D-16, -1.4D-15, r^2= 1.9D+00
11904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11905
----- ------------ --------------- ----- ------------ ---------------
11906
38 1.636088 1 Xe dyz 32 0.557824 1 Xe dyz
11907
39 -0.360746 1 Xe dzz 35 -0.321372 1 Xe dxy
11908
37 0.314228 1 Xe dyy 36 -0.249327 1 Xe dxz
11909
26 -0.197584 1 Xe dyz
11911
Vector 37 Occ=0.000000D+00 E= 1.350675D+00
11912
MO Center= -2.2D-16, -1.2D-16, -3.4D-16, r^2= 2.8D+00
11913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
11914
----- ------------ --------------- ----- ------------ ---------------
11915
6 5.890815 1 Xe s 34 -2.798972 1 Xe dxx
11916
37 -2.798972 1 Xe dyy 39 -2.798972 1 Xe dzz
11917
28 1.710425 1 Xe dxx 31 1.710425 1 Xe dyy
11918
33 1.710425 1 Xe dzz 4 1.626061 1 Xe s
11922
Task times cpu: 38.1s wall: 38.1s
11925
NWChem Input Module
11926
-------------------
11929
xc_inp: hfexch multiplicative factor not found.
11930
cm08-hx uses PW91LDA as defaults.These defaults cannot be changed
11936
int_init: cando_txs set to always be F
11937
Caching 1-el integrals
11939
General Information
11940
-------------------
11941
SCF calculation type: DFT
11942
Wavefunction type: closed shell.
11944
No. of electrons : 54
11945
Alpha electrons : 27
11946
Beta electrons : 27
11948
Spin multiplicity: 1
11949
Use of symmetry is: off; symmetry adaption is: off
11950
Maximum number of iterations: 30
11951
AO basis - number of functions: 39
11952
number of shells: 14
11953
Convergence on energy requested: 1.00D-06
11954
Convergence on density requested: 1.00D-05
11955
Convergence on gradient requested: 5.00D-04
11959
Hartree-Fock (Exact) Exchange 1.000
11960
M08-HX Correlation Potential 1.000 non-local
11964
Grid used for XC integration: medium
11965
Radial quadrature: Mura-Knowles
11966
Angular quadrature: Lebedev.
11967
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
11968
--- ---------- --------- --------- ---------
11969
Xe 1.40 123 6.0 590
11970
Grid pruning is: on
11971
Number of quadrature shells: 123
11972
Spatial weights used: Erf1
11974
Convergence Information
11975
-----------------------
11976
Convergence aids based upon iterative change in
11977
total energy or number of iterations.
11978
Levelshifting, if invoked, occurs when the
11979
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
11980
DIIS, if invoked, will attempt to extrapolate
11981
using up to (NFOCK): 10 stored Fock matrices.
11983
Damping( 0%) Levelshifting(0.5) DIIS
11984
--------------- ------------------- ---------------
11985
dE on: start ASAP start
11986
dE off: 2 iters 30 iters 30 iters
11989
Screening Tolerance Information
11990
-------------------------------
11991
Density screening/tol_rho: 1.00D-10
11992
AO Gaussian exp screening on grid/accAOfunc: 14
11993
CD Gaussian exp screening on grid/accCDfunc: 20
11994
XC Gaussian exp screening on grid/accXCfunc: 20
11995
Schwarz screening/accCoul: 1.00D-08
11998
Superposition of Atomic Density Guess
11999
-------------------------------------
12001
Sum of atomic energies: -7231.25406038
12003
Non-variational initial energy
12004
------------------------------
12006
Total energy = -7231.254059
12007
1-e energy = -9930.471514
12008
2-e energy = 2699.217456
12012
Time after variat. SCF: 1148.7
12013
Time prior to 1st pass: 1148.7
12015
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12016
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12017
Max. records in memory = 27 Max. recs in file = 56104
12020
Memory utilization after 1st SCF pass:
12021
Heap Space remaining (MW): 12.77 12774765
12022
Stack Space remaining (MW): 13.11 13106904
12024
convergence iter energy DeltaE RMS-Dens Diis-err time
12025
---------------- ----- ----------------- --------- --------- --------- ------
12026
d= 0,ls=0.0,diis 1 -7233.1467932541 -7.23D+03 1.35D-02 7.17D-02 1154.4
12028
d= 0,ls=0.0,diis 2 -7233.1511902683 -4.40D-03 2.24D-03 1.30D-03 1160.1
12029
d= 0,ls=0.0,diis 3 -7233.1512968533 -1.07D-04 2.58D-04 1.86D-05 1165.8
12030
d= 0,ls=0.0,diis 4 -7233.1512990526 -2.20D-06 3.91D-05 8.52D-07 1171.5
12031
d= 0,ls=0.0,diis 5 -7233.1512991228 -7.02D-08 7.24D-06 2.09D-08 1177.2
12034
Total DFT energy = -7233.151299122826
12035
One electron energy = -9932.438919268972
12036
Coulomb energy = 2880.111754649010
12037
Exchange-Corr. energy = -180.824134502863
12038
Nuclear repulsion energy = 0.000000000000
12040
Numeric. integr. density = 54.000000030101
12042
Total iterative time = 28.5s
12046
DFT Final Molecular Orbital Analysis
12047
------------------------------------
12049
Vector 17 Occ=2.000000D+00 E=-6.068277D+00
12050
MO Center= -4.5D-16, -6.9D-17, -4.5D-16, r^2= 1.9D-01
12051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12052
----- ------------ --------------- ----- ------------ ---------------
12053
15 0.989723 1 Xe pz 13 -0.659067 1 Xe px
12054
12 0.605213 1 Xe pz 10 -0.403018 1 Xe px
12055
9 -0.177112 1 Xe pz
12057
Vector 18 Occ=2.000000D+00 E=-6.068277D+00
12058
MO Center= 1.2D-16, -2.1D-16, -1.3D-17, r^2= 1.9D-01
12059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12060
----- ------------ --------------- ----- ------------ ---------------
12061
14 1.170792 1 Xe py 11 0.715936 1 Xe py
12062
13 0.226532 1 Xe px 8 -0.209514 1 Xe py
12064
Vector 19 Occ=2.000000D+00 E=-2.816459D+00
12065
MO Center= -7.4D-17, -1.1D-16, -2.5D-17, r^2= 2.5D-01
12066
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12067
----- ------------ --------------- ----- ------------ ---------------
12068
29 1.316871 1 Xe dxy 32 -1.039860 1 Xe dyz
12069
30 -0.816766 1 Xe dxz 23 -0.523409 1 Xe dxy
12070
26 0.413307 1 Xe dyz 24 0.324635 1 Xe dxz
12072
Vector 20 Occ=2.000000D+00 E=-2.816459D+00
12073
MO Center= -1.0D-16, 2.3D-16, -1.6D-16, r^2= 2.5D-01
12074
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12075
----- ------------ --------------- ----- ------------ ---------------
12076
29 1.286538 1 Xe dxy 32 1.283225 1 Xe dyz
12077
23 -0.511353 1 Xe dxy 26 -0.510036 1 Xe dyz
12078
30 0.434691 1 Xe dxz 24 -0.172774 1 Xe dxz
12080
Vector 21 Occ=2.000000D+00 E=-2.816459D+00
12081
MO Center= 1.5D-16, -1.7D-16, 3.0D-16, r^2= 2.5D-01
12082
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12083
----- ------------ --------------- ----- ------------ ---------------
12084
30 1.605316 1 Xe dxz 32 -0.874722 1 Xe dyz
12085
24 -0.638056 1 Xe dxz 26 0.347671 1 Xe dyz
12086
29 0.321333 1 Xe dxy
12088
Vector 22 Occ=2.000000D+00 E=-2.816459D+00
12089
MO Center= 9.3D-16, 2.4D-16, -2.6D-16, r^2= 2.5D-01
12090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12091
----- ------------ --------------- ----- ------------ ---------------
12092
28 1.055811 1 Xe dxx 31 -0.688842 1 Xe dyy
12093
22 -0.419647 1 Xe dxx 33 -0.366968 1 Xe dzz
12094
25 0.273790 1 Xe dyy 30 0.212301 1 Xe dxz
12096
Vector 23 Occ=2.000000D+00 E=-2.816459D+00
12097
MO Center= -1.5D-17, 6.3D-16, 1.6D-15, r^2= 2.5D-01
12098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12099
----- ------------ --------------- ----- ------------ ---------------
12100
33 1.014314 1 Xe dzz 31 -0.819809 1 Xe dyy
12101
27 -0.403154 1 Xe dzz 25 0.325845 1 Xe dyy
12102
28 -0.194504 1 Xe dxx
12104
Vector 24 Occ=2.000000D+00 E=-9.767326D-01
12105
MO Center= -2.8D-15, -1.9D-15, -2.9D-15, r^2= 1.2D+00
12106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12107
----- ------------ --------------- ----- ------------ ---------------
12108
5 0.699762 1 Xe s 4 0.459487 1 Xe s
12109
6 -0.364388 1 Xe s 3 -0.268260 1 Xe s
12111
Vector 25 Occ=2.000000D+00 E=-4.956669D-01
12112
MO Center= 5.5D-15, 1.7D-15, 5.4D-16, r^2= 1.7D+00
12113
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12114
----- ------------ --------------- ----- ------------ ---------------
12115
17 0.927590 1 Xe py 14 0.544458 1 Xe py
12116
11 0.243568 1 Xe py 16 -0.232987 1 Xe px
12117
20 0.214197 1 Xe py
12119
Vector 26 Occ=2.000000D+00 E=-4.956669D-01
12120
MO Center= 1.0D-14, -3.9D-15, 1.0D-14, r^2= 1.7D+00
12121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12122
----- ------------ --------------- ----- ------------ ---------------
12123
18 0.855887 1 Xe pz 15 0.502371 1 Xe pz
12124
16 0.419323 1 Xe px 13 0.246126 1 Xe px
12125
12 0.224740 1 Xe pz 21 0.197639 1 Xe pz
12127
Vector 27 Occ=2.000000D+00 E=-4.956669D-01
12128
MO Center= 8.8D-15, 2.3D-14, -1.2D-14, r^2= 1.7D+00
12129
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12130
----- ------------ --------------- ----- ------------ ---------------
12131
16 0.827750 1 Xe px 13 0.485855 1 Xe px
12132
18 -0.426806 1 Xe pz 15 -0.250518 1 Xe pz
12133
17 0.218978 1 Xe py 10 0.217352 1 Xe px
12134
19 0.191142 1 Xe px
12136
Vector 28 Occ=0.000000D+00 E= 2.872453D-01
12137
MO Center= -2.9D-12, -1.4D-13, -1.2D-12, r^2= 4.4D+00
12138
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12139
----- ------------ --------------- ----- ------------ ---------------
12140
6 5.339178 1 Xe s 5 1.667384 1 Xe s
12141
34 -1.417008 1 Xe dxx 37 -1.417008 1 Xe dyy
12142
39 -1.417008 1 Xe dzz 4 0.781831 1 Xe s
12143
28 0.743102 1 Xe dxx 31 0.743102 1 Xe dyy
12144
33 0.743102 1 Xe dzz 3 -0.381260 1 Xe s
12146
Vector 29 Occ=0.000000D+00 E= 3.114205D-01
12147
MO Center= 3.0D-14, -3.0D-14, -3.1D-15, r^2= 5.0D+00
12148
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12149
----- ------------ --------------- ----- ------------ ---------------
12150
20 1.329175 1 Xe py 17 -1.193685 1 Xe py
12151
14 -0.475614 1 Xe py 11 -0.201621 1 Xe py
12153
Vector 30 Occ=0.000000D+00 E= 3.114205D-01
12154
MO Center= 2.3D-13, 6.6D-14, -3.7D-13, r^2= 5.0D+00
12155
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12156
----- ------------ --------------- ----- ------------ ---------------
12157
21 1.143522 1 Xe pz 18 -1.026957 1 Xe pz
12158
19 -0.679492 1 Xe px 16 0.610227 1 Xe px
12159
15 -0.409183 1 Xe pz 13 0.243140 1 Xe px
12160
20 -0.177431 1 Xe py 12 -0.173460 1 Xe pz
12161
17 0.159344 1 Xe py
12163
Vector 31 Occ=0.000000D+00 E= 3.114205D-01
12164
MO Center= 2.6D-12, 8.1D-14, 1.6D-12, r^2= 5.0D+00
12165
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12166
----- ------------ --------------- ----- ------------ ---------------
12167
19 1.149282 1 Xe px 16 -1.032129 1 Xe px
12168
21 0.690897 1 Xe pz 18 -0.620470 1 Xe pz
12169
13 -0.411244 1 Xe px 15 -0.247221 1 Xe pz
12170
10 -0.174334 1 Xe px
12172
Vector 32 Occ=0.000000D+00 E= 4.233446D-01
12173
MO Center= -1.3D-15, 1.3D-15, 1.5D-15, r^2= 1.9D+00
12174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12175
----- ------------ --------------- ----- ------------ ---------------
12176
36 0.999144 1 Xe dxz 35 0.794720 1 Xe dxy
12177
34 0.737060 1 Xe dxx 37 -0.385540 1 Xe dyy
12178
39 -0.351519 1 Xe dzz 30 0.336972 1 Xe dxz
12179
29 0.268028 1 Xe dxy 28 0.248581 1 Xe dxx
12180
38 0.209189 1 Xe dyz
12182
Vector 33 Occ=0.000000D+00 E= 4.233446D-01
12183
MO Center= -6.9D-16, 9.5D-16, -5.1D-15, r^2= 1.9D+00
12184
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12185
----- ------------ --------------- ----- ------------ ---------------
12186
38 1.751342 1 Xe dyz 32 0.590659 1 Xe dyz
12187
36 -0.395426 1 Xe dxz 26 -0.208702 1 Xe dyz
12188
35 0.179445 1 Xe dxy
12190
Vector 34 Occ=0.000000D+00 E= 4.233446D-01
12191
MO Center= -1.3D-15, -1.7D-15, 1.6D-15, r^2= 1.9D+00
12192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12193
----- ------------ --------------- ----- ------------ ---------------
12194
36 1.065619 1 Xe dxz 34 -0.741797 1 Xe dxx
12195
35 0.699602 1 Xe dxy 37 0.433763 1 Xe dyy
12196
30 0.359392 1 Xe dxz 39 0.308034 1 Xe dzz
12197
28 -0.250179 1 Xe dxx 29 0.235948 1 Xe dxy
12199
Vector 35 Occ=0.000000D+00 E= 4.233446D-01
12200
MO Center= -1.9D-15, 2.0D-15, 7.1D-15, r^2= 1.9D+00
12201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12202
----- ------------ --------------- ----- ------------ ---------------
12203
39 -0.886713 1 Xe dzz 37 0.817891 1 Xe dyy
12204
35 -0.489158 1 Xe dxy 38 0.303110 1 Xe dyz
12205
33 -0.299054 1 Xe dzz 31 0.275843 1 Xe dyy
12206
36 0.231348 1 Xe dxz 29 -0.164974 1 Xe dxy
12208
Vector 36 Occ=0.000000D+00 E= 4.233446D-01
12209
MO Center= -6.8D-14, 2.7D-16, -3.2D-14, r^2= 1.9D+00
12210
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12211
----- ------------ --------------- ----- ------------ ---------------
12212
35 1.382772 1 Xe dxy 36 -0.980224 1 Xe dxz
12213
29 0.466355 1 Xe dxy 30 -0.330591 1 Xe dxz
12214
37 0.300866 1 Xe dyy 38 -0.297905 1 Xe dyz
12215
39 -0.283991 1 Xe dzz 23 -0.164781 1 Xe dxy
12217
Vector 37 Occ=0.000000D+00 E= 1.350773D+00
12218
MO Center= -1.7D-16, 1.3D-17, -2.0D-16, r^2= 2.6D+00
12219
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12220
----- ------------ --------------- ----- ------------ ---------------
12221
6 5.584386 1 Xe s 34 -2.728107 1 Xe dxx
12222
37 -2.728107 1 Xe dyy 39 -2.728107 1 Xe dzz
12223
28 1.728361 1 Xe dxx 31 1.728361 1 Xe dyy
12224
33 1.728361 1 Xe dzz 5 -1.696698 1 Xe s
12228
Task times cpu: 31.7s wall: 31.8s
12231
NWChem Input Module
12232
-------------------
12235
xc_inp: hfexch multiplicative factor not found.
12236
cm08-so uses PW91LDA as defaults.These defaults cannot be changed
12242
int_init: cando_txs set to always be F
12243
Caching 1-el integrals
12245
General Information
12246
-------------------
12247
SCF calculation type: DFT
12248
Wavefunction type: closed shell.
12250
No. of electrons : 54
12251
Alpha electrons : 27
12252
Beta electrons : 27
12254
Spin multiplicity: 1
12255
Use of symmetry is: off; symmetry adaption is: off
12256
Maximum number of iterations: 30
12257
AO basis - number of functions: 39
12258
number of shells: 14
12259
Convergence on energy requested: 1.00D-06
12260
Convergence on density requested: 1.00D-05
12261
Convergence on gradient requested: 5.00D-04
12265
Hartree-Fock (Exact) Exchange 1.000
12266
M08-SO Correlation Potential 1.000 non-local
12270
Grid used for XC integration: medium
12271
Radial quadrature: Mura-Knowles
12272
Angular quadrature: Lebedev.
12273
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12274
--- ---------- --------- --------- ---------
12275
Xe 1.40 123 6.0 590
12276
Grid pruning is: on
12277
Number of quadrature shells: 123
12278
Spatial weights used: Erf1
12280
Convergence Information
12281
-----------------------
12282
Convergence aids based upon iterative change in
12283
total energy or number of iterations.
12284
Levelshifting, if invoked, occurs when the
12285
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12286
DIIS, if invoked, will attempt to extrapolate
12287
using up to (NFOCK): 10 stored Fock matrices.
12289
Damping( 0%) Levelshifting(0.5) DIIS
12290
--------------- ------------------- ---------------
12291
dE on: start ASAP start
12292
dE off: 2 iters 30 iters 30 iters
12295
Screening Tolerance Information
12296
-------------------------------
12297
Density screening/tol_rho: 1.00D-10
12298
AO Gaussian exp screening on grid/accAOfunc: 14
12299
CD Gaussian exp screening on grid/accCDfunc: 20
12300
XC Gaussian exp screening on grid/accXCfunc: 20
12301
Schwarz screening/accCoul: 1.00D-08
12304
Superposition of Atomic Density Guess
12305
-------------------------------------
12307
Sum of atomic energies: -7231.25406038
12309
Non-variational initial energy
12310
------------------------------
12312
Total energy = -7231.254059
12313
1-e energy = -9930.471514
12314
2-e energy = 2699.217456
12318
Time after variat. SCF: 1180.5
12319
Time prior to 1st pass: 1180.5
12321
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12322
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12323
Max. records in memory = 27 Max. recs in file = 56104
12326
Memory utilization after 1st SCF pass:
12327
Heap Space remaining (MW): 12.77 12774765
12328
Stack Space remaining (MW): 13.11 13106904
12330
convergence iter energy DeltaE RMS-Dens Diis-err time
12331
---------------- ----- ----------------- --------- --------- --------- ------
12332
d= 0,ls=0.0,diis 1 -7233.5514614974 -7.23D+03 1.29D-02 8.19D-02 1186.2
12334
d= 0,ls=0.0,diis 2 -7233.5558754975 -4.41D-03 2.30D-03 1.43D-03 1191.8
12335
d= 0,ls=0.0,diis 3 -7233.5560114740 -1.36D-04 3.12D-04 2.11D-05 1197.6
12336
d= 0,ls=0.0,diis 4 -7233.5560146191 -3.15D-06 4.69D-05 1.09D-06 1203.3
12337
d= 0,ls=0.0,diis 5 -7233.5560147349 -1.16D-07 9.32D-06 2.35D-08 1209.0
12340
Total DFT energy = -7233.556014734880
12341
One electron energy = -9932.406070919660
12342
Coulomb energy = 2880.077431894906
12343
Exchange-Corr. energy = -181.227375710125
12344
Nuclear repulsion energy = 0.000000000000
12346
Numeric. integr. density = 54.000000029711
12348
Total iterative time = 28.5s
12352
DFT Final Molecular Orbital Analysis
12353
------------------------------------
12355
Vector 17 Occ=2.000000D+00 E=-6.082295D+00
12356
MO Center= 3.3D-17, 5.4D-17, -1.1D-16, r^2= 1.9D-01
12357
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12358
----- ------------ --------------- ----- ------------ ---------------
12359
14 0.944200 1 Xe py 13 0.612590 1 Xe px
12360
11 0.577435 1 Xe py 15 -0.395059 1 Xe pz
12361
10 0.374636 1 Xe px 12 -0.241602 1 Xe pz
12362
8 -0.168985 1 Xe py
12364
Vector 18 Occ=2.000000D+00 E=-6.082295D+00
12365
MO Center= -9.8D-17, -4.7D-16, -3.1D-16, r^2= 1.9D-01
12366
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12367
----- ------------ --------------- ----- ------------ ---------------
12368
13 0.964131 1 Xe px 14 -0.686877 1 Xe py
12369
10 0.589624 1 Xe px 11 -0.420066 1 Xe py
12370
7 -0.172552 1 Xe px
12372
Vector 19 Occ=2.000000D+00 E=-2.824788D+00
12373
MO Center= -5.5D-17, -2.3D-16, -1.2D-16, r^2= 2.5D-01
12374
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12375
----- ------------ --------------- ----- ------------ ---------------
12376
32 1.779793 1 Xe dyz 26 -0.707463 1 Xe dyz
12377
30 0.436149 1 Xe dxz 31 0.196852 1 Xe dyy
12378
24 -0.173368 1 Xe dxz 33 -0.152497 1 Xe dzz
12380
Vector 20 Occ=2.000000D+00 E=-2.824788D+00
12381
MO Center= -7.5D-17, -5.2D-17, 2.3D-16, r^2= 2.5D-01
12382
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12383
----- ------------ --------------- ----- ------------ ---------------
12384
30 1.694386 1 Xe dxz 29 -0.681007 1 Xe dxy
12385
24 -0.673514 1 Xe dxz 32 -0.352267 1 Xe dyz
12386
23 0.270699 1 Xe dxy
12388
Vector 21 Occ=2.000000D+00 E=-2.824788D+00
12389
MO Center= -4.4D-16, -4.5D-17, 6.9D-17, r^2= 2.5D-01
12390
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12391
----- ------------ --------------- ----- ------------ ---------------
12392
29 1.733245 1 Xe dxy 23 -0.688961 1 Xe dxy
12393
30 0.651385 1 Xe dxz 24 -0.258924 1 Xe dxz
12394
32 -0.246167 1 Xe dyz
12396
Vector 22 Occ=2.000000D+00 E=-2.824788D+00
12397
MO Center= 4.3D-16, -1.3D-16, 2.7D-17, r^2= 2.5D-01
12398
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12399
----- ------------ --------------- ----- ------------ ---------------
12400
31 0.994672 1 Xe dyy 28 -0.816432 1 Xe dxx
12401
25 -0.395380 1 Xe dyy 22 0.324530 1 Xe dxx
12402
32 -0.304687 1 Xe dyz 33 -0.178239 1 Xe dzz
12404
Vector 23 Occ=2.000000D+00 E=-2.824788D+00
12405
MO Center= 4.2D-16, 5.6D-17, -3.2D-16, r^2= 2.5D-01
12406
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12407
----- ------------ --------------- ----- ------------ ---------------
12408
33 1.052620 1 Xe dzz 28 -0.699854 1 Xe dxx
12409
27 -0.418414 1 Xe dzz 31 -0.352766 1 Xe dyy
12410
22 0.278190 1 Xe dxx 32 0.217183 1 Xe dyz
12412
Vector 24 Occ=2.000000D+00 E=-9.869276D-01
12413
MO Center= -1.1D-15, 7.0D-16, -5.7D-16, r^2= 1.2D+00
12414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12415
----- ------------ --------------- ----- ------------ ---------------
12416
5 0.696805 1 Xe s 4 0.457210 1 Xe s
12417
6 -0.372952 1 Xe s 3 -0.267555 1 Xe s
12419
Vector 25 Occ=2.000000D+00 E=-5.022375D-01
12420
MO Center= 1.5D-15, -2.7D-15, 2.4D-15, r^2= 1.7D+00
12421
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12422
----- ------------ --------------- ----- ------------ ---------------
12423
16 0.806064 1 Xe px 17 0.510322 1 Xe py
12424
13 0.473230 1 Xe px 14 0.299604 1 Xe py
12425
10 0.211742 1 Xe px 19 0.184666 1 Xe px
12427
Vector 26 Occ=2.000000D+00 E=-5.022375D-01
12428
MO Center= -2.0D-15, 1.1D-15, 1.4D-15, r^2= 1.7D+00
12429
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12430
----- ------------ --------------- ----- ------------ ---------------
12431
17 0.791482 1 Xe py 16 -0.472953 1 Xe px
12432
14 0.464670 1 Xe py 13 -0.277665 1 Xe px
12433
18 -0.260083 1 Xe pz 11 0.207912 1 Xe py
12434
20 0.181326 1 Xe py 15 -0.152692 1 Xe pz
12436
Vector 27 Occ=2.000000D+00 E=-5.022375D-01
12437
MO Center= 1.5D-15, -1.3D-15, 2.7D-15, r^2= 1.7D+00
12438
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12439
----- ------------ --------------- ----- ------------ ---------------
12440
18 0.917891 1 Xe pz 15 0.538883 1 Xe pz
12441
12 0.241118 1 Xe pz 16 -0.210592 1 Xe px
12442
21 0.210285 1 Xe pz 17 0.175782 1 Xe py
12444
Vector 28 Occ=0.000000D+00 E= 2.907829D-01
12445
MO Center= -4.2D-14, -2.5D-14, -9.4D-15, r^2= 4.4D+00
12446
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12447
----- ------------ --------------- ----- ------------ ---------------
12448
6 5.322944 1 Xe s 5 1.673606 1 Xe s
12449
34 -1.409487 1 Xe dxx 37 -1.409487 1 Xe dyy
12450
39 -1.409487 1 Xe dzz 4 0.777471 1 Xe s
12451
28 0.737883 1 Xe dxx 31 0.737883 1 Xe dyy
12452
33 0.737883 1 Xe dzz 3 -0.381972 1 Xe s
12454
Vector 29 Occ=0.000000D+00 E= 3.218509D-01
12455
MO Center= 4.4D-14, -2.7D-15, 6.1D-15, r^2= 5.0D+00
12456
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12457
----- ------------ --------------- ----- ------------ ---------------
12458
19 1.334035 1 Xe px 16 -1.196816 1 Xe px
12459
13 -0.476760 1 Xe px 10 -0.202106 1 Xe px
12461
Vector 30 Occ=0.000000D+00 E= 3.218509D-01
12462
MO Center= -3.3D-15, 2.2D-14, 8.7D-16, r^2= 5.0D+00
12463
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12464
----- ------------ --------------- ----- ------------ ---------------
12465
20 1.319820 1 Xe py 17 -1.184063 1 Xe py
12466
14 -0.471680 1 Xe py 21 0.230218 1 Xe pz
12467
18 -0.206537 1 Xe pz 11 -0.199953 1 Xe py
12469
Vector 31 Occ=0.000000D+00 E= 3.218509D-01
12470
MO Center= -1.9D-14, 1.4D-16, 3.5D-15, r^2= 5.0D+00
12471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12472
----- ------------ --------------- ----- ------------ ---------------
12473
21 1.315304 1 Xe pz 18 -1.180011 1 Xe pz
12474
15 -0.470066 1 Xe pz 20 -0.237006 1 Xe py
12475
17 0.212628 1 Xe py 12 -0.199268 1 Xe pz
12477
Vector 32 Occ=0.000000D+00 E= 4.277354D-01
12478
MO Center= 1.4D-16, 3.8D-15, -3.2D-15, r^2= 1.9D+00
12479
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12480
----- ------------ --------------- ----- ------------ ---------------
12481
38 1.642336 1 Xe dyz 32 0.554729 1 Xe dyz
12482
36 0.508271 1 Xe dxz 34 0.340199 1 Xe dxx
12483
26 -0.196044 1 Xe dyz 39 -0.177223 1 Xe dzz
12484
30 0.171678 1 Xe dxz 37 -0.162975 1 Xe dyy
12486
Vector 33 Occ=0.000000D+00 E= 4.277354D-01
12487
MO Center= 2.3D-14, 5.5D-16, -2.9D-15, r^2= 1.9D+00
12488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12489
----- ------------ --------------- ----- ------------ ---------------
12490
35 1.281152 1 Xe dxy 36 -1.236912 1 Xe dxz
12491
29 0.432733 1 Xe dxy 30 -0.417790 1 Xe dxz
12492
38 0.347389 1 Xe dyz 23 -0.152929 1 Xe dxy
12494
Vector 34 Occ=0.000000D+00 E= 4.277354D-01
12495
MO Center= -1.2D-15, 1.5D-15, 1.6D-15, r^2= 1.9D+00
12496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12497
----- ------------ --------------- ----- ------------ ---------------
12498
35 1.285492 1 Xe dxy 36 1.223481 1 Xe dxz
12499
29 0.434199 1 Xe dxy 30 0.413253 1 Xe dxz
12500
38 -0.389396 1 Xe dyz 23 -0.153447 1 Xe dxy
12502
Vector 35 Occ=0.000000D+00 E= 4.277354D-01
12503
MO Center= 4.2D-16, 1.8D-15, -3.2D-15, r^2= 1.9D+00
12504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12505
----- ------------ --------------- ----- ------------ ---------------
12506
37 0.977940 1 Xe dyy 39 -0.811305 1 Xe dzz
12507
31 0.330317 1 Xe dyy 33 -0.274033 1 Xe dzz
12508
34 -0.166636 1 Xe dxx
12510
Vector 36 Occ=0.000000D+00 E= 4.277354D-01
12511
MO Center= -5.5D-16, 1.1D-15, 9.3D-16, r^2= 1.9D+00
12512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12513
----- ------------ --------------- ----- ------------ ---------------
12514
34 0.978228 1 Xe dxx 39 -0.639202 1 Xe dzz
12515
38 -0.570228 1 Xe dyz 37 -0.339026 1 Xe dyy
12516
28 0.330415 1 Xe dxx 33 -0.215902 1 Xe dzz
12517
32 -0.192605 1 Xe dyz
12519
Vector 37 Occ=0.000000D+00 E= 1.382968D+00
12520
MO Center= 5.6D-18, 1.5D-16, -2.3D-18, r^2= 2.6D+00
12521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12522
----- ------------ --------------- ----- ------------ ---------------
12523
6 5.588525 1 Xe s 34 -2.724963 1 Xe dxx
12524
37 -2.724963 1 Xe dyy 39 -2.724963 1 Xe dzz
12525
28 1.705829 1 Xe dxx 31 1.705829 1 Xe dyy
12526
33 1.705829 1 Xe dzz 5 -1.674417 1 Xe s
12530
Task times cpu: 31.7s wall: 31.8s
12533
NWChem Input Module
12534
-------------------
12537
xc_inp: hfexch multiplicative factor not found.
12538
cm11 uses PW91LDA as defaults.These defaults cannot be changed
12544
int_init: cando_txs set to always be F
12545
Caching 1-el integrals
12547
General Information
12548
-------------------
12549
SCF calculation type: DFT
12550
Wavefunction type: closed shell.
12552
No. of electrons : 54
12553
Alpha electrons : 27
12554
Beta electrons : 27
12556
Spin multiplicity: 1
12557
Use of symmetry is: off; symmetry adaption is: off
12558
Maximum number of iterations: 30
12559
AO basis - number of functions: 39
12560
number of shells: 14
12561
Convergence on energy requested: 1.00D-06
12562
Convergence on density requested: 1.00D-05
12563
Convergence on gradient requested: 5.00D-04
12567
Hartree-Fock (Exact) Exchange 1.000
12568
M11 Correlation Potential 1.000 non-local
12572
Grid used for XC integration: medium
12573
Radial quadrature: Mura-Knowles
12574
Angular quadrature: Lebedev.
12575
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12576
--- ---------- --------- --------- ---------
12577
Xe 1.40 123 6.0 590
12578
Grid pruning is: on
12579
Number of quadrature shells: 123
12580
Spatial weights used: Erf1
12582
Convergence Information
12583
-----------------------
12584
Convergence aids based upon iterative change in
12585
total energy or number of iterations.
12586
Levelshifting, if invoked, occurs when the
12587
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12588
DIIS, if invoked, will attempt to extrapolate
12589
using up to (NFOCK): 10 stored Fock matrices.
12591
Damping( 0%) Levelshifting(0.5) DIIS
12592
--------------- ------------------- ---------------
12593
dE on: start ASAP start
12594
dE off: 2 iters 30 iters 30 iters
12597
Screening Tolerance Information
12598
-------------------------------
12599
Density screening/tol_rho: 1.00D-10
12600
AO Gaussian exp screening on grid/accAOfunc: 14
12601
CD Gaussian exp screening on grid/accCDfunc: 20
12602
XC Gaussian exp screening on grid/accXCfunc: 20
12603
Schwarz screening/accCoul: 1.00D-08
12606
Superposition of Atomic Density Guess
12607
-------------------------------------
12609
Sum of atomic energies: -7231.25406038
12611
Non-variational initial energy
12612
------------------------------
12614
Total energy = -7231.254059
12615
1-e energy = -9930.471514
12616
2-e energy = 2699.217456
12620
Time after variat. SCF: 1212.2
12621
Time prior to 1st pass: 1212.2
12623
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12624
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12625
Max. records in memory = 27 Max. recs in file = 56104
12628
Memory utilization after 1st SCF pass:
12629
Heap Space remaining (MW): 12.77 12774765
12630
Stack Space remaining (MW): 13.11 13106904
12632
convergence iter energy DeltaE RMS-Dens Diis-err time
12633
---------------- ----- ----------------- --------- --------- --------- ------
12634
d= 0,ls=0.0,diis 1 -7234.5574798535 -7.23D+03 1.31D-02 2.35D-02 1217.9
12636
d= 0,ls=0.0,diis 2 -7234.5610922702 -3.61D-03 1.85D-03 1.15D-03 1223.6
12637
d= 0,ls=0.0,diis 3 -7234.5611864321 -9.42D-05 4.31D-04 1.86D-05 1229.3
12638
d= 0,ls=0.0,diis 4 -7234.5611891314 -2.70D-06 5.66D-05 9.63D-07 1235.0
12639
d= 0,ls=0.0,diis 5 -7234.5611892114 -8.00D-08 1.63D-05 1.68D-08 1240.7
12640
d= 0,ls=0.0,diis 6 -7234.5611892144 -3.00D-09 3.14D-07 8.43D-12 1246.4
12643
Total DFT energy = -7234.561189214409
12644
One electron energy = -9933.061716037058
12645
Coulomb energy = 2880.735997316172
12646
Exchange-Corr. energy = -182.235470493522
12647
Nuclear repulsion energy = 0.000000000000
12649
Numeric. integr. density = 54.000000027703
12651
Total iterative time = 34.2s
12655
DFT Final Molecular Orbital Analysis
12656
------------------------------------
12658
Vector 17 Occ=2.000000D+00 E=-6.059061D+00
12659
MO Center= 2.2D-17, 8.3D-17, -1.0D-16, r^2= 1.9D-01
12660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12661
----- ------------ --------------- ----- ------------ ---------------
12662
15 0.990805 1 Xe pz 13 0.657393 1 Xe px
12663
12 0.607472 1 Xe pz 10 0.403054 1 Xe px
12664
9 -0.177939 1 Xe pz
12666
Vector 18 Occ=2.000000D+00 E=-6.059061D+00
12667
MO Center= -3.5D-17, 2.1D-16, 5.8D-16, r^2= 1.9D-01
12668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12669
----- ------------ --------------- ----- ------------ ---------------
12670
13 0.894809 1 Xe px 15 -0.596278 1 Xe pz
12671
10 0.548616 1 Xe px 14 0.507598 1 Xe py
12672
12 -0.365584 1 Xe pz 11 0.311213 1 Xe py
12673
7 -0.160699 1 Xe px
12675
Vector 19 Occ=2.000000D+00 E=-2.821783D+00
12676
MO Center= -7.5D-16, 1.6D-16, 3.2D-16, r^2= 2.5D-01
12677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12678
----- ------------ --------------- ----- ------------ ---------------
12679
29 1.723603 1 Xe dxy 32 -0.708716 1 Xe dyz
12680
23 -0.686282 1 Xe dxy 26 0.282188 1 Xe dyz
12682
Vector 20 Occ=2.000000D+00 E=-2.821783D+00
12683
MO Center= -1.5D-16, 1.6D-16, -2.6D-16, r^2= 2.5D-01
12684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12685
----- ------------ --------------- ----- ------------ ---------------
12686
32 1.492122 1 Xe dyz 30 0.950965 1 Xe dxz
12687
26 -0.594114 1 Xe dyz 29 0.592852 1 Xe dxy
12688
24 -0.378643 1 Xe dxz 23 -0.236054 1 Xe dxy
12690
Vector 21 Occ=2.000000D+00 E=-2.821783D+00
12691
MO Center= 9.1D-17, -4.9D-17, 2.0D-16, r^2= 2.5D-01
12692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12693
----- ------------ --------------- ----- ------------ ---------------
12694
30 1.605343 1 Xe dxz 32 -0.867105 1 Xe dyz
12695
24 -0.639195 1 Xe dxz 29 -0.390810 1 Xe dxy
12696
26 0.345253 1 Xe dyz 23 0.155608 1 Xe dxy
12698
Vector 22 Occ=2.000000D+00 E=-2.821783D+00
12699
MO Center= -5.4D-16, -1.7D-15, -1.8D-16, r^2= 2.5D-01
12700
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12701
----- ------------ --------------- ----- ------------ ---------------
12702
28 1.014077 1 Xe dxx 31 -0.819028 1 Xe dyy
12703
22 -0.403772 1 Xe dxx 25 0.326110 1 Xe dyy
12704
33 -0.195049 1 Xe dzz
12706
Vector 23 Occ=2.000000D+00 E=-2.821783D+00
12707
MO Center= -1.8D-16, 4.6D-16, -4.3D-16, r^2= 2.5D-01
12708
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12709
----- ------------ --------------- ----- ------------ ---------------
12710
33 1.059332 1 Xe dzz 31 -0.698748 1 Xe dyy
12711
27 -0.421791 1 Xe dzz 28 -0.360584 1 Xe dxx
12712
25 0.278218 1 Xe dyy
12714
Vector 24 Occ=2.000000D+00 E=-9.989467D-01
12715
MO Center= 1.1D-15, 7.0D-16, -1.0D-15, r^2= 1.2D+00
12716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12717
----- ------------ --------------- ----- ------------ ---------------
12718
5 0.674650 1 Xe s 4 0.592682 1 Xe s
12719
6 -0.419846 1 Xe s 3 -0.280198 1 Xe s
12721
Vector 25 Occ=2.000000D+00 E=-5.002216D-01
12722
MO Center= -2.4D-15, -9.7D-16, 1.4D-14, r^2= 1.7D+00
12723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12724
----- ------------ --------------- ----- ------------ ---------------
12725
17 0.876595 1 Xe py 14 0.518015 1 Xe py
12726
16 0.377191 1 Xe px 11 0.232800 1 Xe py
12727
13 0.222897 1 Xe px 20 0.192641 1 Xe py
12729
Vector 26 Occ=2.000000D+00 E=-5.002216D-01
12730
MO Center= -6.3D-17, 1.5D-15, -1.3D-15, r^2= 1.7D+00
12731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12732
----- ------------ --------------- ----- ------------ ---------------
12733
16 0.787824 1 Xe px 13 0.465557 1 Xe px
12734
17 -0.401226 1 Xe py 18 -0.386023 1 Xe pz
12735
14 -0.237101 1 Xe py 15 -0.228116 1 Xe pz
12736
10 0.209225 1 Xe px 19 0.173132 1 Xe px
12738
Vector 27 Occ=2.000000D+00 E=-5.002216D-01
12739
MO Center= -5.5D-15, -5.4D-15, -2.9D-15, r^2= 1.7D+00
12740
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12741
----- ------------ --------------- ----- ------------ ---------------
12742
18 0.872742 1 Xe pz 15 0.515738 1 Xe pz
12743
16 0.409540 1 Xe px 13 0.242014 1 Xe px
12744
12 0.231777 1 Xe pz 21 0.191794 1 Xe pz
12746
Vector 28 Occ=0.000000D+00 E= 3.005779D-01
12747
MO Center= -4.0D-13, -2.6D-13, -2.2D-13, r^2= 4.3D+00
12748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12749
----- ------------ --------------- ----- ------------ ---------------
12750
6 5.134022 1 Xe s 5 1.693504 1 Xe s
12751
34 -1.320747 1 Xe dxx 37 -1.320747 1 Xe dyy
12752
39 -1.320747 1 Xe dzz 4 0.809369 1 Xe s
12753
28 0.725484 1 Xe dxx 31 0.725484 1 Xe dyy
12754
33 0.725484 1 Xe dzz 3 -0.388798 1 Xe s
12756
Vector 29 Occ=0.000000D+00 E= 3.291572D-01
12757
MO Center= 2.0D-13, 3.9D-13, 1.1D-13, r^2= 5.1D+00
12758
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12759
----- ------------ --------------- ----- ------------ ---------------
12760
20 1.171589 1 Xe py 17 -1.045499 1 Xe py
12761
19 0.602709 1 Xe px 16 -0.537843 1 Xe px
12762
14 -0.418495 1 Xe py 21 0.262370 1 Xe pz
12763
18 -0.234133 1 Xe pz 13 -0.215289 1 Xe px
12764
11 -0.178136 1 Xe py
12766
Vector 30 Occ=0.000000D+00 E= 3.291572D-01
12767
MO Center= 2.1D-13, -1.3D-13, 1.0D-13, r^2= 5.1D+00
12768
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12769
----- ------------ --------------- ----- ------------ ---------------
12770
19 1.063612 1 Xe px 16 -0.949143 1 Xe px
12771
20 -0.657216 1 Xe py 17 0.586485 1 Xe py
12772
21 0.491438 1 Xe pz 18 -0.438548 1 Xe pz
12773
13 -0.379925 1 Xe px 14 0.234759 1 Xe py
12774
15 -0.175543 1 Xe pz 10 -0.161718 1 Xe px
12776
Vector 31 Occ=0.000000D+00 E= 3.291572D-01
12777
MO Center= -5.2D-14, -3.1D-14, 5.0D-14, r^2= 5.1D+00
12778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12779
----- ------------ --------------- ----- ------------ ---------------
12780
21 1.222443 1 Xe pz 18 -1.090880 1 Xe pz
12781
19 -0.556944 1 Xe px 16 0.497004 1 Xe px
12782
15 -0.436660 1 Xe pz 13 0.198942 1 Xe px
12783
12 -0.185868 1 Xe pz
12785
Vector 32 Occ=0.000000D+00 E= 4.447552D-01
12786
MO Center= 4.7D-14, 3.2D-14, -4.7D-14, r^2= 1.9D+00
12787
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12788
----- ------------ --------------- ----- ------------ ---------------
12789
36 1.405172 1 Xe dxz 38 1.123110 1 Xe dyz
12790
30 0.480369 1 Xe dxz 32 0.383944 1 Xe dyz
12791
35 -0.191893 1 Xe dxy 24 -0.170261 1 Xe dxz
12793
Vector 33 Occ=0.000000D+00 E= 4.447552D-01
12794
MO Center= -2.9D-15, 4.5D-15, -3.8D-15, r^2= 1.9D+00
12795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12796
----- ------------ --------------- ----- ------------ ---------------
12797
38 1.230597 1 Xe dyz 36 -0.842563 1 Xe dxz
12798
34 0.580813 1 Xe dxx 32 0.420690 1 Xe dyz
12799
37 -0.323821 1 Xe dyy 30 -0.288037 1 Xe dxz
12800
39 -0.256992 1 Xe dzz 35 0.251904 1 Xe dxy
12801
28 0.198556 1 Xe dxx
12803
Vector 34 Occ=0.000000D+00 E= 4.447552D-01
12804
MO Center= -3.7D-15, -5.2D-15, -7.5D-16, r^2= 1.9D+00
12805
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12806
----- ------------ --------------- ----- ------------ ---------------
12807
35 1.778396 1 Xe dxy 29 0.607959 1 Xe dxy
12808
36 0.347004 1 Xe dxz 23 -0.215484 1 Xe dxy
12810
Vector 35 Occ=0.000000D+00 E= 4.447552D-01
12811
MO Center= 7.7D-16, -6.7D-17, -1.8D-16, r^2= 1.9D+00
12812
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12813
----- ------------ --------------- ----- ------------ ---------------
12814
37 0.987554 1 Xe dyy 39 -0.545494 1 Xe dzz
12815
36 -0.476373 1 Xe dxz 34 -0.442061 1 Xe dxx
12816
38 0.366923 1 Xe dyz 31 0.337604 1 Xe dyy
12817
33 -0.186481 1 Xe dzz 30 -0.162852 1 Xe dxz
12818
28 -0.151122 1 Xe dxx
12820
Vector 36 Occ=0.000000D+00 E= 4.447552D-01
12821
MO Center= 1.2D-16, 4.2D-16, 2.0D-15, r^2= 1.9D+00
12822
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12823
----- ------------ --------------- ----- ------------ ---------------
12824
39 0.858296 1 Xe dzz 34 -0.749594 1 Xe dxx
12825
38 0.613125 1 Xe dyz 36 -0.521987 1 Xe dxz
12826
33 0.293416 1 Xe dzz 28 -0.256255 1 Xe dxx
12827
32 0.209602 1 Xe dyz 35 0.187299 1 Xe dxy
12828
30 -0.178446 1 Xe dxz
12830
Vector 37 Occ=0.000000D+00 E= 1.335014D+00
12831
MO Center= 1.2D-15, 6.1D-16, 5.6D-16, r^2= 2.7D+00
12832
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12833
----- ------------ --------------- ----- ------------ ---------------
12834
6 5.764097 1 Xe s 34 -2.768423 1 Xe dxx
12835
37 -2.768423 1 Xe dyy 39 -2.768423 1 Xe dzz
12836
28 1.702466 1 Xe dxx 31 1.702466 1 Xe dyy
12837
33 1.702466 1 Xe dzz 4 1.623002 1 Xe s
12841
Task times cpu: 37.4s wall: 37.5s
12844
NWChem Input Module
12845
-------------------
12848
xc_inp: hfexch multiplicative factor not found.
12849
cm11-l uses PW91LDA as defaults.These defaults cannot be changed
12855
int_init: cando_txs set to always be F
12856
Caching 1-el integrals
12858
General Information
12859
-------------------
12860
SCF calculation type: DFT
12861
Wavefunction type: closed shell.
12863
No. of electrons : 54
12864
Alpha electrons : 27
12865
Beta electrons : 27
12867
Spin multiplicity: 1
12868
Use of symmetry is: off; symmetry adaption is: off
12869
Maximum number of iterations: 30
12870
AO basis - number of functions: 39
12871
number of shells: 14
12872
Convergence on energy requested: 1.00D-06
12873
Convergence on density requested: 1.00D-05
12874
Convergence on gradient requested: 5.00D-04
12878
Hartree-Fock (Exact) Exchange 1.000
12879
M11-L Correlation Potential 1.000 non-local
12883
Grid used for XC integration: medium
12884
Radial quadrature: Mura-Knowles
12885
Angular quadrature: Lebedev.
12886
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
12887
--- ---------- --------- --------- ---------
12888
Xe 1.40 123 6.0 590
12889
Grid pruning is: on
12890
Number of quadrature shells: 123
12891
Spatial weights used: Erf1
12893
Convergence Information
12894
-----------------------
12895
Convergence aids based upon iterative change in
12896
total energy or number of iterations.
12897
Levelshifting, if invoked, occurs when the
12898
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
12899
DIIS, if invoked, will attempt to extrapolate
12900
using up to (NFOCK): 10 stored Fock matrices.
12902
Damping( 0%) Levelshifting(0.5) DIIS
12903
--------------- ------------------- ---------------
12904
dE on: start ASAP start
12905
dE off: 2 iters 30 iters 30 iters
12908
Screening Tolerance Information
12909
-------------------------------
12910
Density screening/tol_rho: 1.00D-10
12911
AO Gaussian exp screening on grid/accAOfunc: 14
12912
CD Gaussian exp screening on grid/accCDfunc: 20
12913
XC Gaussian exp screening on grid/accXCfunc: 20
12914
Schwarz screening/accCoul: 1.00D-08
12917
Superposition of Atomic Density Guess
12918
-------------------------------------
12920
Sum of atomic energies: -7231.25406038
12922
Non-variational initial energy
12923
------------------------------
12925
Total energy = -7231.254059
12926
1-e energy = -9930.471514
12927
2-e energy = 2699.217456
12931
Time after variat. SCF: 1249.6
12932
Time prior to 1st pass: 1249.6
12934
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
12935
Record size in doubles = 12289 No. of grid_pts per rec = 3070
12936
Max. records in memory = 27 Max. recs in file = 56104
12939
Memory utilization after 1st SCF pass:
12940
Heap Space remaining (MW): 12.77 12774765
12941
Stack Space remaining (MW): 13.11 13106904
12943
convergence iter energy DeltaE RMS-Dens Diis-err time
12944
---------------- ----- ----------------- --------- --------- --------- ------
12945
d= 0,ls=0.0,diis 1 -7232.4511056003 -7.23D+03 1.78D-02 1.31D-01 1255.3
12947
d= 0,ls=0.0,diis 2 -7232.4607408934 -9.64D-03 3.83D-03 3.15D-03 1261.0
12948
d= 0,ls=0.0,diis 3 -7232.4611314726 -3.91D-04 4.44D-04 3.60D-05 1266.7
12949
d= 0,ls=0.0,diis 4 -7232.4611378635 -6.39D-06 9.78D-05 1.95D-06 1272.4
12950
d= 0,ls=0.0,diis 5 -7232.4611381051 -2.42D-07 7.95D-06 1.43D-08 1278.2
12953
Total DFT energy = -7232.461138105107
12954
One electron energy = -9933.136243754258
12955
Coulomb energy = 2880.829615750668
12956
Exchange-Corr. energy = -180.154510101518
12957
Nuclear repulsion energy = 0.000000000000
12959
Numeric. integr. density = 54.000000024452
12961
Total iterative time = 28.5s
12965
DFT Final Molecular Orbital Analysis
12966
------------------------------------
12968
Vector 17 Occ=2.000000D+00 E=-6.095329D+00
12969
MO Center= -2.7D-16, 2.7D-16, 2.9D-16, r^2= 1.9D-01
12970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12971
----- ------------ --------------- ----- ------------ ---------------
12972
13 1.082470 1 Xe px 10 0.662317 1 Xe px
12973
15 -0.399726 1 Xe pz 14 0.299139 1 Xe py
12974
12 -0.244575 1 Xe pz 7 -0.193895 1 Xe px
12975
11 0.183030 1 Xe py
12977
Vector 18 Occ=2.000000D+00 E=-6.095329D+00
12978
MO Center= 5.2D-17, -9.3D-16, 2.1D-16, r^2= 1.9D-01
12979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12980
----- ------------ --------------- ----- ------------ ---------------
12981
14 1.097053 1 Xe py 11 0.671239 1 Xe py
12982
13 -0.394820 1 Xe px 15 -0.248193 1 Xe pz
12983
10 -0.241573 1 Xe px 8 -0.196508 1 Xe py
12984
12 -0.151859 1 Xe pz
12986
Vector 19 Occ=2.000000D+00 E=-2.822157D+00
12987
MO Center= -3.3D-16, -2.8D-16, -1.8D-16, r^2= 2.5D-01
12988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12989
----- ------------ --------------- ----- ------------ ---------------
12990
29 1.681428 1 Xe dxy 23 -0.668940 1 Xe dxy
12991
32 0.630301 1 Xe dyz 30 0.512597 1 Xe dxz
12992
26 -0.250759 1 Xe dyz 24 -0.203932 1 Xe dxz
12994
Vector 20 Occ=2.000000D+00 E=-2.822157D+00
12995
MO Center= 5.4D-17, -1.0D-17, 2.1D-16, r^2= 2.5D-01
12996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
12997
----- ------------ --------------- ----- ------------ ---------------
12998
30 1.781461 1 Xe dxz 24 -0.708737 1 Xe dxz
12999
29 -0.395881 1 Xe dxy 32 -0.391701 1 Xe dyz
13000
23 0.157498 1 Xe dxy 26 0.155834 1 Xe dyz
13002
Vector 21 Occ=2.000000D+00 E=-2.822157D+00
13003
MO Center= 1.4D-16, 3.4D-16, -3.0D-16, r^2= 2.5D-01
13004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13005
----- ------------ --------------- ----- ------------ ---------------
13006
32 1.712663 1 Xe dyz 29 -0.707789 1 Xe dxy
13007
26 -0.681366 1 Xe dyz 23 0.281587 1 Xe dxy
13008
30 0.217159 1 Xe dxz
13010
Vector 22 Occ=2.000000D+00 E=-2.822157D+00
13011
MO Center= 3.0D-16, 4.4D-16, -2.0D-18, r^2= 2.5D-01
13012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13013
----- ------------ --------------- ----- ------------ ---------------
13014
31 1.071035 1 Xe dyy 28 -0.636353 1 Xe dxx
13015
33 -0.434682 1 Xe dzz 25 -0.426101 1 Xe dyy
13016
22 0.253167 1 Xe dxx 27 0.172934 1 Xe dzz
13018
Vector 23 Occ=2.000000D+00 E=-2.822157D+00
13019
MO Center= 1.4D-16, 2.2D-17, -6.2D-17, r^2= 2.5D-01
13020
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13021
----- ------------ --------------- ----- ------------ ---------------
13022
33 0.986392 1 Xe dzz 28 -0.868712 1 Xe dxx
13023
27 -0.392427 1 Xe dzz 22 0.345609 1 Xe dxx
13025
Vector 24 Occ=2.000000D+00 E=-1.004199D+00
13026
MO Center= -2.8D-15, 1.2D-15, 2.5D-15, r^2= 1.2D+00
13027
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13028
----- ------------ --------------- ----- ------------ ---------------
13029
5 0.692203 1 Xe s 4 0.461146 1 Xe s
13030
6 -0.309094 1 Xe s 3 -0.267792 1 Xe s
13032
Vector 25 Occ=2.000000D+00 E=-5.141164D-01
13033
MO Center= 2.0D-15, 2.7D-15, -4.7D-15, r^2= 1.7D+00
13034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13035
----- ------------ --------------- ----- ------------ ---------------
13036
18 0.791709 1 Xe pz 17 -0.568758 1 Xe py
13037
15 0.462945 1 Xe pz 14 -0.332576 1 Xe py
13038
12 0.207176 1 Xe pz 21 0.161499 1 Xe pz
13040
Vector 26 Occ=2.000000D+00 E=-5.141164D-01
13041
MO Center= -8.6D-16, -6.9D-15, -9.1D-15, r^2= 1.7D+00
13042
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13043
----- ------------ --------------- ----- ------------ ---------------
13044
17 0.739815 1 Xe py 18 0.506844 1 Xe pz
13045
14 0.432600 1 Xe py 16 0.385528 1 Xe px
13046
15 0.296372 1 Xe pz 13 0.225434 1 Xe px
13047
11 0.193596 1 Xe py 20 0.150913 1 Xe py
13049
Vector 27 Occ=2.000000D+00 E=-5.141164D-01
13050
MO Center= 9.6D-15, -8.7D-15, 2.1D-15, r^2= 1.7D+00
13051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13052
----- ------------ --------------- ----- ------------ ---------------
13053
16 0.895353 1 Xe px 13 0.523550 1 Xe px
13054
17 -0.286421 1 Xe py 18 -0.262971 1 Xe pz
13055
10 0.234298 1 Xe px 19 0.182641 1 Xe px
13056
14 -0.167482 1 Xe py 15 -0.153770 1 Xe pz
13058
Vector 28 Occ=0.000000D+00 E= 3.249852D-01
13059
MO Center= -7.3D-14, 7.6D-14, 7.2D-14, r^2= 4.4D+00
13060
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13061
----- ------------ --------------- ----- ------------ ---------------
13062
6 5.337607 1 Xe s 5 1.663800 1 Xe s
13063
34 -1.416392 1 Xe dxx 37 -1.416392 1 Xe dyy
13064
39 -1.416392 1 Xe dzz 4 0.790781 1 Xe s
13065
28 0.747458 1 Xe dxx 31 0.747458 1 Xe dyy
13066
33 0.747458 1 Xe dzz 3 -0.381547 1 Xe s
13068
Vector 29 Occ=0.000000D+00 E= 3.476899D-01
13069
MO Center= 2.5D-14, -4.1D-14, 3.8D-14, r^2= 5.1D+00
13070
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13071
----- ------------ --------------- ----- ------------ ---------------
13072
20 1.086480 1 Xe py 17 -0.960603 1 Xe py
13073
21 -0.683646 1 Xe pz 18 0.604441 1 Xe pz
13074
19 -0.402722 1 Xe px 14 -0.380885 1 Xe py
13075
16 0.356064 1 Xe px 15 0.239664 1 Xe pz
13076
11 -0.161396 1 Xe py
13078
Vector 30 Occ=0.000000D+00 E= 3.476899D-01
13079
MO Center= 5.3D-14, 5.5D-15, -2.0D-14, r^2= 5.1D+00
13080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13081
----- ------------ --------------- ----- ------------ ---------------
13082
19 1.209416 1 Xe px 16 -1.069296 1 Xe px
13083
21 -0.583738 1 Xe pz 18 0.516108 1 Xe pz
13084
13 -0.423982 1 Xe px 15 0.204640 1 Xe pz
13085
10 -0.179658 1 Xe px
13087
Vector 31 Occ=0.000000D+00 E= 3.476899D-01
13088
MO Center= 3.0D-14, -6.3D-14, -2.4D-14, r^2= 5.1D+00
13089
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13090
----- ------------ --------------- ----- ------------ ---------------
13091
21 1.000936 1 Xe pz 18 -0.884970 1 Xe pz
13092
20 0.789303 1 Xe py 17 -0.697856 1 Xe py
13093
19 0.430260 1 Xe px 16 -0.380412 1 Xe px
13094
15 -0.350896 1 Xe pz 14 -0.276704 1 Xe py
13095
13 -0.150836 1 Xe px
13097
Vector 32 Occ=0.000000D+00 E= 4.258824D-01
13098
MO Center= -3.6D-14, 4.2D-14, -5.9D-14, r^2= 1.9D+00
13099
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13100
----- ------------ --------------- ----- ------------ ---------------
13101
36 1.480205 1 Xe dxz 38 -0.680768 1 Xe dyz
13102
30 0.503258 1 Xe dxz 35 -0.437091 1 Xe dxy
13103
34 -0.386059 1 Xe dxx 37 0.247243 1 Xe dyy
13104
32 -0.231456 1 Xe dyz 24 -0.178092 1 Xe dxz
13106
Vector 33 Occ=0.000000D+00 E= 4.258824D-01
13107
MO Center= -9.7D-15, -4.3D-15, 3.5D-15, r^2= 1.9D+00
13108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13109
----- ------------ --------------- ----- ------------ ---------------
13110
35 1.586625 1 Xe dxy 38 -0.725823 1 Xe dyz
13111
29 0.539440 1 Xe dxy 39 0.272818 1 Xe dzz
13112
32 -0.246774 1 Xe dyz 34 -0.231720 1 Xe dxx
13113
23 -0.190896 1 Xe dxy
13115
Vector 34 Occ=0.000000D+00 E= 4.258824D-01
13116
MO Center= 7.0D-16, 1.9D-15, -1.7D-15, r^2= 1.9D+00
13117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13118
----- ------------ --------------- ----- ------------ ---------------
13119
38 1.418408 1 Xe dyz 36 0.887658 1 Xe dxz
13120
35 0.700019 1 Xe dxy 32 0.482247 1 Xe dyz
13121
30 0.301797 1 Xe dxz 29 0.238001 1 Xe dxy
13122
26 -0.170657 1 Xe dyz
13124
Vector 35 Occ=0.000000D+00 E= 4.258824D-01
13125
MO Center= -5.7D-16, -5.7D-15, 4.0D-16, r^2= 1.9D+00
13126
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13127
----- ------------ --------------- ----- ------------ ---------------
13128
37 1.005507 1 Xe dyy 39 -0.688146 1 Xe dzz
13129
31 0.341864 1 Xe dyy 34 -0.317361 1 Xe dxx
13130
36 -0.306948 1 Xe dxz 33 -0.233964 1 Xe dzz
13131
35 0.198311 1 Xe dxy
13133
Vector 36 Occ=0.000000D+00 E= 4.258824D-01
13134
MO Center= 2.1D-15, 4.6D-16, 9.6D-16, r^2= 1.9D+00
13135
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13136
----- ------------ --------------- ----- ------------ ---------------
13137
34 0.892171 1 Xe dxx 39 -0.727687 1 Xe dzz
13138
38 -0.549559 1 Xe dyz 36 0.480274 1 Xe dxz
13139
28 0.303331 1 Xe dxx 35 0.258069 1 Xe dxy
13140
33 -0.247408 1 Xe dzz 32 -0.186845 1 Xe dyz
13141
37 -0.164483 1 Xe dyy 30 0.163289 1 Xe dxz
13143
Vector 37 Occ=0.000000D+00 E= 1.389119D+00
13144
MO Center= -9.4D-17, -1.5D-16, 2.3D-16, r^2= 2.6D+00
13145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13146
----- ------------ --------------- ----- ------------ ---------------
13147
6 5.592369 1 Xe s 34 -2.728985 1 Xe dxx
13148
37 -2.728985 1 Xe dyy 39 -2.728985 1 Xe dzz
13149
28 1.730761 1 Xe dxx 31 1.730761 1 Xe dyy
13150
33 1.730761 1 Xe dzz 5 -1.702962 1 Xe s
13154
Task times cpu: 31.7s wall: 31.8s
13157
NWChem Input Module
13158
-------------------
13161
xc_inp: hfexch multiplicative factor not found.
13162
Bc95 uses PW91LDA as defaults.These defaults cannot be changed
13168
int_init: cando_txs set to always be F
13169
Caching 1-el integrals
13171
General Information
13172
-------------------
13173
SCF calculation type: DFT
13174
Wavefunction type: closed shell.
13176
No. of electrons : 54
13177
Alpha electrons : 27
13178
Beta electrons : 27
13180
Spin multiplicity: 1
13181
Use of symmetry is: off; symmetry adaption is: off
13182
Maximum number of iterations: 30
13183
AO basis - number of functions: 39
13184
number of shells: 14
13185
Convergence on energy requested: 1.00D-06
13186
Convergence on density requested: 1.00D-05
13187
Convergence on gradient requested: 5.00D-04
13191
Hartree-Fock (Exact) Exchange 1.000
13192
B95 Correlation Potential 1.000 non-local
13196
Grid used for XC integration: medium
13197
Radial quadrature: Mura-Knowles
13198
Angular quadrature: Lebedev.
13199
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13200
--- ---------- --------- --------- ---------
13201
Xe 1.40 123 6.0 590
13202
Grid pruning is: on
13203
Number of quadrature shells: 123
13204
Spatial weights used: Erf1
13206
Convergence Information
13207
-----------------------
13208
Convergence aids based upon iterative change in
13209
total energy or number of iterations.
13210
Levelshifting, if invoked, occurs when the
13211
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13212
DIIS, if invoked, will attempt to extrapolate
13213
using up to (NFOCK): 10 stored Fock matrices.
13215
Damping( 0%) Levelshifting(0.5) DIIS
13216
--------------- ------------------- ---------------
13217
dE on: start ASAP start
13218
dE off: 2 iters 30 iters 30 iters
13221
Screening Tolerance Information
13222
-------------------------------
13223
Density screening/tol_rho: 1.00D-10
13224
AO Gaussian exp screening on grid/accAOfunc: 14
13225
CD Gaussian exp screening on grid/accCDfunc: 20
13226
XC Gaussian exp screening on grid/accXCfunc: 20
13227
Schwarz screening/accCoul: 1.00D-08
13230
Superposition of Atomic Density Guess
13231
-------------------------------------
13233
Sum of atomic energies: -7231.25406038
13235
Non-variational initial energy
13236
------------------------------
13238
Total energy = -7231.254059
13239
1-e energy = -9930.471514
13240
2-e energy = 2699.217456
13244
Time after variat. SCF: 1281.4
13245
Time prior to 1st pass: 1281.4
13247
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13248
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13249
Max. records in memory = 27 Max. recs in file = 56104
13252
Memory utilization after 1st SCF pass:
13253
Heap Space remaining (MW): 12.77 12774765
13254
Stack Space remaining (MW): 13.11 13106904
13256
convergence iter energy DeltaE RMS-Dens Diis-err time
13257
---------------- ----- ----------------- --------- --------- --------- ------
13258
d= 0,ls=0.0,diis 1 -7234.8175615778 -7.23D+03 6.08D-03 9.88D-03 1287.1
13260
d= 0,ls=0.0,diis 2 -7234.8189068947 -1.35D-03 9.72D-04 6.19D-04 1292.8
13261
d= 0,ls=0.0,diis 3 -7234.8189481260 -4.12D-05 1.51D-04 4.39D-06 1298.4
13262
d= 0,ls=0.0,diis 4 -7234.8189487090 -5.83D-07 2.82D-05 1.14D-07 1304.1
13263
d= 0,ls=0.0,diis 5 -7234.8189487271 -1.81D-08 1.20D-06 4.46D-10 1309.7
13266
Total DFT energy = -7234.818948727064
13267
One electron energy = -9932.609684675548
13268
Coulomb energy = 2880.277223061576
13269
Exchange-Corr. energy = -182.486487113092
13270
Nuclear repulsion energy = 0.000000000000
13272
Numeric. integr. density = 54.000000031635
13274
Total iterative time = 28.4s
13278
DFT Final Molecular Orbital Analysis
13279
------------------------------------
13281
Vector 17 Occ=2.000000D+00 E=-6.047607D+00
13282
MO Center= 1.4D-16, -4.1D-16, -1.8D-16, r^2= 1.9D-01
13283
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13284
----- ------------ --------------- ----- ------------ ---------------
13285
14 -0.744929 1 Xe py 13 0.697531 1 Xe px
13286
15 0.614551 1 Xe pz 11 -0.455972 1 Xe py
13287
10 0.426960 1 Xe px 12 0.376168 1 Xe pz
13289
Vector 18 Occ=2.000000D+00 E=-6.047607D+00
13290
MO Center= 7.0D-17, 4.8D-16, 1.1D-16, r^2= 1.9D-01
13291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13292
----- ------------ --------------- ----- ------------ ---------------
13293
15 -0.863589 1 Xe pz 13 0.818788 1 Xe px
13294
12 -0.528604 1 Xe pz 10 0.501181 1 Xe px
13297
Vector 19 Occ=2.000000D+00 E=-2.820511D+00
13298
MO Center= -4.0D-17, -2.6D-17, -2.2D-16, r^2= 2.5D-01
13299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13300
----- ------------ --------------- ----- ------------ ---------------
13301
30 1.584948 1 Xe dxz 29 0.818322 1 Xe dxy
13302
24 -0.630080 1 Xe dxz 32 0.536232 1 Xe dyz
13303
23 -0.325315 1 Xe dxy 26 -0.213173 1 Xe dyz
13305
Vector 20 Occ=2.000000D+00 E=-2.820511D+00
13306
MO Center= -3.0D-16, -1.3D-16, 9.7D-17, r^2= 2.5D-01
13307
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13308
----- ------------ --------------- ----- ------------ ---------------
13309
29 1.628872 1 Xe dxy 32 -0.685238 1 Xe dyz
13310
23 -0.647541 1 Xe dxy 30 -0.601718 1 Xe dxz
13311
26 0.272409 1 Xe dyz 24 0.239207 1 Xe dxz
13313
Vector 21 Occ=2.000000D+00 E=-2.820511D+00
13314
MO Center= 2.3D-17, 5.9D-18, -3.0D-17, r^2= 2.5D-01
13315
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13316
----- ------------ --------------- ----- ------------ ---------------
13317
32 1.650707 1 Xe dyz 30 -0.770813 1 Xe dxz
13318
26 -0.656221 1 Xe dyz 29 0.410227 1 Xe dxy
13319
24 0.306429 1 Xe dxz 23 -0.163081 1 Xe dxy
13321
Vector 22 Occ=2.000000D+00 E=-2.820511D+00
13322
MO Center= -1.6D-16, 1.6D-16, 9.3D-18, r^2= 2.5D-01
13323
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13324
----- ------------ --------------- ----- ------------ ---------------
13325
31 1.063073 1 Xe dyy 28 -0.686705 1 Xe dxx
13326
25 -0.422613 1 Xe dyy 33 -0.376368 1 Xe dzz
13327
22 0.272992 1 Xe dxx
13329
Vector 23 Occ=2.000000D+00 E=-2.820511D+00
13330
MO Center= -3.2D-16, -1.9D-17, 3.2D-16, r^2= 2.5D-01
13331
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13332
----- ------------ --------------- ----- ------------ ---------------
13333
33 1.006453 1 Xe dzz 28 -0.829040 1 Xe dxx
13334
27 -0.400105 1 Xe dzz 22 0.329576 1 Xe dxx
13335
31 -0.177413 1 Xe dyy 30 0.151408 1 Xe dxz
13337
Vector 24 Occ=2.000000D+00 E=-9.767775D-01
13338
MO Center= -6.8D-16, -1.1D-15, -1.5D-15, r^2= 1.2D+00
13339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13340
----- ------------ --------------- ----- ------------ ---------------
13341
5 0.700040 1 Xe s 4 0.512350 1 Xe s
13342
6 -0.470536 1 Xe s 3 -0.274924 1 Xe s
13344
Vector 25 Occ=2.000000D+00 E=-4.888451D-01
13345
MO Center= 7.5D-16, 2.0D-15, -9.9D-15, r^2= 1.7D+00
13346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13347
----- ------------ --------------- ----- ------------ ---------------
13348
17 0.772541 1 Xe py 18 -0.555366 1 Xe pz
13349
14 0.456055 1 Xe py 15 -0.327850 1 Xe pz
13350
11 0.204502 1 Xe py 20 0.183884 1 Xe py
13352
Vector 26 Occ=2.000000D+00 E=-4.888451D-01
13353
MO Center= -6.1D-15, 5.8D-15, 7.0D-16, r^2= 1.7D+00
13354
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13355
----- ------------ --------------- ----- ------------ ---------------
13356
18 0.768382 1 Xe pz 17 0.549224 1 Xe py
13357
15 0.453600 1 Xe pz 14 0.324224 1 Xe py
13358
12 0.203401 1 Xe pz 21 0.182894 1 Xe pz
13360
Vector 27 Occ=2.000000D+00 E=-4.888451D-01
13361
MO Center= -6.0D-16, 3.4D-15, 1.3D-15, r^2= 1.7D+00
13362
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13363
----- ------------ --------------- ----- ------------ ---------------
13364
16 0.944258 1 Xe px 13 0.557425 1 Xe px
13365
10 0.249958 1 Xe px 19 0.224757 1 Xe px
13367
Vector 28 Occ=0.000000D+00 E= 2.783646D-01
13368
MO Center= -6.1D-15, -2.3D-14, -2.5D-14, r^2= 4.3D+00
13369
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13370
----- ------------ --------------- ----- ------------ ---------------
13371
6 5.145031 1 Xe s 5 1.715686 1 Xe s
13372
34 -1.324017 1 Xe dxx 37 -1.324017 1 Xe dyy
13373
39 -1.324017 1 Xe dzz 4 0.749609 1 Xe s
13374
28 0.696259 1 Xe dxx 31 0.696259 1 Xe dyy
13375
33 0.696259 1 Xe dzz 3 -0.386428 1 Xe s
13377
Vector 29 Occ=0.000000D+00 E= 3.190628D-01
13378
MO Center= 4.0D-14, 1.4D-14, -2.2D-14, r^2= 5.0D+00
13379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13380
----- ------------ --------------- ----- ------------ ---------------
13381
20 1.317745 1 Xe py 17 -1.188177 1 Xe py
13382
14 -0.475812 1 Xe py 21 0.215427 1 Xe pz
13383
11 -0.202211 1 Xe py 18 -0.194245 1 Xe pz
13385
Vector 30 Occ=0.000000D+00 E= 3.190628D-01
13386
MO Center= 1.2D-14, -6.8D-15, 1.0D-14, r^2= 5.0D+00
13387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13388
----- ------------ --------------- ----- ------------ ---------------
13389
21 0.945460 1 Xe pz 19 0.919873 1 Xe px
13390
18 -0.852496 1 Xe pz 16 -0.829425 1 Xe px
13391
15 -0.341387 1 Xe pz 13 -0.332148 1 Xe px
13392
20 -0.241415 1 Xe py 17 0.217678 1 Xe py
13394
Vector 31 Occ=0.000000D+00 E= 3.190628D-01
13395
MO Center= -5.0D-15, -5.7D-15, 7.3D-15, r^2= 5.0D+00
13396
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13397
----- ------------ --------------- ----- ------------ ---------------
13398
19 0.967831 1 Xe px 21 -0.926303 1 Xe pz
13399
16 -0.872668 1 Xe px 18 0.835224 1 Xe pz
13400
13 -0.349464 1 Xe px 15 0.334470 1 Xe pz
13402
Vector 32 Occ=0.000000D+00 E= 4.433463D-01
13403
MO Center= -1.9D-14, 6.3D-15, 2.9D-14, r^2= 1.9D+00
13404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13405
----- ------------ --------------- ----- ------------ ---------------
13406
36 1.038928 1 Xe dxz 38 -0.783712 1 Xe dyz
13407
35 0.634890 1 Xe dxy 39 0.599929 1 Xe dzz
13408
34 -0.478915 1 Xe dxx 30 0.351438 1 Xe dxz
13409
32 -0.265107 1 Xe dyz 29 0.214765 1 Xe dxy
13410
33 0.202938 1 Xe dzz 28 -0.162003 1 Xe dxx
13412
Vector 33 Occ=0.000000D+00 E= 4.433463D-01
13413
MO Center= -1.6D-15, -1.0D-16, 3.6D-16, r^2= 1.9D+00
13414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13415
----- ------------ --------------- ----- ------------ ---------------
13416
36 1.263981 1 Xe dxz 39 -0.648460 1 Xe dzz
13417
34 0.637832 1 Xe dxx 30 0.427567 1 Xe dxz
13418
33 -0.219355 1 Xe dzz 28 0.215760 1 Xe dxx
13419
35 0.215434 1 Xe dxy 24 -0.151180 1 Xe dxz
13421
Vector 34 Occ=0.000000D+00 E= 4.433463D-01
13422
MO Center= -1.2D-14, 1.5D-15, 8.5D-15, r^2= 1.9D+00
13423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13424
----- ------------ --------------- ----- ------------ ---------------
13425
35 1.184801 1 Xe dxy 38 -0.910134 1 Xe dyz
13426
36 -0.791918 1 Xe dxz 29 0.400783 1 Xe dxy
13427
34 0.376537 1 Xe dxx 32 -0.307871 1 Xe dyz
13428
30 -0.267882 1 Xe dxz 39 -0.258849 1 Xe dzz
13430
Vector 35 Occ=0.000000D+00 E= 4.433463D-01
13431
MO Center= 5.8D-17, 9.4D-16, 3.2D-16, r^2= 1.9D+00
13432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13433
----- ------------ --------------- ----- ------------ ---------------
13434
37 1.035676 1 Xe dyy 34 -0.549161 1 Xe dxx
13435
39 -0.486515 1 Xe dzz 31 0.350338 1 Xe dyy
13436
38 -0.216950 1 Xe dyz 35 0.187862 1 Xe dxy
13437
28 -0.185765 1 Xe dxx 33 -0.164574 1 Xe dzz
13439
Vector 36 Occ=0.000000D+00 E= 4.433463D-01
13440
MO Center= 2.7D-16, 2.7D-15, 9.5D-16, r^2= 1.9D+00
13441
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13442
----- ------------ --------------- ----- ------------ ---------------
13443
38 1.345113 1 Xe dyz 35 1.189939 1 Xe dxy
13444
32 0.455012 1 Xe dyz 29 0.402521 1 Xe dxy
13445
26 -0.160884 1 Xe dyz
13447
Vector 37 Occ=0.000000D+00 E= 1.360930D+00
13448
MO Center= 8.4D-17, 3.1D-17, -1.3D-16, r^2= 2.7D+00
13449
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13450
----- ------------ --------------- ----- ------------ ---------------
13451
6 5.723788 1 Xe s 34 -2.753090 1 Xe dxx
13452
37 -2.753090 1 Xe dyy 39 -2.753090 1 Xe dzz
13453
28 1.668539 1 Xe dxx 31 1.668539 1 Xe dyy
13454
33 1.668539 1 Xe dzz 4 1.566567 1 Xe s
13458
Task times cpu: 31.6s wall: 31.6s
13461
NWChem Input Module
13462
-------------------
13465
xc_inp: hfexch multiplicative factor not found.
13466
cpw6b95 uses PW91LDA as defaults.These defaults cannot be changed
13472
int_init: cando_txs set to always be F
13473
Caching 1-el integrals
13475
General Information
13476
-------------------
13477
SCF calculation type: DFT
13478
Wavefunction type: closed shell.
13480
No. of electrons : 54
13481
Alpha electrons : 27
13482
Beta electrons : 27
13484
Spin multiplicity: 1
13485
Use of symmetry is: off; symmetry adaption is: off
13486
Maximum number of iterations: 30
13487
AO basis - number of functions: 39
13488
number of shells: 14
13489
Convergence on energy requested: 1.00D-06
13490
Convergence on density requested: 1.00D-05
13491
Convergence on gradient requested: 5.00D-04
13495
Hartree-Fock (Exact) Exchange 1.000
13496
PW6B95 Correlation Potential 1.000 non-local
13500
Grid used for XC integration: medium
13501
Radial quadrature: Mura-Knowles
13502
Angular quadrature: Lebedev.
13503
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13504
--- ---------- --------- --------- ---------
13505
Xe 1.40 123 6.0 590
13506
Grid pruning is: on
13507
Number of quadrature shells: 123
13508
Spatial weights used: Erf1
13510
Convergence Information
13511
-----------------------
13512
Convergence aids based upon iterative change in
13513
total energy or number of iterations.
13514
Levelshifting, if invoked, occurs when the
13515
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13516
DIIS, if invoked, will attempt to extrapolate
13517
using up to (NFOCK): 10 stored Fock matrices.
13519
Damping( 0%) Levelshifting(0.5) DIIS
13520
--------------- ------------------- ---------------
13521
dE on: start ASAP start
13522
dE off: 2 iters 30 iters 30 iters
13525
Screening Tolerance Information
13526
-------------------------------
13527
Density screening/tol_rho: 1.00D-10
13528
AO Gaussian exp screening on grid/accAOfunc: 14
13529
CD Gaussian exp screening on grid/accCDfunc: 20
13530
XC Gaussian exp screening on grid/accXCfunc: 20
13531
Schwarz screening/accCoul: 1.00D-08
13534
Superposition of Atomic Density Guess
13535
-------------------------------------
13537
Sum of atomic energies: -7231.25406038
13539
Non-variational initial energy
13540
------------------------------
13542
Total energy = -7231.254059
13543
1-e energy = -9930.471514
13544
2-e energy = 2699.217456
13548
Time after variat. SCF: 1313.0
13549
Time prior to 1st pass: 1313.0
13551
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13552
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13553
Max. records in memory = 27 Max. recs in file = 56104
13556
Memory utilization after 1st SCF pass:
13557
Heap Space remaining (MW): 12.77 12774765
13558
Stack Space remaining (MW): 13.11 13106904
13560
convergence iter energy DeltaE RMS-Dens Diis-err time
13561
---------------- ----- ----------------- --------- --------- --------- ------
13562
d= 0,ls=0.0,diis 1 -7234.8667480378 -7.23D+03 6.06D-03 9.88D-03 1318.7
13564
d= 0,ls=0.0,diis 2 -7234.8680902531 -1.34D-03 9.71D-04 6.19D-04 1324.4
13565
d= 0,ls=0.0,diis 3 -7234.8681315644 -4.13D-05 1.49D-04 4.28D-06 1330.0
13566
d= 0,ls=0.0,diis 4 -7234.8681321248 -5.60D-07 2.77D-05 1.08D-07 1335.7
13567
d= 0,ls=0.0,diis 5 -7234.8681321420 -1.72D-08 1.17D-06 4.96D-10 1341.4
13570
Total DFT energy = -7234.868132142031
13571
One electron energy = -9932.611444319089
13572
Coulomb energy = 2880.279038880677
13573
Exchange-Corr. energy = -182.535726703619
13574
Nuclear repulsion energy = 0.000000000000
13576
Numeric. integr. density = 54.000000031655
13578
Total iterative time = 28.4s
13582
DFT Final Molecular Orbital Analysis
13583
------------------------------------
13585
Vector 17 Occ=2.000000D+00 E=-6.047772D+00
13586
MO Center= -1.7D-17, 2.1D-16, 9.2D-17, r^2= 1.9D-01
13587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13588
----- ------------ --------------- ----- ------------ ---------------
13589
14 1.007642 1 Xe py 11 0.616777 1 Xe py
13590
13 -0.563839 1 Xe px 10 -0.345126 1 Xe px
13591
15 0.293080 1 Xe pz 8 -0.180518 1 Xe py
13592
12 0.179394 1 Xe pz
13594
Vector 18 Occ=2.000000D+00 E=-6.047772D+00
13595
MO Center= 6.7D-17, 4.1D-16, -9.2D-18, r^2= 1.9D-01
13596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13597
----- ------------ --------------- ----- ------------ ---------------
13598
13 1.013892 1 Xe px 10 0.620603 1 Xe px
13599
14 0.608898 1 Xe py 11 0.372707 1 Xe py
13600
7 -0.181638 1 Xe px
13602
Vector 19 Occ=2.000000D+00 E=-2.820878D+00
13603
MO Center= 4.9D-17, 1.9D-16, 1.2D-16, r^2= 2.5D-01
13604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13605
----- ------------ --------------- ----- ------------ ---------------
13606
32 1.739233 1 Xe dyz 26 -0.691411 1 Xe dyz
13607
30 0.494955 1 Xe dxz 29 -0.469173 1 Xe dxy
13608
24 -0.196763 1 Xe dxz 23 0.186514 1 Xe dxy
13610
Vector 20 Occ=2.000000D+00 E=-2.820878D+00
13611
MO Center= -6.9D-17, 7.9D-17, 8.2D-17, r^2= 2.5D-01
13612
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13613
----- ------------ --------------- ----- ------------ ---------------
13614
29 1.319479 1 Xe dxy 30 1.322573 1 Xe dxz
13615
23 -0.524543 1 Xe dxy 24 -0.525773 1 Xe dxz
13617
Vector 21 Occ=2.000000D+00 E=-2.820878D+00
13618
MO Center= 7.8D-17, -6.2D-17, 3.5D-17, r^2= 2.5D-01
13619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13620
----- ------------ --------------- ----- ------------ ---------------
13621
29 1.236048 1 Xe dxy 30 -1.222016 1 Xe dxz
13622
32 0.682500 1 Xe dyz 23 -0.491376 1 Xe dxy
13623
24 0.485798 1 Xe dxz 26 -0.271319 1 Xe dyz
13625
Vector 22 Occ=2.000000D+00 E=-2.820878D+00
13626
MO Center= 3.7D-16, 2.8D-17, -2.0D-16, r^2= 2.5D-01
13627
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13628
----- ------------ --------------- ----- ------------ ---------------
13629
28 1.058469 1 Xe dxx 33 -0.707269 1 Xe dzz
13630
22 -0.420782 1 Xe dxx 31 -0.351200 1 Xe dyy
13631
27 0.281166 1 Xe dzz
13633
Vector 23 Occ=2.000000D+00 E=-2.820878D+00
13634
MO Center= -2.1D-17, 1.7D-16, -7.6D-17, r^2= 2.5D-01
13635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13636
----- ------------ --------------- ----- ------------ ---------------
13637
31 1.019800 1 Xe dyy 33 -0.813439 1 Xe dzz
13638
25 -0.405409 1 Xe dyy 27 0.323373 1 Xe dzz
13639
28 -0.206361 1 Xe dxx
13641
Vector 24 Occ=2.000000D+00 E=-9.771252D-01
13642
MO Center= -2.7D-15, -1.4D-15, 6.8D-16, r^2= 1.2D+00
13643
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13644
----- ------------ --------------- ----- ------------ ---------------
13645
5 0.700307 1 Xe s 4 0.512137 1 Xe s
13646
6 -0.471123 1 Xe s 3 -0.274937 1 Xe s
13648
Vector 25 Occ=2.000000D+00 E=-4.892264D-01
13649
MO Center= 6.1D-15, 4.9D-15, 3.2D-16, r^2= 1.7D+00
13650
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13651
----- ------------ --------------- ----- ------------ ---------------
13652
16 0.690378 1 Xe px 17 0.528306 1 Xe py
13653
13 0.407555 1 Xe px 18 -0.387085 1 Xe pz
13654
14 0.311878 1 Xe py 15 -0.228510 1 Xe pz
13655
10 0.182754 1 Xe px 19 0.164390 1 Xe px
13657
Vector 26 Occ=2.000000D+00 E=-4.892264D-01
13658
MO Center= -7.4D-16, -7.2D-16, 2.9D-16, r^2= 1.7D+00
13659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13660
----- ------------ --------------- ----- ------------ ---------------
13661
17 0.791096 1 Xe py 14 0.467012 1 Xe py
13662
16 -0.445893 1 Xe px 18 0.284447 1 Xe pz
13663
13 -0.263227 1 Xe px 11 0.209415 1 Xe py
13664
20 0.188373 1 Xe py 15 0.167919 1 Xe pz
13666
Vector 27 Occ=2.000000D+00 E=-4.892264D-01
13667
MO Center= -3.7D-16, 3.2D-15, -5.1D-18, r^2= 1.7D+00
13668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13669
----- ------------ --------------- ----- ------------ ---------------
13670
18 0.821473 1 Xe pz 15 0.484945 1 Xe pz
13671
16 0.479709 1 Xe px 13 0.283189 1 Xe px
13672
12 0.217456 1 Xe pz 21 0.195606 1 Xe pz
13674
Vector 28 Occ=0.000000D+00 E= 2.775302D-01
13675
MO Center= -5.1D-14, -2.0D-14, -3.0D-14, r^2= 4.3D+00
13676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13677
----- ------------ --------------- ----- ------------ ---------------
13678
6 5.145341 1 Xe s 5 1.715610 1 Xe s
13679
34 -1.324156 1 Xe dxx 37 -1.324156 1 Xe dyy
13680
39 -1.324156 1 Xe dzz 4 0.749596 1 Xe s
13681
28 0.696308 1 Xe dxx 31 0.696308 1 Xe dyy
13682
33 0.696308 1 Xe dzz 3 -0.386407 1 Xe s
13684
Vector 29 Occ=0.000000D+00 E= 3.183053D-01
13685
MO Center= 2.7D-14, -2.0D-14, 2.4D-14, r^2= 5.0D+00
13686
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13687
----- ------------ --------------- ----- ------------ ---------------
13688
21 1.099909 1 Xe pz 18 -0.991811 1 Xe pz
13689
20 -0.732274 1 Xe py 17 0.660306 1 Xe py
13690
15 -0.397182 1 Xe pz 14 0.264427 1 Xe py
13691
19 0.228654 1 Xe px 16 -0.206182 1 Xe px
13692
12 -0.168796 1 Xe pz
13694
Vector 30 Occ=0.000000D+00 E= 3.183053D-01
13695
MO Center= 4.1D-15, 2.6D-14, 1.8D-14, r^2= 5.0D+00
13696
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13697
----- ------------ --------------- ----- ------------ ---------------
13698
20 1.104044 1 Xe py 17 -0.995539 1 Xe py
13699
21 0.755057 1 Xe pz 18 -0.680851 1 Xe pz
13700
14 -0.398675 1 Xe py 15 -0.272655 1 Xe pz
13701
11 -0.169430 1 Xe py
13703
Vector 31 Occ=0.000000D+00 E= 3.183053D-01
13704
MO Center= 4.9D-14, 2.5D-15, -4.9D-15, r^2= 5.0D+00
13705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13706
----- ------------ --------------- ----- ------------ ---------------
13707
19 1.317855 1 Xe px 16 -1.188336 1 Xe px
13708
13 -0.475883 1 Xe px 20 0.207775 1 Xe py
13709
10 -0.202242 1 Xe px 17 -0.187355 1 Xe py
13711
Vector 32 Occ=0.000000D+00 E= 4.428760D-01
13712
MO Center= -3.2D-14, 7.0D-15, -8.6D-15, r^2= 1.9D+00
13713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13714
----- ------------ --------------- ----- ------------ ---------------
13715
35 1.731683 1 Xe dxy 29 0.585760 1 Xe dxy
13716
38 0.489616 1 Xe dyz 23 -0.207114 1 Xe dxy
13717
36 -0.168785 1 Xe dxz 32 0.165618 1 Xe dyz
13719
Vector 33 Occ=0.000000D+00 E= 4.428760D-01
13720
MO Center= 9.5D-17, 1.5D-15, 1.5D-15, r^2= 1.9D+00
13721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13722
----- ------------ --------------- ----- ------------ ---------------
13723
38 1.717269 1 Xe dyz 32 0.580884 1 Xe dyz
13724
35 -0.524717 1 Xe dxy 26 -0.205390 1 Xe dyz
13725
29 -0.177491 1 Xe dxy
13727
Vector 34 Occ=0.000000D+00 E= 4.428760D-01
13728
MO Center= 2.5D-15, 3.8D-16, 2.2D-16, r^2= 1.9D+00
13729
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13730
----- ------------ --------------- ----- ------------ ---------------
13731
36 1.772247 1 Xe dxz 30 0.599481 1 Xe dxz
13732
24 -0.211965 1 Xe dxz 34 -0.212733 1 Xe dxx
13733
37 0.153557 1 Xe dyy
13735
Vector 35 Occ=0.000000D+00 E= 4.428760D-01
13736
MO Center= -1.6D-15, -2.3D-15, 4.2D-16, r^2= 1.9D+00
13737
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13738
----- ------------ --------------- ----- ------------ ---------------
13739
34 0.968583 1 Xe dxx 37 -0.729766 1 Xe dyy
13740
36 0.350647 1 Xe dxz 28 0.327633 1 Xe dxx
13741
38 0.328722 1 Xe dyz 31 -0.246851 1 Xe dyy
13742
39 -0.238817 1 Xe dzz
13744
Vector 36 Occ=0.000000D+00 E= 4.428760D-01
13745
MO Center= -1.9D-16, -1.1D-15, -1.5D-15, r^2= 1.9D+00
13746
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13747
----- ------------ --------------- ----- ------------ ---------------
13748
39 1.019308 1 Xe dzz 37 -0.725367 1 Xe dyy
13749
33 0.344792 1 Xe dzz 34 -0.293941 1 Xe dxx
13750
31 -0.245363 1 Xe dyy
13752
Vector 37 Occ=0.000000D+00 E= 1.360000D+00
13753
MO Center= -3.6D-17, -1.0D-16, 2.8D-16, r^2= 2.7D+00
13754
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13755
----- ------------ --------------- ----- ------------ ---------------
13756
6 5.723497 1 Xe s 34 -2.753053 1 Xe dxx
13757
37 -2.753053 1 Xe dyy 39 -2.753053 1 Xe dzz
13758
28 1.668614 1 Xe dxx 31 1.668614 1 Xe dyy
13759
33 1.668614 1 Xe dzz 4 1.566811 1 Xe s
13763
Task times cpu: 31.6s wall: 31.6s
13766
NWChem Input Module
13767
-------------------
13770
xc_inp: hfexch multiplicative factor not found.
13771
cpwb6k uses PW91LDA as defaults.These defaults cannot be changed
13777
int_init: cando_txs set to always be F
13778
Caching 1-el integrals
13780
General Information
13781
-------------------
13782
SCF calculation type: DFT
13783
Wavefunction type: closed shell.
13785
No. of electrons : 54
13786
Alpha electrons : 27
13787
Beta electrons : 27
13789
Spin multiplicity: 1
13790
Use of symmetry is: off; symmetry adaption is: off
13791
Maximum number of iterations: 30
13792
AO basis - number of functions: 39
13793
number of shells: 14
13794
Convergence on energy requested: 1.00D-06
13795
Convergence on density requested: 1.00D-05
13796
Convergence on gradient requested: 5.00D-04
13800
Hartree-Fock (Exact) Exchange 1.000
13801
PWB6K Correlation Potential 1.000 non-local
13805
Grid used for XC integration: medium
13806
Radial quadrature: Mura-Knowles
13807
Angular quadrature: Lebedev.
13808
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
13809
--- ---------- --------- --------- ---------
13810
Xe 1.40 123 6.0 590
13811
Grid pruning is: on
13812
Number of quadrature shells: 123
13813
Spatial weights used: Erf1
13815
Convergence Information
13816
-----------------------
13817
Convergence aids based upon iterative change in
13818
total energy or number of iterations.
13819
Levelshifting, if invoked, occurs when the
13820
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
13821
DIIS, if invoked, will attempt to extrapolate
13822
using up to (NFOCK): 10 stored Fock matrices.
13824
Damping( 0%) Levelshifting(0.5) DIIS
13825
--------------- ------------------- ---------------
13826
dE on: start ASAP start
13827
dE off: 2 iters 30 iters 30 iters
13830
Screening Tolerance Information
13831
-------------------------------
13832
Density screening/tol_rho: 1.00D-10
13833
AO Gaussian exp screening on grid/accAOfunc: 14
13834
CD Gaussian exp screening on grid/accCDfunc: 20
13835
XC Gaussian exp screening on grid/accXCfunc: 20
13836
Schwarz screening/accCoul: 1.00D-08
13839
Superposition of Atomic Density Guess
13840
-------------------------------------
13842
Sum of atomic energies: -7231.25406038
13844
Non-variational initial energy
13845
------------------------------
13847
Total energy = -7231.254059
13848
1-e energy = -9930.471514
13849
2-e energy = 2699.217456
13853
Time after variat. SCF: 1344.5
13854
Time prior to 1st pass: 1344.5
13856
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
13857
Record size in doubles = 12289 No. of grid_pts per rec = 3070
13858
Max. records in memory = 27 Max. recs in file = 56104
13861
Memory utilization after 1st SCF pass:
13862
Heap Space remaining (MW): 12.77 12774765
13863
Stack Space remaining (MW): 13.11 13106904
13865
convergence iter energy DeltaE RMS-Dens Diis-err time
13866
---------------- ----- ----------------- --------- --------- --------- ------
13867
d= 0,ls=0.0,diis 1 -7234.7470793294 -7.23D+03 6.04D-03 9.90D-03 1350.3
13869
d= 0,ls=0.0,diis 2 -7234.7483990768 -1.32D-03 9.67D-04 6.07D-04 1356.0
13870
d= 0,ls=0.0,diis 3 -7234.7484394542 -4.04D-05 1.52D-04 4.32D-06 1361.6
13871
d= 0,ls=0.0,diis 4 -7234.7484400442 -5.90D-07 2.81D-05 1.19D-07 1367.3
13872
d= 0,ls=0.0,diis 5 -7234.7484400628 -1.86D-08 1.27D-06 3.10D-10 1373.0
13875
Total DFT energy = -7234.748440062772
13876
One electron energy = -9932.589042698579
13877
Coulomb energy = 2880.256038913614
13878
Exchange-Corr. energy = -182.415436277807
13879
Nuclear repulsion energy = 0.000000000000
13881
Numeric. integr. density = 54.000000031680
13883
Total iterative time = 28.4s
13887
DFT Final Molecular Orbital Analysis
13888
------------------------------------
13890
Vector 17 Occ=2.000000D+00 E=-6.047911D+00
13891
MO Center= 1.5D-16, 1.7D-17, -4.2D-16, r^2= 1.9D-01
13892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13893
----- ------------ --------------- ----- ------------ ---------------
13894
14 1.060284 1 Xe py 11 0.648998 1 Xe py
13895
15 -0.469466 1 Xe pz 12 -0.287360 1 Xe pz
13896
13 -0.273013 1 Xe px 8 -0.189950 1 Xe py
13897
10 -0.167111 1 Xe px
13899
Vector 18 Occ=2.000000D+00 E=-6.047911D+00
13900
MO Center= -3.1D-17, 2.3D-16, 1.3D-16, r^2= 1.9D-01
13901
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13902
----- ------------ --------------- ----- ------------ ---------------
13903
13 1.158387 1 Xe px 10 0.709047 1 Xe px
13904
14 0.227608 1 Xe py 7 -0.207525 1 Xe px
13905
15 -0.159596 1 Xe pz
13907
Vector 19 Occ=2.000000D+00 E=-2.820285D+00
13908
MO Center= 2.4D-17, 1.0D-16, -9.4D-17, r^2= 2.5D-01
13909
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13910
----- ------------ --------------- ----- ------------ ---------------
13911
32 1.824343 1 Xe dyz 26 -0.725249 1 Xe dyz
13912
30 0.400816 1 Xe dxz 24 -0.159340 1 Xe dxz
13914
Vector 20 Occ=2.000000D+00 E=-2.820285D+00
13915
MO Center= 1.5D-16, -4.1D-17, -8.0D-18, r^2= 2.5D-01
13916
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13917
----- ------------ --------------- ----- ------------ ---------------
13918
30 1.821605 1 Xe dxz 24 -0.724161 1 Xe dxz
13919
32 -0.396980 1 Xe dyz 26 0.157815 1 Xe dyz
13921
Vector 21 Occ=2.000000D+00 E=-2.820285D+00
13922
MO Center= -4.5D-16, -3.5D-17, -2.4D-18, r^2= 2.5D-01
13923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13924
----- ------------ --------------- ----- ------------ ---------------
13925
29 1.863188 1 Xe dxy 23 -0.740692 1 Xe dxy
13927
Vector 22 Occ=2.000000D+00 E=-2.820285D+00
13928
MO Center= 2.4D-16, -7.8D-17, -9.5D-18, r^2= 2.5D-01
13929
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13930
----- ------------ --------------- ----- ------------ ---------------
13931
28 1.077998 1 Xe dxx 31 -0.553454 1 Xe dyy
13932
33 -0.524544 1 Xe dzz 22 -0.428547 1 Xe dxx
13933
25 0.220020 1 Xe dyy 27 0.208527 1 Xe dzz
13935
Vector 23 Occ=2.000000D+00 E=-2.820285D+00
13936
MO Center= 8.7D-19, 1.5D-16, -1.7D-16, r^2= 2.5D-01
13937
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13938
----- ------------ --------------- ----- ------------ ---------------
13939
33 -0.942284 1 Xe dzz 31 0.925838 1 Xe dyy
13940
27 0.374595 1 Xe dzz 25 -0.368057 1 Xe dyy
13942
Vector 24 Occ=2.000000D+00 E=-9.763093D-01
13943
MO Center= 3.0D-17, -1.3D-15, 3.0D-16, r^2= 1.2D+00
13944
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13945
----- ------------ --------------- ----- ------------ ---------------
13946
5 0.699508 1 Xe s 4 0.512607 1 Xe s
13947
6 -0.470094 1 Xe s 3 -0.274874 1 Xe s
13949
Vector 25 Occ=2.000000D+00 E=-4.882950D-01
13950
MO Center= 8.6D-15, 3.2D-15, -4.6D-15, r^2= 1.7D+00
13951
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13952
----- ------------ --------------- ----- ------------ ---------------
13953
17 0.935354 1 Xe py 14 0.552203 1 Xe py
13954
11 0.247617 1 Xe py 20 0.222831 1 Xe py
13955
18 -0.157702 1 Xe pz
13957
Vector 26 Occ=2.000000D+00 E=-4.882950D-01
13958
MO Center= 2.4D-17, 9.6D-16, 5.0D-16, r^2= 1.7D+00
13959
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13960
----- ------------ --------------- ----- ------------ ---------------
13961
16 0.848170 1 Xe px 13 0.500733 1 Xe px
13962
18 0.431271 1 Xe pz 15 0.254609 1 Xe pz
13963
10 0.224536 1 Xe px 19 0.202061 1 Xe px
13965
Vector 27 Occ=2.000000D+00 E=-4.882950D-01
13966
MO Center= 5.2D-15, -4.5D-15, -5.6D-15, r^2= 1.7D+00
13967
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13968
----- ------------ --------------- ----- ------------ ---------------
13969
18 0.833393 1 Xe pz 15 0.492009 1 Xe pz
13970
16 -0.424693 1 Xe px 13 -0.250725 1 Xe px
13971
12 0.220624 1 Xe pz 21 0.198541 1 Xe pz
13972
17 0.174646 1 Xe py
13974
Vector 28 Occ=0.000000D+00 E= 2.793295D-01
13975
MO Center= -4.6D-14, -3.7D-14, -5.3D-15, r^2= 4.3D+00
13976
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13977
----- ------------ --------------- ----- ------------ ---------------
13978
6 5.146112 1 Xe s 5 1.715279 1 Xe s
13979
34 -1.324590 1 Xe dxx 37 -1.324590 1 Xe dyy
13980
39 -1.324590 1 Xe dzz 4 0.750510 1 Xe s
13981
28 0.696851 1 Xe dxx 31 0.696851 1 Xe dyy
13982
33 0.696851 1 Xe dzz 3 -0.386472 1 Xe s
13984
Vector 29 Occ=0.000000D+00 E= 3.199509D-01
13985
MO Center= 3.3D-14, 4.2D-14, 1.7D-15, r^2= 5.0D+00
13986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13987
----- ------------ --------------- ----- ------------ ---------------
13988
20 1.028980 1 Xe py 17 -0.927912 1 Xe py
13989
19 0.859513 1 Xe px 16 -0.775091 1 Xe px
13990
14 -0.371602 1 Xe py 13 -0.310402 1 Xe px
13991
11 -0.157923 1 Xe py
13993
Vector 30 Occ=0.000000D+00 E= 3.199509D-01
13994
MO Center= 5.3D-15, -4.9D-15, -2.6D-16, r^2= 5.0D+00
13995
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
13996
----- ------------ --------------- ----- ------------ ---------------
13997
19 1.027142 1 Xe px 16 -0.926255 1 Xe px
13998
20 -0.855158 1 Xe py 17 0.771163 1 Xe py
13999
13 -0.370939 1 Xe px 14 0.308829 1 Xe py
14000
10 -0.157641 1 Xe px
14002
Vector 31 Occ=0.000000D+00 E= 3.199509D-01
14003
MO Center= 2.3D-15, -2.6D-15, 9.2D-15, r^2= 5.0D+00
14004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14005
----- ------------ --------------- ----- ------------ ---------------
14006
21 1.336268 1 Xe pz 18 -1.205018 1 Xe pz
14007
15 -0.482575 1 Xe pz 12 -0.205085 1 Xe pz
14009
Vector 32 Occ=0.000000D+00 E= 4.441688D-01
14010
MO Center= -8.2D-15, -1.9D-16, -7.9D-16, r^2= 1.9D+00
14011
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14012
----- ------------ --------------- ----- ------------ ---------------
14013
35 1.303833 1 Xe dxy 36 1.179308 1 Xe dxz
14014
38 0.456705 1 Xe dyz 29 0.441052 1 Xe dxy
14015
30 0.398929 1 Xe dxz 23 -0.155948 1 Xe dxy
14016
32 0.154491 1 Xe dyz
14018
Vector 33 Occ=0.000000D+00 E= 4.441688D-01
14019
MO Center= -9.0D-16, 1.2D-15, 2.7D-15, r^2= 1.9D+00
14020
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14021
----- ------------ --------------- ----- ------------ ---------------
14022
36 1.195037 1 Xe dxz 38 -1.166631 1 Xe dyz
14023
35 -0.656297 1 Xe dxy 30 0.404250 1 Xe dxz
14024
32 -0.394640 1 Xe dyz 29 -0.222008 1 Xe dxy
14025
37 0.156559 1 Xe dyy
14027
Vector 34 Occ=0.000000D+00 E= 4.441688D-01
14028
MO Center= -7.7D-16, 3.8D-15, 2.4D-15, r^2= 1.9D+00
14029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14030
----- ------------ --------------- ----- ------------ ---------------
14031
38 1.261454 1 Xe dyz 35 -1.082428 1 Xe dxy
14032
36 0.693610 1 Xe dxz 32 0.426717 1 Xe dyz
14033
29 -0.366157 1 Xe dxy 30 0.234630 1 Xe dxz
14034
26 -0.150879 1 Xe dyz
14036
Vector 35 Occ=0.000000D+00 E= 4.441688D-01
14037
MO Center= 4.0D-16, 7.6D-16, -6.6D-16, r^2= 1.9D+00
14038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14039
----- ------------ --------------- ----- ------------ ---------------
14040
37 1.016007 1 Xe dyy 39 -0.632951 1 Xe dzz
14041
34 -0.383057 1 Xe dxx 38 0.377996 1 Xe dyz
14042
31 0.343688 1 Xe dyy 33 -0.214111 1 Xe dzz
14044
Vector 36 Occ=0.000000D+00 E= 4.441688D-01
14045
MO Center= 6.5D-16, -7.7D-17, -3.6D-16, r^2= 1.9D+00
14046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14047
----- ------------ --------------- ----- ------------ ---------------
14048
34 0.974481 1 Xe dxx 39 -0.822877 1 Xe dzz
14049
28 0.329641 1 Xe dxx 33 -0.278358 1 Xe dzz
14050
37 -0.151604 1 Xe dyy
14052
Vector 37 Occ=0.000000D+00 E= 1.362573D+00
14053
MO Center= 1.8D-16, 2.8D-17, 4.9D-17, r^2= 2.7D+00
14054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14055
----- ------------ --------------- ----- ------------ ---------------
14056
6 5.722887 1 Xe s 34 -2.752800 1 Xe dxx
14057
37 -2.752800 1 Xe dyy 39 -2.752800 1 Xe dzz
14058
28 1.668232 1 Xe dxx 31 1.668232 1 Xe dyy
14059
33 1.668232 1 Xe dzz 4 1.565988 1 Xe s
14063
Task times cpu: 31.6s wall: 31.6s
14066
NWChem Input Module
14067
-------------------
14070
xc_inp: hfexch multiplicative factor not found.
14071
cvs98 uses PW91LDA as defaults.These defaults cannot be changed
14077
int_init: cando_txs set to always be F
14078
Caching 1-el integrals
14080
General Information
14081
-------------------
14082
SCF calculation type: DFT
14083
Wavefunction type: closed shell.
14085
No. of electrons : 54
14086
Alpha electrons : 27
14087
Beta electrons : 27
14089
Spin multiplicity: 1
14090
Use of symmetry is: off; symmetry adaption is: off
14091
Maximum number of iterations: 30
14092
AO basis - number of functions: 39
14093
number of shells: 14
14094
Convergence on energy requested: 1.00D-06
14095
Convergence on density requested: 1.00D-05
14096
Convergence on gradient requested: 5.00D-04
14100
Hartree-Fock (Exact) Exchange 1.000
14101
VS98 Correlation Functional 1.000 non-local
14105
Grid used for XC integration: medium
14106
Radial quadrature: Mura-Knowles
14107
Angular quadrature: Lebedev.
14108
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14109
--- ---------- --------- --------- ---------
14110
Xe 1.40 123 6.0 590
14111
Grid pruning is: on
14112
Number of quadrature shells: 123
14113
Spatial weights used: Erf1
14115
Convergence Information
14116
-----------------------
14117
Convergence aids based upon iterative change in
14118
total energy or number of iterations.
14119
Levelshifting, if invoked, occurs when the
14120
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14121
DIIS, if invoked, will attempt to extrapolate
14122
using up to (NFOCK): 10 stored Fock matrices.
14124
Damping( 0%) Levelshifting(0.5) DIIS
14125
--------------- ------------------- ---------------
14126
dE on: start ASAP start
14127
dE off: 2 iters 30 iters 30 iters
14130
Screening Tolerance Information
14131
-------------------------------
14132
Density screening/tol_rho: 1.00D-10
14133
AO Gaussian exp screening on grid/accAOfunc: 14
14134
CD Gaussian exp screening on grid/accCDfunc: 20
14135
XC Gaussian exp screening on grid/accXCfunc: 20
14136
Schwarz screening/accCoul: 1.00D-08
14139
Superposition of Atomic Density Guess
14140
-------------------------------------
14142
Sum of atomic energies: -7231.25406038
14144
Non-variational initial energy
14145
------------------------------
14147
Total energy = -7231.254059
14148
1-e energy = -9930.471514
14149
2-e energy = 2699.217456
14153
Time after variat. SCF: 1376.2
14154
Time prior to 1st pass: 1376.2
14156
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14157
Record size in doubles = 12289 No. of grid_pts per rec = 3070
14158
Max. records in memory = 27 Max. recs in file = 56104
14161
Memory utilization after 1st SCF pass:
14162
Heap Space remaining (MW): 12.77 12774765
14163
Stack Space remaining (MW): 13.11 13106904
14165
convergence iter energy DeltaE RMS-Dens Diis-err time
14166
---------------- ----- ----------------- --------- --------- --------- ------
14167
d= 0,ls=0.0,diis 1 -7234.3364023929 -7.23D+03 6.73D-03 1.21D-01 1381.9
14169
d= 0,ls=0.0,diis 2 -7234.3374557979 -1.05D-03 1.13D-03 2.58D-04 1387.6
14170
d= 0,ls=0.0,diis 3 -7234.3374704020 -1.46D-05 9.28D-05 4.69D-06 1393.3
14171
d= 0,ls=0.0,diis 4 -7234.3374708565 -4.54D-07 2.46D-05 2.26D-07 1399.0
14172
d= 0,ls=0.0,diis 5 -7234.3374708745 -1.80D-08 3.75D-06 5.57D-09 1404.7
14175
Total DFT energy = -7234.337470874532
14176
One electron energy = -9931.405027946425
14177
Coulomb energy = 2879.050136609123
14178
Exchange-Corr. energy = -181.982579537230
14179
Nuclear repulsion energy = 0.000000000000
14181
Numeric. integr. density = 54.000000036995
14183
Total iterative time = 28.6s
14187
DFT Final Molecular Orbital Analysis
14188
------------------------------------
14190
Vector 17 Occ=2.000000D+00 E=-6.062100D+00
14191
MO Center= 1.4D-15, -6.1D-16, 1.1D-15, r^2= 1.9D-01
14192
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14193
----- ------------ --------------- ----- ------------ ---------------
14194
15 1.086305 1 Xe pz 12 0.663652 1 Xe pz
14195
14 -0.422156 1 Xe py 11 -0.257906 1 Xe py
14196
13 -0.255726 1 Xe px 9 -0.194048 1 Xe pz
14197
10 -0.156230 1 Xe px
14199
Vector 18 Occ=2.000000D+00 E=-6.062100D+00
14200
MO Center= 1.2D-15, -8.8D-16, -3.8D-16, r^2= 1.9D-01
14201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14202
----- ------------ --------------- ----- ------------ ---------------
14203
14 1.115894 1 Xe py 11 0.681729 1 Xe py
14204
15 0.407135 1 Xe pz 12 0.248729 1 Xe pz
14205
8 -0.199334 1 Xe py
14207
Vector 19 Occ=2.000000D+00 E=-2.820760D+00
14208
MO Center= -6.5D-16, 3.9D-16, 2.1D-16, r^2= 2.5D-01
14209
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14210
----- ------------ --------------- ----- ------------ ---------------
14211
29 1.787721 1 Xe dxy 23 -0.709881 1 Xe dxy
14212
32 -0.518194 1 Xe dyz 26 0.205768 1 Xe dyz
14213
30 -0.155599 1 Xe dxz
14215
Vector 20 Occ=2.000000D+00 E=-2.820760D+00
14216
MO Center= -4.7D-16, -5.5D-16, -6.6D-16, r^2= 2.5D-01
14217
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14218
----- ------------ --------------- ----- ------------ ---------------
14219
32 1.443123 1 Xe dyz 30 1.073048 1 Xe dxz
14220
26 -0.573045 1 Xe dyz 29 0.510610 1 Xe dxy
14221
24 -0.426093 1 Xe dxz 23 -0.202756 1 Xe dxy
14223
Vector 21 Occ=2.000000D+00 E=-2.820760D+00
14224
MO Center= -8.4D-16, 5.5D-16, 1.8D-16, r^2= 2.5D-01
14225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14226
----- ------------ --------------- ----- ------------ ---------------
14227
30 1.522920 1 Xe dxz 32 -1.069615 1 Xe dyz
14228
24 -0.604731 1 Xe dxz 26 0.424730 1 Xe dyz
14229
29 -0.175927 1 Xe dxy
14231
Vector 22 Occ=2.000000D+00 E=-2.820760D+00
14232
MO Center= -3.7D-15, 7.9D-16, -8.5D-17, r^2= 2.5D-01
14233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14234
----- ------------ --------------- ----- ------------ ---------------
14235
28 1.008531 1 Xe dxx 31 -0.835268 1 Xe dyy
14236
22 -0.400474 1 Xe dxx 25 0.331674 1 Xe dyy
14237
33 -0.173263 1 Xe dzz
14239
Vector 23 Occ=2.000000D+00 E=-2.820760D+00
14240
MO Center= -4.5D-16, -4.0D-16, -1.8D-16, r^2= 2.5D-01
14241
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14242
----- ------------ --------------- ----- ------------ ---------------
14243
33 1.064776 1 Xe dzz 31 -0.683531 1 Xe dyy
14244
27 -0.422809 1 Xe dzz 28 -0.381245 1 Xe dxx
14245
25 0.271421 1 Xe dyy 22 0.151387 1 Xe dxx
14247
Vector 24 Occ=2.000000D+00 E=-9.658488D-01
14248
MO Center= 2.2D-14, 1.3D-14, 6.8D-15, r^2= 1.2D+00
14249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14250
----- ------------ --------------- ----- ------------ ---------------
14251
5 0.711045 1 Xe s 6 -0.495434 1 Xe s
14252
4 0.441798 1 Xe s 3 -0.268124 1 Xe s
14254
Vector 25 Occ=2.000000D+00 E=-4.858701D-01
14255
MO Center= -3.6D-15, -9.5D-16, 1.0D-15, r^2= 1.8D+00
14256
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14257
----- ------------ --------------- ----- ------------ ---------------
14258
16 0.844011 1 Xe px 13 0.498832 1 Xe px
14259
18 0.402074 1 Xe pz 15 0.237636 1 Xe pz
14260
10 0.223165 1 Xe px 19 0.221100 1 Xe px
14262
Vector 26 Occ=2.000000D+00 E=-4.858701D-01
14263
MO Center= 5.0D-15, 4.8D-15, 8.0D-15, r^2= 1.8D+00
14264
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14265
----- ------------ --------------- ----- ------------ ---------------
14266
18 0.835818 1 Xe pz 15 0.493990 1 Xe pz
14267
16 -0.399878 1 Xe px 13 -0.236338 1 Xe px
14268
12 0.220999 1 Xe pz 21 0.218954 1 Xe pz
14270
Vector 27 Occ=2.000000D+00 E=-4.858701D-01
14271
MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 1.8D+00
14272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14273
----- ------------ --------------- ----- ------------ ---------------
14274
17 0.926478 1 Xe py 14 0.547573 1 Xe py
14275
11 0.244970 1 Xe py 20 0.242703 1 Xe py
14277
Vector 28 Occ=0.000000D+00 E= 2.460305D-01
14278
MO Center= 3.6D-13, 1.7D-13, 7.7D-14, r^2= 4.4D+00
14279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14280
----- ------------ --------------- ----- ------------ ---------------
14281
6 5.320115 1 Xe s 5 1.676596 1 Xe s
14282
34 -1.409359 1 Xe dxx 37 -1.409359 1 Xe dyy
14283
39 -1.409359 1 Xe dzz 4 0.781183 1 Xe s
14284
28 0.738330 1 Xe dxx 31 0.738330 1 Xe dyy
14285
33 0.738330 1 Xe dzz 3 -0.383465 1 Xe s
14287
Vector 29 Occ=0.000000D+00 E= 2.916667D-01
14288
MO Center= -3.4D-13, 3.0D-14, 5.0D-14, r^2= 5.0D+00
14289
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14290
----- ------------ --------------- ----- ------------ ---------------
14291
19 -1.324210 1 Xe px 16 1.209709 1 Xe px
14292
13 0.485245 1 Xe px 10 0.205830 1 Xe px
14293
21 0.151976 1 Xe pz
14295
Vector 30 Occ=0.000000D+00 E= 2.916667D-01
14296
MO Center= -9.3D-16, -9.2D-15, 1.1D-14, r^2= 5.0D+00
14297
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14298
----- ------------ --------------- ----- ------------ ---------------
14299
21 -1.110206 1 Xe pz 18 1.014210 1 Xe pz
14300
20 0.743697 1 Xe py 17 -0.679392 1 Xe py
14301
15 0.406826 1 Xe pz 14 -0.272522 1 Xe py
14302
12 0.172566 1 Xe pz
14304
Vector 31 Occ=0.000000D+00 E= 2.916667D-01
14305
MO Center= -8.0D-14, -1.7D-13, -1.2D-13, r^2= 5.0D+00
14306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14307
----- ------------ --------------- ----- ------------ ---------------
14308
20 -1.106138 1 Xe py 17 1.010494 1 Xe py
14309
21 -0.730752 1 Xe pz 18 0.667566 1 Xe pz
14310
14 0.405335 1 Xe py 15 0.267778 1 Xe pz
14311
19 -0.179200 1 Xe px 11 0.171934 1 Xe py
14312
16 0.163705 1 Xe px
14314
Vector 32 Occ=0.000000D+00 E= 4.397914D-01
14315
MO Center= 4.3D-14, -1.8D-14, -2.4D-14, r^2= 1.9D+00
14316
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14317
----- ------------ --------------- ----- ------------ ---------------
14318
36 1.738444 1 Xe dxz 30 0.584787 1 Xe dxz
14319
38 -0.503918 1 Xe dyz 24 -0.206410 1 Xe dxz
14320
32 -0.169511 1 Xe dyz
14322
Vector 33 Occ=0.000000D+00 E= 4.397914D-01
14323
MO Center= 1.1D-14, -1.9D-16, -5.9D-17, r^2= 1.9D+00
14324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14325
----- ------------ --------------- ----- ------------ ---------------
14326
35 1.816024 1 Xe dxy 29 0.610884 1 Xe dxy
14327
23 -0.215622 1 Xe dxy
14329
Vector 34 Occ=0.000000D+00 E= 4.397914D-01
14330
MO Center= -2.0D-15, -6.8D-15, 2.1D-15, r^2= 1.9D+00
14331
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14332
----- ------------ --------------- ----- ------------ ---------------
14333
38 1.744425 1 Xe dyz 32 0.586799 1 Xe dyz
14334
36 0.508531 1 Xe dxz 26 -0.207121 1 Xe dyz
14335
30 0.171062 1 Xe dxz
14337
Vector 35 Occ=0.000000D+00 E= 4.397914D-01
14338
MO Center= 1.8D-16, -4.5D-15, -1.0D-15, r^2= 1.9D+00
14339
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14340
----- ------------ --------------- ----- ------------ ---------------
14341
39 -0.942531 1 Xe dzz 37 0.864901 1 Xe dyy
14342
33 -0.317054 1 Xe dzz 31 0.290940 1 Xe dyy
14344
Vector 36 Occ=0.000000D+00 E= 4.397914D-01
14345
MO Center= -1.2D-14, -2.6D-15, -9.0D-16, r^2= 1.9D+00
14346
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14347
----- ------------ --------------- ----- ------------ ---------------
14348
34 1.045812 1 Xe dxx 37 -0.587088 1 Xe dyy
14349
39 -0.458725 1 Xe dzz 28 0.351796 1 Xe dxx
14350
31 -0.197488 1 Xe dyy 33 -0.154308 1 Xe dzz
14352
Vector 37 Occ=0.000000D+00 E= 1.342364D+00
14353
MO Center= 9.8D-16, 5.0D-16, 1.7D-16, r^2= 2.6D+00
14354
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14355
----- ------------ --------------- ----- ------------ ---------------
14356
6 5.590676 1 Xe s 34 -2.731526 1 Xe dxx
14357
37 -2.731526 1 Xe dyy 39 -2.731526 1 Xe dzz
14358
28 1.725137 1 Xe dxx 31 1.725137 1 Xe dyy
14359
33 1.725137 1 Xe dzz 4 1.686892 1 Xe s
14363
Task times cpu: 31.8s wall: 31.8s
14366
NWChem Input Module
14367
-------------------
14370
pbe96 is a nonlocal functional; adding pw91lda local functional.
14376
int_init: cando_txs set to always be F
14377
Caching 1-el integrals
14379
General Information
14380
-------------------
14381
SCF calculation type: DFT
14382
Wavefunction type: closed shell.
14384
No. of electrons : 54
14385
Alpha electrons : 27
14386
Beta electrons : 27
14388
Spin multiplicity: 1
14389
Use of symmetry is: off; symmetry adaption is: off
14390
Maximum number of iterations: 30
14391
AO basis - number of functions: 39
14392
number of shells: 14
14393
Convergence on energy requested: 1.00D-06
14394
Convergence on density requested: 1.00D-05
14395
Convergence on gradient requested: 5.00D-04
14399
RevPBE Exchange Functional 1.000
14400
Perdew 1991 LDA Correlation Functional 1.000 local
14401
PerdewBurkeErnz. Correlation Functional 1.000 non-local
14405
Grid used for XC integration: medium
14406
Radial quadrature: Mura-Knowles
14407
Angular quadrature: Lebedev.
14408
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14409
--- ---------- --------- --------- ---------
14410
Xe 1.40 123 6.0 590
14411
Grid pruning is: on
14412
Number of quadrature shells: 123
14413
Spatial weights used: Erf1
14415
Convergence Information
14416
-----------------------
14417
Convergence aids based upon iterative change in
14418
total energy or number of iterations.
14419
Levelshifting, if invoked, occurs when the
14420
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14421
DIIS, if invoked, will attempt to extrapolate
14422
using up to (NFOCK): 10 stored Fock matrices.
14424
Damping( 0%) Levelshifting(0.5) DIIS
14425
--------------- ------------------- ---------------
14426
dE on: start ASAP start
14427
dE off: 2 iters 30 iters 30 iters
14430
Screening Tolerance Information
14431
-------------------------------
14432
Density screening/tol_rho: 1.00D-10
14433
AO Gaussian exp screening on grid/accAOfunc: 14
14434
CD Gaussian exp screening on grid/accCDfunc: 20
14435
XC Gaussian exp screening on grid/accXCfunc: 20
14436
Schwarz screening/accCoul: 1.00D-08
14439
Superposition of Atomic Density Guess
14440
-------------------------------------
14442
Sum of atomic energies: -7231.25406038
14444
Non-variational initial energy
14445
------------------------------
14447
Total energy = -7231.254059
14448
1-e energy = -9930.471514
14449
2-e energy = 2699.217456
14453
Time after variat. SCF: 1408.0
14454
Time prior to 1st pass: 1408.0
14456
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14457
Record size in doubles = 12289 No. of grid_pts per rec = 3070
14458
Max. records in memory = 27 Max. recs in file = 56104
14461
Memory utilization after 1st SCF pass:
14462
Heap Space remaining (MW): 12.77 12774765
14463
Stack Space remaining (MW): 13.11 13106904
14465
convergence iter energy DeltaE RMS-Dens Diis-err time
14466
---------------- ----- ----------------- --------- --------- --------- ------
14467
d= 0,ls=0.0,diis 1 -7233.6206440745 -7.23D+03 1.55D-02 3.44D+00 1412.4
14469
d= 0,ls=0.0,diis 2 -7233.6263920530 -5.75D-03 4.98D-03 2.97D-03 1416.8
14470
d= 0,ls=0.0,diis 3 -7233.6265791884 -1.87D-04 3.92D-03 1.56D-03 1421.3
14471
d= 0,ls=0.0,diis 4 -7233.6266765492 -9.74D-05 1.72D-03 9.85D-04 1425.7
14472
d= 0,ls=0.0,diis 5 -7233.6268285926 -1.52D-04 1.53D-05 5.65D-08 1430.2
14473
d= 0,ls=0.0,diis 6 -7233.6268286050 -1.24D-08 2.53D-07 1.36D-11 1434.7
14476
Total DFT energy = -7233.626828605012
14477
One electron energy = -9931.536818598954
14478
Coulomb energy = 2879.129659065605
14479
Exchange-Corr. energy = -181.219669071663
14480
Nuclear repulsion energy = 0.000000000000
14482
Numeric. integr. density = 54.000000034847
14484
Total iterative time = 26.7s
14488
DFT Final Molecular Orbital Analysis
14489
------------------------------------
14491
Vector 17 Occ=2.000000D+00 E=-5.089185D+00
14492
MO Center= -6.1D-17, 2.1D-16, 1.2D-16, r^2= 1.9D-01
14493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14494
----- ------------ --------------- ----- ------------ ---------------
14495
14 1.171975 1 Xe py 11 0.721711 1 Xe py
14496
8 -0.211775 1 Xe py 13 0.195988 1 Xe px
14498
Vector 18 Occ=2.000000D+00 E=-5.089185D+00
14499
MO Center= -3.6D-16, -7.6D-18, -1.3D-16, r^2= 1.9D-01
14500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14501
----- ------------ --------------- ----- ------------ ---------------
14502
15 1.185009 1 Xe pz 12 0.729737 1 Xe pz
14503
9 -0.214130 1 Xe pz
14505
Vector 19 Occ=2.000000D+00 E=-2.294246D+00
14506
MO Center= 1.2D-16, -1.5D-16, -2.4D-16, r^2= 2.5D-01
14507
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14508
----- ------------ --------------- ----- ------------ ---------------
14509
30 1.727082 1 Xe dxz 24 -0.692586 1 Xe dxz
14510
32 -0.513015 1 Xe dyz 29 0.485461 1 Xe dxy
14511
26 0.205727 1 Xe dyz 23 -0.194677 1 Xe dxy
14513
Vector 20 Occ=2.000000D+00 E=-2.294246D+00
14514
MO Center= 3.5D-18, -3.3D-17, -1.7D-16, r^2= 2.5D-01
14515
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14516
----- ------------ --------------- ----- ------------ ---------------
14517
32 1.741366 1 Xe dyz 26 -0.698314 1 Xe dyz
14518
30 0.600073 1 Xe dxz 29 -0.297271 1 Xe dxy
14519
24 -0.240638 1 Xe dxz
14521
Vector 21 Occ=2.000000D+00 E=-2.294246D+00
14522
MO Center= -4.4D-16, 4.4D-16, -2.1D-16, r^2= 2.5D-01
14523
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14524
----- ------------ --------------- ----- ------------ ---------------
14525
29 1.769001 1 Xe dxy 23 -0.709396 1 Xe dxy
14526
32 0.430644 1 Xe dyz 30 -0.364956 1 Xe dxz
14527
26 -0.172695 1 Xe dyz
14529
Vector 22 Occ=2.000000D+00 E=-2.294246D+00
14530
MO Center= -2.2D-17, -5.7D-17, 4.8D-17, r^2= 2.5D-01
14531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14532
----- ------------ --------------- ----- ------------ ---------------
14533
28 1.004848 1 Xe dxx 31 -0.832735 1 Xe dyy
14534
22 -0.402959 1 Xe dxx 25 0.333939 1 Xe dyy
14535
33 -0.172113 1 Xe dzz
14537
Vector 23 Occ=2.000000D+00 E=-2.294246D+00
14538
MO Center= -9.9D-17, -1.7D-17, 1.0D-16, r^2= 2.5D-01
14539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14540
----- ------------ --------------- ----- ------------ ---------------
14541
33 1.059420 1 Xe dzz 31 -0.683410 1 Xe dyy
14542
27 -0.424843 1 Xe dzz 28 -0.376010 1 Xe dxx
14543
25 0.274058 1 Xe dyy 22 0.150786 1 Xe dxx
14545
Vector 24 Occ=2.000000D+00 E=-6.631368D-01
14546
MO Center= 2.9D-16, 8.9D-16, 4.5D-16, r^2= 1.2D+00
14547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14548
----- ------------ --------------- ----- ------------ ---------------
14549
5 0.698202 1 Xe s 4 0.625425 1 Xe s
14550
6 -0.421568 1 Xe s 3 -0.287621 1 Xe s
14552
Vector 25 Occ=2.000000D+00 E=-3.032100D-01
14553
MO Center= -7.8D-16, 6.1D-15, -3.6D-15, r^2= 1.7D+00
14554
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14555
----- ------------ --------------- ----- ------------ ---------------
14556
16 0.868372 1 Xe px 13 0.516901 1 Xe px
14557
17 -0.357715 1 Xe py 10 0.233711 1 Xe px
14558
19 0.219284 1 Xe px 14 -0.212931 1 Xe py
14560
Vector 26 Occ=2.000000D+00 E=-3.032100D-01
14561
MO Center= -1.3D-14, -7.2D-15, -4.1D-15, r^2= 1.7D+00
14562
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14563
----- ------------ --------------- ----- ------------ ---------------
14564
17 0.860971 1 Xe py 14 0.512495 1 Xe py
14565
16 0.341781 1 Xe px 11 0.231720 1 Xe py
14566
20 0.217415 1 Xe py 13 0.203446 1 Xe px
14567
18 -0.168399 1 Xe pz
14569
Vector 27 Occ=2.000000D+00 E=-3.032100D-01
14570
MO Center= -1.2D-15, 5.4D-15, -4.8D-15, r^2= 1.7D+00
14571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14572
----- ------------ --------------- ----- ------------ ---------------
14573
18 0.923943 1 Xe pz 15 0.549980 1 Xe pz
14574
12 0.248668 1 Xe pz 21 0.233317 1 Xe pz
14576
Vector 28 Occ=0.000000D+00 E= 1.537581D-01
14577
MO Center= 5.3D-14, -7.8D-14, 1.5D-13, r^2= 4.2D+00
14578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14579
----- ------------ --------------- ----- ------------ ---------------
14580
6 4.898104 1 Xe s 5 1.752258 1 Xe s
14581
34 -1.205062 1 Xe dxx 37 -1.205062 1 Xe dyy
14582
39 -1.205062 1 Xe dzz 4 0.724562 1 Xe s
14583
28 0.649148 1 Xe dxx 31 0.649148 1 Xe dyy
14584
33 0.649148 1 Xe dzz 3 -0.388889 1 Xe s
14586
Vector 29 Occ=0.000000D+00 E= 1.897801D-01
14587
MO Center= 3.8D-14, -2.0D-14, -1.3D-13, r^2= 5.0D+00
14588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14589
----- ------------ --------------- ----- ------------ ---------------
14590
21 1.266043 1 Xe pz 18 -1.150722 1 Xe pz
14591
15 -0.464384 1 Xe pz 19 -0.386648 1 Xe px
14592
16 0.351429 1 Xe px 20 0.201919 1 Xe py
14593
12 -0.199051 1 Xe pz 17 -0.183527 1 Xe py
14595
Vector 30 Occ=0.000000D+00 E= 1.897801D-01
14596
MO Center= -7.5D-14, 1.4D-14, -3.5D-14, r^2= 5.0D+00
14597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14598
----- ------------ --------------- ----- ------------ ---------------
14599
19 1.279317 1 Xe px 16 -1.162787 1 Xe px
14600
13 -0.469253 1 Xe px 21 0.367263 1 Xe pz
14601
18 -0.333810 1 Xe pz 10 -0.201138 1 Xe px
14603
Vector 31 Occ=0.000000D+00 E= 1.897801D-01
14604
MO Center= -1.6D-14, 1.2D-13, -2.8D-14, r^2= 5.0D+00
14605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14606
----- ------------ --------------- ----- ------------ ---------------
14607
20 1.315585 1 Xe py 17 -1.195751 1 Xe py
14608
14 -0.482556 1 Xe py 21 -0.235341 1 Xe pz
14609
18 0.213905 1 Xe pz 11 -0.206840 1 Xe py
14611
Vector 32 Occ=0.000000D+00 E= 2.674803D-01
14612
MO Center= 4.5D-15, -3.1D-14, 3.7D-14, r^2= 1.9D+00
14613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14614
----- ------------ --------------- ----- ------------ ---------------
14615
35 0.901351 1 Xe dxy 37 -0.757040 1 Xe dyy
14616
39 0.735084 1 Xe dzz 38 0.407798 1 Xe dyz
14617
36 -0.312454 1 Xe dxz 29 0.307878 1 Xe dxy
14618
31 -0.258585 1 Xe dyy 33 0.251085 1 Xe dzz
14620
Vector 33 Occ=0.000000D+00 E= 2.674803D-01
14621
MO Center= 1.6D-14, -9.7D-15, -1.5D-15, r^2= 1.9D+00
14622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14623
----- ------------ --------------- ----- ------------ ---------------
14624
35 1.459707 1 Xe dxy 39 -0.530051 1 Xe dzz
14625
29 0.498598 1 Xe dxy 37 0.480638 1 Xe dyy
14626
38 0.350463 1 Xe dyz 33 -0.181051 1 Xe dzz
14627
23 -0.177850 1 Xe dxy 31 0.164173 1 Xe dyy
14629
Vector 34 Occ=0.000000D+00 E= 2.674803D-01
14630
MO Center= 6.3D-16, 3.2D-15, 2.4D-14, r^2= 1.9D+00
14631
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14632
----- ------------ --------------- ----- ------------ ---------------
14633
36 1.520241 1 Xe dxz 38 -0.762003 1 Xe dyz
14634
30 0.519274 1 Xe dxz 35 0.511631 1 Xe dxy
14635
32 -0.260280 1 Xe dyz 39 0.203991 1 Xe dzz
14636
24 -0.185225 1 Xe dxz 34 -0.182395 1 Xe dxx
14637
29 0.174760 1 Xe dxy
14639
Vector 35 Occ=0.000000D+00 E= 2.674803D-01
14640
MO Center= -2.5D-15, 1.5D-15, -7.3D-16, r^2= 1.9D+00
14641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14642
----- ------------ --------------- ----- ------------ ---------------
14643
38 1.522563 1 Xe dyz 36 0.917965 1 Xe dxz
14644
32 0.520067 1 Xe dyz 30 0.313553 1 Xe dxz
14645
35 -0.312776 1 Xe dxy 26 -0.185508 1 Xe dyz
14647
Vector 36 Occ=0.000000D+00 E= 2.674803D-01
14648
MO Center= -9.2D-16, -5.7D-15, -3.6D-15, r^2= 1.9D+00
14649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14650
----- ------------ --------------- ----- ------------ ---------------
14651
34 1.024977 1 Xe dxx 37 -0.543319 1 Xe dyy
14652
39 -0.481658 1 Xe dzz 28 0.350105 1 Xe dxx
14653
38 -0.340986 1 Xe dyz 31 -0.185584 1 Xe dyy
14654
36 0.175971 1 Xe dxz 33 -0.164522 1 Xe dzz
14656
Vector 37 Occ=0.000000D+00 E= 1.122242D+00
14657
MO Center= -7.4D-16, 6.4D-17, 3.1D-15, r^2= 2.8D+00
14658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14659
----- ------------ --------------- ----- ------------ ---------------
14660
6 5.862328 1 Xe s 34 -2.754184 1 Xe dxx
14661
37 -2.754184 1 Xe dyy 39 -2.754184 1 Xe dzz
14662
28 1.502238 1 Xe dxx 31 1.502238 1 Xe dyy
14663
33 1.502238 1 Xe dzz 5 -1.330270 1 Xe s
14664
4 1.243370 1 Xe s 2 -0.154193 1 Xe s
14667
Task times cpu: 29.9s wall: 30.0s
14670
NWChem Input Module
14671
-------------------
14674
pbe96 is a nonlocal functional; adding pw91lda local functional.
14680
int_init: cando_txs set to always be F
14681
Caching 1-el integrals
14683
General Information
14684
-------------------
14685
SCF calculation type: DFT
14686
Wavefunction type: closed shell.
14688
No. of electrons : 54
14689
Alpha electrons : 27
14690
Beta electrons : 27
14692
Spin multiplicity: 1
14693
Use of symmetry is: off; symmetry adaption is: off
14694
Maximum number of iterations: 30
14695
AO basis - number of functions: 39
14696
number of shells: 14
14697
Convergence on energy requested: 1.00D-06
14698
Convergence on density requested: 1.00D-05
14699
Convergence on gradient requested: 5.00D-04
14703
RPBE Exchange Functional 1.000
14704
Perdew 1991 LDA Correlation Functional 1.000 local
14705
PerdewBurkeErnz. Correlation Functional 1.000 non-local
14709
Grid used for XC integration: medium
14710
Radial quadrature: Mura-Knowles
14711
Angular quadrature: Lebedev.
14712
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
14713
--- ---------- --------- --------- ---------
14714
Xe 1.40 123 6.0 590
14715
Grid pruning is: on
14716
Number of quadrature shells: 123
14717
Spatial weights used: Erf1
14719
Convergence Information
14720
-----------------------
14721
Convergence aids based upon iterative change in
14722
total energy or number of iterations.
14723
Levelshifting, if invoked, occurs when the
14724
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
14725
DIIS, if invoked, will attempt to extrapolate
14726
using up to (NFOCK): 10 stored Fock matrices.
14728
Damping( 0%) Levelshifting(0.5) DIIS
14729
--------------- ------------------- ---------------
14730
dE on: start ASAP start
14731
dE off: 2 iters 30 iters 30 iters
14734
Screening Tolerance Information
14735
-------------------------------
14736
Density screening/tol_rho: 1.00D-10
14737
AO Gaussian exp screening on grid/accAOfunc: 14
14738
CD Gaussian exp screening on grid/accCDfunc: 20
14739
XC Gaussian exp screening on grid/accXCfunc: 20
14740
Schwarz screening/accCoul: 1.00D-08
14743
Superposition of Atomic Density Guess
14744
-------------------------------------
14746
Sum of atomic energies: -7231.25406038
14748
Non-variational initial energy
14749
------------------------------
14751
Total energy = -7231.254059
14752
1-e energy = -9930.471514
14753
2-e energy = 2699.217456
14757
Time after variat. SCF: 1437.9
14758
Time prior to 1st pass: 1437.9
14760
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
14761
Record size in doubles = 12289 No. of grid_pts per rec = 3070
14762
Max. records in memory = 27 Max. recs in file = 56104
14765
Memory utilization after 1st SCF pass:
14766
Heap Space remaining (MW): 12.77 12774765
14767
Stack Space remaining (MW): 13.11 13106904
14769
convergence iter energy DeltaE RMS-Dens Diis-err time
14770
---------------- ----- ----------------- --------- --------- --------- ------
14771
d= 0,ls=0.0,diis 1 -7233.7088086098 -7.23D+03 1.52D-02 3.29D+00 1442.4
14773
d= 0,ls=0.0,diis 2 -7233.7143884051 -5.58D-03 4.81D-03 2.74D-03 1446.8
14774
d= 0,ls=0.0,diis 3 -7233.7145501320 -1.62D-04 3.87D-03 1.46D-03 1451.3
14775
d= 0,ls=0.0,diis 4 -7233.7146371861 -8.71D-05 1.71D-03 9.57D-04 1455.8
14776
d= 0,ls=0.0,diis 5 -7233.7147869007 -1.50D-04 1.47D-05 5.14D-08 1460.2
14777
d= 0,ls=0.0,diis 6 -7233.7147869121 -1.14D-08 3.17D-07 1.67D-11 1464.7
14780
Total DFT energy = -7233.714786912113
14781
One electron energy = -9931.473377245929
14782
Coulomb energy = 2879.065090655271
14783
Exchange-Corr. energy = -181.306500321454
14784
Nuclear repulsion energy = 0.000000000000
14786
Numeric. integr. density = 54.000000035206
14788
Total iterative time = 26.8s
14792
DFT Final Molecular Orbital Analysis
14793
------------------------------------
14795
Vector 17 Occ=2.000000D+00 E=-5.090676D+00
14796
MO Center= 5.9D-16, 8.2D-16, 7.0D-17, r^2= 1.9D-01
14797
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14798
----- ------------ --------------- ----- ------------ ---------------
14799
14 1.007460 1 Xe py 11 0.620360 1 Xe py
14800
13 0.516919 1 Xe px 15 0.362533 1 Xe pz
14801
10 0.318302 1 Xe px 12 0.223235 1 Xe pz
14802
8 -0.182031 1 Xe py
14804
Vector 18 Occ=2.000000D+00 E=-5.090676D+00
14805
MO Center= -1.3D-16, 2.0D-16, 1.6D-16, r^2= 1.9D-01
14806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14807
----- ------------ --------------- ----- ------------ ---------------
14808
15 1.121841 1 Xe pz 12 0.690792 1 Xe pz
14809
13 -0.307643 1 Xe px 14 -0.245843 1 Xe py
14810
9 -0.202698 1 Xe pz 10 -0.189436 1 Xe px
14811
11 -0.151382 1 Xe py
14813
Vector 19 Occ=2.000000D+00 E=-2.295252D+00
14814
MO Center= 1.8D-16, 1.2D-16, -1.0D-16, r^2= 2.5D-01
14815
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14816
----- ------------ --------------- ----- ------------ ---------------
14817
30 1.197688 1 Xe dxz 32 1.116372 1 Xe dyz
14818
29 0.892456 1 Xe dxy 24 -0.480261 1 Xe dxz
14819
26 -0.447654 1 Xe dyz 23 -0.357866 1 Xe dxy
14821
Vector 20 Occ=2.000000D+00 E=-2.295252D+00
14822
MO Center= -4.4D-17, 3.3D-17, 1.0D-16, r^2= 2.5D-01
14823
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14824
----- ------------ --------------- ----- ------------ ---------------
14825
30 1.429123 1 Xe dxz 32 -0.922407 1 Xe dyz
14826
29 -0.767082 1 Xe dxy 24 -0.573065 1 Xe dxz
14827
26 0.369876 1 Xe dyz 23 0.307592 1 Xe dxy
14829
Vector 21 Occ=2.000000D+00 E=-2.295252D+00
14830
MO Center= -1.4D-16, 5.1D-17, 1.1D-16, r^2= 2.5D-01
14831
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14832
----- ------------ --------------- ----- ------------ ---------------
14833
29 1.448583 1 Xe dxy 32 -1.176705 1 Xe dyz
14834
23 -0.580868 1 Xe dxy 26 0.471847 1 Xe dyz
14836
Vector 22 Occ=2.000000D+00 E=-2.295252D+00
14837
MO Center= -3.5D-16, -2.0D-16, -5.3D-17, r^2= 2.5D-01
14838
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14839
----- ------------ --------------- ----- ------------ ---------------
14840
31 1.006633 1 Xe dyy 28 -0.833827 1 Xe dxx
14841
25 -0.403650 1 Xe dyy 22 0.334357 1 Xe dxx
14842
33 -0.172806 1 Xe dzz
14844
Vector 23 Occ=2.000000D+00 E=-2.295252D+00
14845
MO Center= -1.6D-16, -7.2D-17, -1.5D-16, r^2= 2.5D-01
14846
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14847
----- ------------ --------------- ----- ------------ ---------------
14848
33 1.063464 1 Xe dzz 28 -0.680835 1 Xe dxx
14849
27 -0.426439 1 Xe dzz 31 -0.382629 1 Xe dyy
14850
22 0.273008 1 Xe dxx 25 0.153431 1 Xe dyy
14852
Vector 24 Occ=2.000000D+00 E=-6.632718D-01
14853
MO Center= -2.4D-17, 1.3D-15, -1.4D-16, r^2= 1.2D+00
14854
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14855
----- ------------ --------------- ----- ------------ ---------------
14856
5 0.699371 1 Xe s 4 0.622973 1 Xe s
14857
6 -0.420606 1 Xe s 3 -0.287486 1 Xe s
14859
Vector 25 Occ=2.000000D+00 E=-3.034420D-01
14860
MO Center= 2.3D-15, -1.6D-15, 4.5D-15, r^2= 1.7D+00
14861
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14862
----- ------------ --------------- ----- ------------ ---------------
14863
17 0.939592 1 Xe py 14 0.559418 1 Xe py
14864
11 0.252920 1 Xe py 20 0.238770 1 Xe py
14866
Vector 26 Occ=2.000000D+00 E=-3.034420D-01
14867
MO Center= 3.4D-15, -7.8D-16, -2.5D-15, r^2= 1.7D+00
14868
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14869
----- ------------ --------------- ----- ------------ ---------------
14870
16 0.894170 1 Xe px 13 0.532375 1 Xe px
14871
18 -0.288704 1 Xe pz 10 0.240693 1 Xe px
14872
19 0.227227 1 Xe px 15 -0.171890 1 Xe pz
14874
Vector 27 Occ=2.000000D+00 E=-3.034420D-01
14875
MO Center= -3.2D-15, -1.7D-16, -4.0D-16, r^2= 1.7D+00
14876
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14877
----- ------------ --------------- ----- ------------ ---------------
14878
18 0.894976 1 Xe pz 15 0.532855 1 Xe pz
14879
16 0.288641 1 Xe px 12 0.240910 1 Xe pz
14880
21 0.227432 1 Xe pz 13 0.171852 1 Xe px
14882
Vector 28 Occ=0.000000D+00 E= 1.522525D-01
14883
MO Center= -3.4D-13, 5.3D-14, -4.4D-14, r^2= 4.2D+00
14884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14885
----- ------------ --------------- ----- ------------ ---------------
14886
6 4.921142 1 Xe s 5 1.743985 1 Xe s
14887
34 -1.216237 1 Xe dxx 37 -1.216237 1 Xe dyy
14888
39 -1.216237 1 Xe dzz 4 0.737337 1 Xe s
14889
28 0.659154 1 Xe dxx 31 0.659154 1 Xe dyy
14890
33 0.659154 1 Xe dzz 3 -0.388802 1 Xe s
14892
Vector 29 Occ=0.000000D+00 E= 1.862008D-01
14893
MO Center= 2.2D-13, -1.4D-13, -1.5D-13, r^2= 5.0D+00
14894
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14895
----- ------------ --------------- ----- ------------ ---------------
14896
19 -1.020296 1 Xe px 16 0.928164 1 Xe px
14897
20 0.696673 1 Xe py 17 -0.633765 1 Xe py
14898
21 0.515938 1 Xe pz 18 -0.469349 1 Xe pz
14899
13 0.374647 1 Xe px 14 -0.255814 1 Xe py
14900
15 -0.189449 1 Xe pz 10 0.160580 1 Xe px
14902
Vector 30 Occ=0.000000D+00 E= 1.862008D-01
14903
MO Center= 1.7D-13, 1.2D-13, 1.6D-13, r^2= 5.0D+00
14904
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14905
----- ------------ --------------- ----- ------------ ---------------
14906
19 -0.854032 1 Xe px 21 -0.783011 1 Xe pz
14907
16 0.776914 1 Xe px 18 0.712306 1 Xe pz
14908
20 -0.670874 1 Xe py 17 0.610295 1 Xe py
14909
13 0.313595 1 Xe px 15 0.287517 1 Xe pz
14910
14 0.246341 1 Xe py
14912
Vector 31 Occ=0.000000D+00 E= 1.862008D-01
14913
MO Center= 1.5D-14, -1.1D-14, 9.8D-15, r^2= 5.0D+00
14914
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14915
----- ------------ --------------- ----- ------------ ---------------
14916
21 0.955642 1 Xe pz 20 -0.925809 1 Xe py
14917
18 -0.869348 1 Xe pz 17 0.842210 1 Xe py
14918
15 -0.350906 1 Xe pz 14 0.339952 1 Xe py
14919
12 -0.150404 1 Xe pz
14921
Vector 32 Occ=0.000000D+00 E= 2.674085D-01
14922
MO Center= -7.5D-14, -5.6D-14, 2.0D-14, r^2= 1.9D+00
14923
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14924
----- ------------ --------------- ----- ------------ ---------------
14925
36 1.540898 1 Xe dxz 38 0.951413 1 Xe dyz
14926
30 0.526169 1 Xe dxz 32 0.324878 1 Xe dyz
14927
24 -0.187667 1 Xe dxz 35 -0.152980 1 Xe dxy
14929
Vector 33 Occ=0.000000D+00 E= 2.674085D-01
14930
MO Center= -6.8D-15, 3.4D-14, 1.1D-15, r^2= 1.9D+00
14931
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14932
----- ------------ --------------- ----- ------------ ---------------
14933
35 1.489342 1 Xe dxy 37 -0.527594 1 Xe dyy
14934
29 0.508564 1 Xe dxy 34 0.506855 1 Xe dxx
14935
23 -0.181388 1 Xe dxy 31 -0.180157 1 Xe dyy
14936
28 0.173075 1 Xe dxx
14938
Vector 34 Occ=0.000000D+00 E= 2.674085D-01
14939
MO Center= 9.8D-15, 6.8D-16, -1.1D-14, r^2= 1.9D+00
14940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14941
----- ------------ --------------- ----- ------------ ---------------
14942
38 1.113572 1 Xe dyz 36 -0.774051 1 Xe dxz
14943
35 -0.628049 1 Xe dxy 37 -0.586754 1 Xe dyy
14944
34 0.390542 1 Xe dxx 32 0.380250 1 Xe dyz
14945
30 -0.264314 1 Xe dxz 29 -0.214459 1 Xe dxy
14946
31 -0.200358 1 Xe dyy 39 0.196212 1 Xe dzz
14948
Vector 35 Occ=0.000000D+00 E= 2.674085D-01
14949
MO Center= 1.3D-15, 1.5D-15, 1.4D-15, r^2= 1.9D+00
14950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14951
----- ------------ --------------- ----- ------------ ---------------
14952
38 1.072983 1 Xe dyz 35 0.754072 1 Xe dxy
14953
37 0.649145 1 Xe dyy 36 -0.561657 1 Xe dxz
14954
32 0.366390 1 Xe dyz 34 -0.358884 1 Xe dxx
14955
39 -0.290261 1 Xe dzz 29 0.257492 1 Xe dxy
14956
31 0.221663 1 Xe dyy 30 -0.191788 1 Xe dxz
14958
Vector 36 Occ=0.000000D+00 E= 2.674085D-01
14959
MO Center= 4.9D-15, -1.8D-15, 5.8D-15, r^2= 1.9D+00
14960
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14961
----- ------------ --------------- ----- ------------ ---------------
14962
39 0.989038 1 Xe dzz 34 -0.750333 1 Xe dxx
14963
33 0.337725 1 Xe dzz 35 0.315655 1 Xe dxy
14964
28 -0.256215 1 Xe dxx 37 -0.238704 1 Xe dyy
14966
Vector 37 Occ=0.000000D+00 E= 1.119668D+00
14967
MO Center= -8.4D-17, 1.1D-15, -3.6D-16, r^2= 2.8D+00
14968
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
14969
----- ------------ --------------- ----- ------------ ---------------
14970
6 5.846281 1 Xe s 34 -2.750791 1 Xe dxx
14971
37 -2.750791 1 Xe dyy 39 -2.750791 1 Xe dzz
14972
28 1.503097 1 Xe dxx 31 1.503097 1 Xe dyy
14973
33 1.503097 1 Xe dzz 5 -1.338940 1 Xe s
14974
4 1.246575 1 Xe s 2 -0.154075 1 Xe s
14977
Task times cpu: 30.0s wall: 30.1s
14980
NWChem Input Module
14981
-------------------
14989
int_init: cando_txs set to always be F
14990
Caching 1-el integrals
14992
General Information
14993
-------------------
14994
SCF calculation type: DFT
14995
Wavefunction type: closed shell.
14997
No. of electrons : 54
14998
Alpha electrons : 27
14999
Beta electrons : 27
15001
Spin multiplicity: 1
15002
Use of symmetry is: off; symmetry adaption is: off
15003
Maximum number of iterations: 30
15004
AO basis - number of functions: 39
15005
number of shells: 14
15006
Convergence on energy requested: 1.00D-06
15007
Convergence on density requested: 1.00D-05
15008
Convergence on gradient requested: 5.00D-04
15012
dlDF Method XC Functional
15013
Hartree-Fock (Exact) Exchange 0.614
15014
dlDF Exchange Functional 0.386
15015
dlDF Correlation Potential 1.000
15019
Grid used for XC integration: medium
15020
Radial quadrature: Mura-Knowles
15021
Angular quadrature: Lebedev.
15022
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15023
--- ---------- --------- --------- ---------
15024
Xe 1.40 123 6.0 590
15025
Grid pruning is: on
15026
Number of quadrature shells: 123
15027
Spatial weights used: Erf1
15029
Convergence Information
15030
-----------------------
15031
Convergence aids based upon iterative change in
15032
total energy or number of iterations.
15033
Levelshifting, if invoked, occurs when the
15034
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15035
DIIS, if invoked, will attempt to extrapolate
15036
using up to (NFOCK): 10 stored Fock matrices.
15038
Damping( 0%) Levelshifting(0.5) DIIS
15039
--------------- ------------------- ---------------
15040
dE on: start ASAP start
15041
dE off: 2 iters 30 iters 30 iters
15044
Screening Tolerance Information
15045
-------------------------------
15046
Density screening/tol_rho: 1.00D-10
15047
AO Gaussian exp screening on grid/accAOfunc: 14
15048
CD Gaussian exp screening on grid/accCDfunc: 20
15049
XC Gaussian exp screening on grid/accXCfunc: 20
15050
Schwarz screening/accCoul: 1.00D-08
15053
Superposition of Atomic Density Guess
15054
-------------------------------------
15056
Sum of atomic energies: -7231.25406038
15058
Non-variational initial energy
15059
------------------------------
15061
Total energy = -7231.254059
15062
1-e energy = -9930.471514
15063
2-e energy = 2699.217456
15067
Time after variat. SCF: 1467.9
15068
Time prior to 1st pass: 1467.9
15070
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15071
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15072
Max. records in memory = 27 Max. recs in file = 56104
15075
Memory utilization after 1st SCF pass:
15076
Heap Space remaining (MW): 12.77 12774765
15077
Stack Space remaining (MW): 13.11 13106904
15079
convergence iter energy DeltaE RMS-Dens Diis-err time
15080
---------------- ----- ----------------- --------- --------- --------- ------
15081
d= 0,ls=0.0,diis 1 -7237.6247431284 -7.24D+03 6.06D-03 3.73D-01 1473.7
15083
d= 0,ls=0.0,diis 2 -7237.6258306352 -1.09D-03 1.42D-03 4.33D-04 1479.3
15084
d= 0,ls=0.0,diis 3 -7237.6258816491 -5.10D-05 5.40D-04 6.82D-05 1485.1
15085
d= 0,ls=0.0,diis 4 -7237.6258882171 -6.57D-06 1.48D-04 9.41D-06 1490.8
15086
d= 0,ls=0.0,diis 5 -7237.6258893213 -1.10D-06 5.46D-06 4.37D-09 1496.5
15087
d= 0,ls=0.0,diis 6 -7237.6258893221 -7.82D-10 3.35D-08 9.61D-14 1502.2
15090
Total DFT energy = -7237.625889322127
15091
One electron energy = -9931.670025446698
15092
Coulomb energy = 2879.296760900502
15093
Exchange-Corr. energy = -185.252624775931
15094
Nuclear repulsion energy = 0.000000000000
15096
Numeric. integr. density = 54.000000036677
15098
Total iterative time = 34.3s
15102
DFT Final Molecular Orbital Analysis
15103
------------------------------------
15105
Vector 17 Occ=2.000000D+00 E=-5.675543D+00
15106
MO Center= -3.1D-17, 6.4D-17, -3.8D-17, r^2= 1.9D-01
15107
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15108
----- ------------ --------------- ----- ------------ ---------------
15109
13 1.143361 1 Xe px 10 0.700879 1 Xe px
15110
15 0.268841 1 Xe pz 7 -0.205202 1 Xe px
15111
14 -0.197202 1 Xe py 12 0.164799 1 Xe pz
15113
Vector 18 Occ=2.000000D+00 E=-5.675543D+00
15114
MO Center= -2.3D-17, 1.1D-15, -9.1D-17, r^2= 1.9D-01
15115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15116
----- ------------ --------------- ----- ------------ ---------------
15117
14 1.169508 1 Xe py 11 0.716907 1 Xe py
15118
13 0.216358 1 Xe px 8 -0.209894 1 Xe py
15120
Vector 19 Occ=2.000000D+00 E=-2.626260D+00
15121
MO Center= -6.6D-18, -8.6D-17, 3.0D-17, r^2= 2.5D-01
15122
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15123
----- ------------ --------------- ----- ------------ ---------------
15124
32 1.617808 1 Xe dyz 30 0.877451 1 Xe dxz
15125
26 -0.644397 1 Xe dyz 24 -0.349502 1 Xe dxz
15126
29 -0.323456 1 Xe dxy
15128
Vector 20 Occ=2.000000D+00 E=-2.626260D+00
15129
MO Center= -2.1D-16, 1.1D-16, 2.6D-16, r^2= 2.5D-01
15130
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15131
----- ------------ --------------- ----- ------------ ---------------
15132
30 1.641900 1 Xe dxz 32 -0.892139 1 Xe dyz
15133
24 -0.653993 1 Xe dxz 26 0.355352 1 Xe dyz
15135
Vector 21 Occ=2.000000D+00 E=-2.626260D+00
15136
MO Center= -2.7D-16, -8.9D-17, -5.1D-17, r^2= 2.5D-01
15137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15138
----- ------------ --------------- ----- ------------ ---------------
15139
29 1.839925 1 Xe dxy 23 -0.732869 1 Xe dxy
15140
32 0.280411 1 Xe dyz 30 0.161507 1 Xe dxz
15142
Vector 22 Occ=2.000000D+00 E=-2.626260D+00
15143
MO Center= 3.1D-16, -2.7D-16, 2.0D-18, r^2= 2.5D-01
15144
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15145
----- ------------ --------------- ----- ------------ ---------------
15146
28 0.948622 1 Xe dxx 31 -0.918885 1 Xe dyy
15147
22 -0.377850 1 Xe dxx 25 0.366005 1 Xe dyy
15149
Vector 23 Occ=2.000000D+00 E=-2.626260D+00
15150
MO Center= -1.3D-16, -2.4D-16, 4.5D-16, r^2= 2.5D-01
15151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15152
----- ------------ --------------- ----- ------------ ---------------
15153
33 1.078407 1 Xe dzz 31 -0.565149 1 Xe dyy
15154
28 -0.513258 1 Xe dxx 27 -0.429545 1 Xe dzz
15155
25 0.225107 1 Xe dyy 22 0.204438 1 Xe dxx
15157
Vector 24 Occ=2.000000D+00 E=-8.534949D-01
15158
MO Center= 4.6D-15, 5.7D-15, -1.5D-15, r^2= 1.2D+00
15159
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15160
----- ------------ --------------- ----- ------------ ---------------
15161
5 0.696994 1 Xe s 4 0.561355 1 Xe s
15162
6 -0.471040 1 Xe s 3 -0.279822 1 Xe s
15164
Vector 25 Occ=2.000000D+00 E=-4.173435D-01
15165
MO Center= 1.3D-15, -7.9D-16, -5.4D-15, r^2= 1.8D+00
15166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15167
----- ------------ --------------- ----- ------------ ---------------
15168
17 0.778049 1 Xe py 16 -0.510065 1 Xe px
15169
14 0.461967 1 Xe py 13 -0.302851 1 Xe px
15170
11 0.207694 1 Xe py 20 0.202766 1 Xe py
15172
Vector 26 Occ=2.000000D+00 E=-4.173435D-01
15173
MO Center= -2.3D-15, 1.0D-15, 1.4D-15, r^2= 1.8D+00
15174
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15175
----- ------------ --------------- ----- ------------ ---------------
15176
18 0.852322 1 Xe pz 15 0.506067 1 Xe pz
15177
16 -0.364949 1 Xe px 12 0.227521 1 Xe pz
15178
21 0.222122 1 Xe pz 13 -0.216689 1 Xe px
15180
Vector 27 Occ=2.000000D+00 E=-4.173435D-01
15181
MO Center= -3.7D-15, -9.1D-15, 3.3D-15, r^2= 1.8D+00
15182
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15183
----- ------------ --------------- ----- ------------ ---------------
15184
16 0.694668 1 Xe px 17 0.504262 1 Xe py
15185
13 0.412460 1 Xe px 18 0.372925 1 Xe pz
15186
14 0.299406 1 Xe py 15 0.221425 1 Xe pz
15187
10 0.185436 1 Xe px 19 0.181036 1 Xe px
15189
Vector 28 Occ=0.000000D+00 E= 2.003171D-01
15190
MO Center= 2.0D-13, 1.4D-13, -8.2D-14, r^2= 4.3D+00
15191
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15192
----- ------------ --------------- ----- ------------ ---------------
15193
6 5.130595 1 Xe s 5 1.709947 1 Xe s
15194
34 -1.316826 1 Xe dxx 37 -1.316826 1 Xe dyy
15195
39 -1.316826 1 Xe dzz 4 0.762336 1 Xe s
15196
28 0.701395 1 Xe dxx 31 0.701395 1 Xe dyy
15197
33 0.701395 1 Xe dzz 3 -0.386518 1 Xe s
15199
Vector 29 Occ=0.000000D+00 E= 2.424948D-01
15200
MO Center= 1.5D-14, -9.0D-14, 4.1D-14, r^2= 5.0D+00
15201
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15202
----- ------------ --------------- ----- ------------ ---------------
15203
20 -1.107285 1 Xe py 17 1.010823 1 Xe py
15204
21 0.656559 1 Xe pz 18 -0.599363 1 Xe pz
15205
14 0.407020 1 Xe py 19 0.364712 1 Xe px
15206
16 -0.332940 1 Xe px 15 -0.241341 1 Xe pz
15207
11 0.173493 1 Xe py
15209
Vector 30 Occ=0.000000D+00 E= 2.424948D-01
15210
MO Center= -1.3D-14, -4.2D-14, -4.3D-14, r^2= 5.0D+00
15211
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15212
----- ------------ --------------- ----- ------------ ---------------
15213
21 -1.065967 1 Xe pz 18 0.973105 1 Xe pz
15214
20 -0.739678 1 Xe py 17 0.675241 1 Xe py
15215
15 0.391832 1 Xe pz 19 -0.326734 1 Xe px
15216
16 0.298270 1 Xe px 14 0.271894 1 Xe py
15217
12 0.167019 1 Xe pz
15219
Vector 31 Occ=0.000000D+00 E= 2.424948D-01
15220
MO Center= -2.3D-13, -4.0D-14, 9.6D-14, r^2= 5.0D+00
15221
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15222
----- ------------ --------------- ----- ------------ ---------------
15223
19 -1.245148 1 Xe px 16 1.136677 1 Xe px
15224
21 0.472027 1 Xe pz 13 0.457697 1 Xe px
15225
18 -0.430906 1 Xe pz 10 0.195094 1 Xe px
15226
15 -0.173509 1 Xe pz
15228
Vector 32 Occ=0.000000D+00 E= 3.694956D-01
15229
MO Center= -2.3D-15, 7.0D-15, -2.1D-15, r^2= 1.9D+00
15230
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15231
----- ------------ --------------- ----- ------------ ---------------
15232
37 0.948168 1 Xe dyy 38 -0.697753 1 Xe dyz
15233
39 -0.567717 1 Xe dzz 34 -0.380451 1 Xe dxx
15234
31 0.320413 1 Xe dyy 36 0.291374 1 Xe dxz
15235
32 -0.235790 1 Xe dyz 33 -0.191848 1 Xe dzz
15237
Vector 33 Occ=0.000000D+00 E= 3.694956D-01
15238
MO Center= 5.8D-16, 2.8D-15, -1.2D-15, r^2= 1.9D+00
15239
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15240
----- ------------ --------------- ----- ------------ ---------------
15241
35 1.207640 1 Xe dxy 39 0.621195 1 Xe dzz
15242
34 -0.604043 1 Xe dxx 38 -0.538748 1 Xe dyz
15243
29 0.408096 1 Xe dxy 36 -0.231904 1 Xe dxz
15244
33 0.209919 1 Xe dzz 28 -0.204123 1 Xe dxx
15245
32 -0.182058 1 Xe dyz
15247
Vector 34 Occ=0.000000D+00 E= 3.694956D-01
15248
MO Center= -2.4D-15, 1.0D-16, -1.8D-15, r^2= 1.9D+00
15249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15250
----- ------------ --------------- ----- ------------ ---------------
15251
36 1.396146 1 Xe dxz 35 0.856536 1 Xe dxy
15252
38 0.745553 1 Xe dyz 30 0.471797 1 Xe dxz
15253
29 0.289448 1 Xe dxy 32 0.251943 1 Xe dyz
15254
24 -0.167101 1 Xe dxz
15256
Vector 35 Occ=0.000000D+00 E= 3.694956D-01
15257
MO Center= 5.5D-15, 2.2D-16, -2.8D-15, r^2= 1.9D+00
15258
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15259
----- ------------ --------------- ----- ------------ ---------------
15260
38 1.013874 1 Xe dyz 34 -0.755402 1 Xe dxx
15261
35 -0.732242 1 Xe dxy 39 0.444646 1 Xe dzz
15262
32 0.342616 1 Xe dyz 37 0.310755 1 Xe dyy
15263
28 -0.255272 1 Xe dxx 29 -0.247445 1 Xe dxy
15264
33 0.150259 1 Xe dzz
15266
Vector 36 Occ=0.000000D+00 E= 3.694956D-01
15267
MO Center= 2.8D-14, 2.5D-14, -3.0D-15, r^2= 1.9D+00
15268
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15269
----- ------------ --------------- ----- ------------ ---------------
15270
36 1.098198 1 Xe dxz 38 -0.971400 1 Xe dyz
15271
35 -0.758726 1 Xe dxy 39 0.419245 1 Xe dzz
15272
30 0.371112 1 Xe dxz 32 -0.328263 1 Xe dyz
15273
37 -0.323523 1 Xe dyy 29 -0.256395 1 Xe dxy
15275
Vector 37 Occ=0.000000D+00 E= 1.243882D+00
15276
MO Center= -7.4D-16, -1.0D-15, 3.3D-16, r^2= 2.7D+00
15277
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15278
----- ------------ --------------- ----- ------------ ---------------
15279
6 5.713354 1 Xe s 34 -2.740584 1 Xe dxx
15280
37 -2.740584 1 Xe dyy 39 -2.740584 1 Xe dzz
15281
28 1.609987 1 Xe dxx 31 1.609987 1 Xe dyy
15282
33 1.609987 1 Xe dzz 5 -1.504757 1 Xe s
15286
Task times cpu: 37.5s wall: 37.5s
15289
NWChem Input Module
15290
-------------------
15298
int_init: cando_txs set to always be F
15299
Caching 1-el integrals
15301
General Information
15302
-------------------
15303
SCF calculation type: DFT
15304
Wavefunction type: closed shell.
15306
No. of electrons : 54
15307
Alpha electrons : 27
15308
Beta electrons : 27
15310
Spin multiplicity: 1
15311
Use of symmetry is: off; symmetry adaption is: off
15312
Maximum number of iterations: 30
15313
AO basis - number of functions: 39
15314
number of shells: 14
15315
Convergence on energy requested: 1.00D-06
15316
Convergence on density requested: 1.00D-05
15317
Convergence on gradient requested: 5.00D-04
15321
TPSS metaGGA Exchange Functional 1.000
15322
TPSS03 metaGGA Correlation Functional 1.000
15326
Grid used for XC integration: medium
15327
Radial quadrature: Mura-Knowles
15328
Angular quadrature: Lebedev.
15329
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15330
--- ---------- --------- --------- ---------
15331
Xe 1.40 123 6.0 590
15332
Grid pruning is: on
15333
Number of quadrature shells: 123
15334
Spatial weights used: Erf1
15336
Convergence Information
15337
-----------------------
15338
Convergence aids based upon iterative change in
15339
total energy or number of iterations.
15340
Levelshifting, if invoked, occurs when the
15341
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15342
DIIS, if invoked, will attempt to extrapolate
15343
using up to (NFOCK): 10 stored Fock matrices.
15345
Damping( 0%) Levelshifting(0.5) DIIS
15346
--------------- ------------------- ---------------
15347
dE on: start ASAP start
15348
dE off: 2 iters 30 iters 30 iters
15351
Screening Tolerance Information
15352
-------------------------------
15353
Density screening/tol_rho: 1.00D-10
15354
AO Gaussian exp screening on grid/accAOfunc: 14
15355
CD Gaussian exp screening on grid/accCDfunc: 20
15356
XC Gaussian exp screening on grid/accXCfunc: 20
15357
Schwarz screening/accCoul: 1.00D-08
15360
Superposition of Atomic Density Guess
15361
-------------------------------------
15363
Sum of atomic energies: -7231.25406038
15365
Non-variational initial energy
15366
------------------------------
15368
Total energy = -7231.254059
15369
1-e energy = -9930.471514
15370
2-e energy = 2699.217456
15374
Time after variat. SCF: 1505.4
15375
Time prior to 1st pass: 1505.4
15377
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15378
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15379
Max. records in memory = 27 Max. recs in file = 56104
15382
Memory utilization after 1st SCF pass:
15383
Heap Space remaining (MW): 12.77 12774765
15384
Stack Space remaining (MW): 13.11 13106904
15386
convergence iter energy DeltaE RMS-Dens Diis-err time
15387
---------------- ----- ----------------- --------- --------- --------- ------
15388
d= 0,ls=0.0,diis 1 -7233.5867017038 -7.23D+03 1.33D-02 1.22D+00 1510.8
15390
d= 0,ls=0.0,diis 2 -7233.5906551960 -3.95D-03 3.56D-03 1.52D-03 1516.2
15391
d= 0,ls=0.0,diis 3 -7233.5907827959 -1.28D-04 2.61D-03 7.48D-04 1521.6
15392
d= 0,ls=0.0,diis 4 -7233.5908371742 -5.44D-05 1.10D-03 4.33D-04 1527.0
15393
d= 0,ls=0.0,diis 5 -7233.5909015564 -6.44D-05 1.59D-05 6.56D-08 1532.4
15394
d= 0,ls=0.0,diis 6 -7233.5909015703 -1.39D-08 9.52D-08 1.07D-12 1537.9
15397
Total DFT energy = -7233.590901570339
15398
One electron energy = -9931.265627267339
15399
Coulomb energy = 2878.859538914111
15400
Exchange-Corr. energy = -181.184813217112
15401
Nuclear repulsion energy = 0.000000000000
15403
Numeric. integr. density = 54.000000034621
15405
Total iterative time = 32.4s
15409
DFT Final Molecular Orbital Analysis
15410
------------------------------------
15412
Vector 17 Occ=2.000000D+00 E=-5.118609D+00
15413
MO Center= 1.4D-16, -3.9D-17, -3.9D-16, r^2= 1.9D-01
15414
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15415
----- ------------ --------------- ----- ------------ ---------------
15416
14 0.842133 1 Xe py 15 0.774536 1 Xe pz
15417
11 0.518475 1 Xe py 12 0.476858 1 Xe pz
15418
13 -0.321816 1 Xe px 10 -0.198132 1 Xe px
15419
8 -0.152105 1 Xe py
15421
Vector 18 Occ=2.000000D+00 E=-5.118609D+00
15422
MO Center= 3.6D-16, -3.8D-17, 2.1D-16, r^2= 1.9D-01
15423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15424
----- ------------ --------------- ----- ------------ ---------------
15425
13 1.132575 1 Xe px 10 0.697291 1 Xe px
15426
15 0.339803 1 Xe pz 12 0.209206 1 Xe pz
15427
7 -0.204564 1 Xe px
15429
Vector 19 Occ=2.000000D+00 E=-2.300695D+00
15430
MO Center= -2.1D-16, -1.0D-16, 1.3D-16, r^2= 2.5D-01
15431
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15432
----- ------------ --------------- ----- ------------ ---------------
15433
29 1.647530 1 Xe dxy 23 -0.661396 1 Xe dxy
15434
30 -0.644307 1 Xe dxz 32 -0.592028 1 Xe dyz
15435
24 0.258655 1 Xe dxz 26 0.237668 1 Xe dyz
15437
Vector 20 Occ=2.000000D+00 E=-2.300695D+00
15438
MO Center= -5.2D-17, 2.2D-16, 1.6D-16, r^2= 2.5D-01
15439
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15440
----- ------------ --------------- ----- ------------ ---------------
15441
30 1.487555 1 Xe dxz 29 0.847697 1 Xe dxy
15442
32 0.738574 1 Xe dyz 24 -0.597175 1 Xe dxz
15443
23 -0.340306 1 Xe dxy 26 -0.296498 1 Xe dyz
15445
Vector 21 Occ=2.000000D+00 E=-2.300695D+00
15446
MO Center= 1.1D-16, -1.5D-16, 2.5D-16, r^2= 2.5D-01
15447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15448
----- ------------ --------------- ----- ------------ ---------------
15449
32 1.607255 1 Xe dyz 30 -0.919375 1 Xe dxz
15450
26 -0.645228 1 Xe dyz 24 0.369080 1 Xe dxz
15451
29 0.217380 1 Xe dxy
15453
Vector 22 Occ=2.000000D+00 E=-2.300695D+00
15454
MO Center= -4.2D-16, -8.3D-17, 6.8D-17, r^2= 2.5D-01
15455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15456
----- ------------ --------------- ----- ------------ ---------------
15457
28 0.988644 1 Xe dxx 31 -0.864161 1 Xe dyy
15458
22 -0.396888 1 Xe dxx 25 0.346915 1 Xe dyy
15460
Vector 23 Occ=2.000000D+00 E=-2.300695D+00
15461
MO Center= 7.0D-17, -5.0D-17, -1.0D-16, r^2= 2.5D-01
15462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15463
----- ------------ --------------- ----- ------------ ---------------
15464
33 1.068663 1 Xe dzz 31 -0.642644 1 Xe dyy
15465
27 -0.429012 1 Xe dzz 28 -0.426019 1 Xe dxx
15466
25 0.257987 1 Xe dyy 22 0.171024 1 Xe dxx
15468
Vector 24 Occ=2.000000D+00 E=-6.733466D-01
15469
MO Center= -4.6D-15, 8.9D-15, -1.4D-15, r^2= 1.2D+00
15470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15471
----- ------------ --------------- ----- ------------ ---------------
15472
5 0.694636 1 Xe s 4 0.610355 1 Xe s
15473
6 -0.423373 1 Xe s 3 -0.284985 1 Xe s
15475
Vector 25 Occ=2.000000D+00 E=-3.091355D-01
15476
MO Center= -2.4D-15, 7.3D-15, 4.4D-16, r^2= 1.7D+00
15477
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15478
----- ------------ --------------- ----- ------------ ---------------
15479
17 0.673007 1 Xe py 18 0.659311 1 Xe pz
15480
14 0.400905 1 Xe py 15 0.392746 1 Xe pz
15481
11 0.181248 1 Xe py 12 0.177559 1 Xe pz
15482
20 0.169275 1 Xe py 21 0.165830 1 Xe pz
15484
Vector 26 Occ=2.000000D+00 E=-3.091355D-01
15485
MO Center= -7.8D-15, -4.4D-15, -4.3D-15, r^2= 1.7D+00
15486
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15487
----- ------------ --------------- ----- ------------ ---------------
15488
16 0.549970 1 Xe px 18 0.551192 1 Xe pz
15489
17 -0.530550 1 Xe py 13 0.327612 1 Xe px
15490
15 0.328340 1 Xe pz 14 -0.316044 1 Xe py
15492
Vector 27 Occ=2.000000D+00 E=-3.091355D-01
15493
MO Center= -3.1D-15, -9.2D-15, -2.3D-16, r^2= 1.7D+00
15494
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15495
----- ------------ --------------- ----- ------------ ---------------
15496
16 0.764959 1 Xe px 13 0.455679 1 Xe px
15497
17 0.391587 1 Xe py 18 -0.386342 1 Xe pz
15498
14 0.233265 1 Xe py 15 -0.230140 1 Xe pz
15499
10 0.206011 1 Xe px 19 0.192402 1 Xe px
15501
Vector 28 Occ=0.000000D+00 E= 1.614705D-01
15502
MO Center= -3.5D-13, 1.1D-13, 7.2D-14, r^2= 4.2D+00
15503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15504
----- ------------ --------------- ----- ------------ ---------------
15505
6 4.907043 1 Xe s 5 1.753810 1 Xe s
15506
34 -1.209793 1 Xe dxx 37 -1.209793 1 Xe dyy
15507
39 -1.209793 1 Xe dzz 4 0.724552 1 Xe s
15508
28 0.649650 1 Xe dxx 31 0.649650 1 Xe dyy
15509
33 0.649650 1 Xe dzz 3 -0.389205 1 Xe s
15511
Vector 29 Occ=0.000000D+00 E= 1.984471D-01
15512
MO Center= 3.3D-13, -1.1D-13, -5.2D-14, r^2= 5.0D+00
15513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15514
----- ------------ --------------- ----- ------------ ---------------
15515
19 1.272244 1 Xe px 16 -1.155729 1 Xe px
15516
13 -0.466498 1 Xe px 20 -0.417471 1 Xe py
15517
17 0.379238 1 Xe py 10 -0.199900 1 Xe px
15518
14 0.153076 1 Xe py
15520
Vector 30 Occ=0.000000D+00 E= 1.984471D-01
15521
MO Center= 8.7D-15, 1.9D-14, -3.8D-15, r^2= 5.0D+00
15522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15523
----- ------------ --------------- ----- ------------ ---------------
15524
20 1.272483 1 Xe py 17 -1.155946 1 Xe py
15525
14 -0.466586 1 Xe py 19 0.417422 1 Xe px
15526
16 -0.379194 1 Xe px 11 -0.199937 1 Xe py
15527
13 -0.153058 1 Xe px
15529
Vector 31 Occ=0.000000D+00 E= 1.984471D-01
15530
MO Center= -7.7D-15, 1.5D-14, -8.5D-14, r^2= 5.0D+00
15531
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15532
----- ------------ --------------- ----- ------------ ---------------
15533
21 1.338971 1 Xe pz 18 -1.216345 1 Xe pz
15534
15 -0.490965 1 Xe pz 12 -0.210384 1 Xe pz
15536
Vector 32 Occ=0.000000D+00 E= 2.723597D-01
15537
MO Center= 9.4D-15, -8.9D-16, 2.3D-14, r^2= 1.9D+00
15538
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15539
----- ------------ --------------- ----- ------------ ---------------
15540
36 1.787419 1 Xe dxz 30 0.612921 1 Xe dxz
15541
24 -0.218887 1 Xe dxz 38 0.192483 1 Xe dyz
15543
Vector 33 Occ=0.000000D+00 E= 2.723597D-01
15544
MO Center= 9.5D-15, -4.2D-14, -6.9D-17, r^2= 1.9D+00
15545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15546
----- ------------ --------------- ----- ------------ ---------------
15547
35 1.811276 1 Xe dxy 29 0.621101 1 Xe dxy
15548
23 -0.221809 1 Xe dxy
15550
Vector 34 Occ=0.000000D+00 E= 2.723597D-01
15551
MO Center= -2.2D-15, -1.6D-15, -8.4D-15, r^2= 1.9D+00
15552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15553
----- ------------ --------------- ----- ------------ ---------------
15554
38 1.587958 1 Xe dyz 32 0.544524 1 Xe dyz
15555
39 0.489129 1 Xe dzz 37 -0.369315 1 Xe dyy
15556
26 -0.194461 1 Xe dyz 33 0.167726 1 Xe dzz
15558
Vector 35 Occ=0.000000D+00 E= 2.723597D-01
15559
MO Center= 5.3D-14, 3.9D-15, 2.1D-15, r^2= 1.9D+00
15560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15561
----- ------------ --------------- ----- ------------ ---------------
15562
34 0.946502 1 Xe dxx 37 -0.849404 1 Xe dyy
15563
28 0.324563 1 Xe dxx 31 -0.291267 1 Xe dyy
15564
38 -0.192208 1 Xe dyz
15566
Vector 36 Occ=0.000000D+00 E= 2.723597D-01
15567
MO Center= -3.2D-14, 2.2D-15, 5.5D-14, r^2= 1.9D+00
15568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15569
----- ------------ --------------- ----- ------------ ---------------
15570
39 -0.910096 1 Xe dzz 38 0.838691 1 Xe dyz
15571
37 0.480274 1 Xe dyy 34 0.429821 1 Xe dxx
15572
36 -0.318261 1 Xe dxz 33 -0.312079 1 Xe dzz
15573
32 0.287594 1 Xe dyz 31 0.164690 1 Xe dyy
15575
Vector 37 Occ=0.000000D+00 E= 1.145795D+00
15576
MO Center= 2.4D-15, 2.5D-16, 3.4D-16, r^2= 2.8D+00
15577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15578
----- ------------ --------------- ----- ------------ ---------------
15579
6 5.858519 1 Xe s 34 -2.754657 1 Xe dxx
15580
37 -2.754657 1 Xe dyy 39 -2.754657 1 Xe dzz
15581
28 1.510881 1 Xe dxx 31 1.510881 1 Xe dyy
15582
33 1.510881 1 Xe dzz 5 -1.343209 1 Xe s
15583
4 1.258235 1 Xe s 2 -0.154069 1 Xe s
15586
Task times cpu: 35.6s wall: 35.6s
15589
NWChem Input Module
15590
-------------------
15598
int_init: cando_txs set to always be F
15599
Caching 1-el integrals
15601
General Information
15602
-------------------
15603
SCF calculation type: DFT
15604
Wavefunction type: closed shell.
15606
No. of electrons : 54
15607
Alpha electrons : 27
15608
Beta electrons : 27
15610
Spin multiplicity: 1
15611
Use of symmetry is: off; symmetry adaption is: off
15612
Maximum number of iterations: 30
15613
AO basis - number of functions: 39
15614
number of shells: 14
15615
Convergence on energy requested: 1.00D-06
15616
Convergence on density requested: 1.00D-05
15617
Convergence on gradient requested: 5.00D-04
15621
M05 Method XC Functional
15622
Hartree-Fock (Exact) Exchange 0.280
15623
M05 metaGGA Exchange Functional 0.720
15624
M05 Correlation Potential 1.000
15628
Grid used for XC integration: medium
15629
Radial quadrature: Mura-Knowles
15630
Angular quadrature: Lebedev.
15631
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15632
--- ---------- --------- --------- ---------
15633
Xe 1.40 123 6.0 590
15634
Grid pruning is: on
15635
Number of quadrature shells: 123
15636
Spatial weights used: Erf1
15638
Convergence Information
15639
-----------------------
15640
Convergence aids based upon iterative change in
15641
total energy or number of iterations.
15642
Levelshifting, if invoked, occurs when the
15643
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15644
DIIS, if invoked, will attempt to extrapolate
15645
using up to (NFOCK): 10 stored Fock matrices.
15647
Damping( 0%) Levelshifting(0.5) DIIS
15648
--------------- ------------------- ---------------
15649
dE on: start ASAP start
15650
dE off: 2 iters 30 iters 30 iters
15653
Screening Tolerance Information
15654
-------------------------------
15655
Density screening/tol_rho: 1.00D-10
15656
AO Gaussian exp screening on grid/accAOfunc: 14
15657
CD Gaussian exp screening on grid/accCDfunc: 20
15658
XC Gaussian exp screening on grid/accXCfunc: 20
15659
Schwarz screening/accCoul: 1.00D-08
15662
Superposition of Atomic Density Guess
15663
-------------------------------------
15665
Sum of atomic energies: -7231.25406038
15667
Non-variational initial energy
15668
------------------------------
15670
Total energy = -7231.254059
15671
1-e energy = -9930.471514
15672
2-e energy = 2699.217456
15676
Time after variat. SCF: 1541.1
15677
Time prior to 1st pass: 1541.1
15679
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15680
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15681
Max. records in memory = 27 Max. recs in file = 56104
15684
Memory utilization after 1st SCF pass:
15685
Heap Space remaining (MW): 12.77 12774765
15686
Stack Space remaining (MW): 13.11 13106904
15688
convergence iter energy DeltaE RMS-Dens Diis-err time
15689
---------------- ----- ----------------- --------- --------- --------- ------
15690
d= 0,ls=0.0,diis 1 -7233.8927629504 -7.23D+03 9.57D-03 7.94D-01 1546.8
15692
d= 0,ls=0.0,diis 2 -7233.8941892009 -1.43D-03 1.55D-03 4.51D-04 1552.5
15693
d= 0,ls=0.0,diis 3 -7233.8942264256 -3.72D-05 8.74D-04 1.13D-04 1558.2
15694
d= 0,ls=0.0,diis 4 -7233.8942369642 -1.05D-05 3.10D-04 3.51D-05 1563.9
15695
d= 0,ls=0.0,diis 5 -7233.8942417492 -4.78D-06 1.19D-06 4.79D-11 1569.7
15696
d= 0,ls=0.0,diis 6 -7233.8942417491 1.82D-11 6.25D-08 1.38D-12 1575.4
15699
Total DFT energy = -7233.894241749138
15700
One electron energy = -9931.358693071534
15701
Coulomb energy = 2878.972564182530
15702
Exchange-Corr. energy = -181.508112860135
15703
Nuclear repulsion energy = 0.000000000000
15705
Numeric. integr. density = 54.000000036766
15707
Total iterative time = 34.4s
15711
DFT Final Molecular Orbital Analysis
15712
------------------------------------
15714
Vector 17 Occ=2.000000D+00 E=-5.353055D+00
15715
MO Center= 3.7D-17, 7.7D-17, -1.3D-16, r^2= 1.9D-01
15716
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15717
----- ------------ --------------- ----- ------------ ---------------
15718
14 1.032021 1 Xe py 11 0.632944 1 Xe py
15719
13 -0.575153 1 Xe px 10 -0.352744 1 Xe px
15720
8 -0.185433 1 Xe py 15 -0.156158 1 Xe pz
15722
Vector 18 Occ=2.000000D+00 E=-5.353055D+00
15723
MO Center= 3.6D-17, 5.4D-17, 1.2D-15, r^2= 1.9D-01
15724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15725
----- ------------ --------------- ----- ------------ ---------------
15726
15 1.178425 1 Xe pz 12 0.722734 1 Xe pz
15727
9 -0.211739 1 Xe pz 13 -0.150499 1 Xe px
15729
Vector 19 Occ=2.000000D+00 E=-2.441792D+00
15730
MO Center= -3.2D-17, -7.5D-17, 1.3D-16, r^2= 2.5D-01
15731
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15732
----- ------------ --------------- ----- ------------ ---------------
15733
32 1.769100 1 Xe dyz 26 -0.705966 1 Xe dyz
15734
30 0.581240 1 Xe dxz 24 -0.231946 1 Xe dxz
15735
29 -0.158011 1 Xe dxy
15737
Vector 20 Occ=2.000000D+00 E=-2.441792D+00
15738
MO Center= -3.7D-16, 7.7D-17, -3.1D-17, r^2= 2.5D-01
15739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15740
----- ------------ --------------- ----- ------------ ---------------
15741
29 1.862259 1 Xe dxy 23 -0.743142 1 Xe dxy
15742
32 0.151396 1 Xe dyz
15744
Vector 21 Occ=2.000000D+00 E=-2.441792D+00
15745
MO Center= -3.3D-17, -4.1D-17, 2.5D-16, r^2= 2.5D-01
15746
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15747
----- ------------ --------------- ----- ------------ ---------------
15748
30 1.772425 1 Xe dxz 24 -0.707293 1 Xe dxz
15749
32 -0.580531 1 Xe dyz 26 0.231663 1 Xe dyz
15751
Vector 22 Occ=2.000000D+00 E=-2.441792D+00
15752
MO Center= 2.2D-16, 5.0D-17, 2.9D-17, r^2= 2.5D-01
15753
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15754
----- ------------ --------------- ----- ------------ ---------------
15755
28 1.017079 1 Xe dxx 31 -0.815950 1 Xe dyy
15756
22 -0.405869 1 Xe dxx 25 0.325608 1 Xe dyy
15757
33 -0.201129 1 Xe dzz
15759
Vector 23 Occ=2.000000D+00 E=-2.441792D+00
15760
MO Center= 2.0D-17, 1.1D-16, -2.3D-16, r^2= 2.5D-01
15761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15762
----- ------------ --------------- ----- ------------ ---------------
15763
33 1.059918 1 Xe dzz 31 -0.702688 1 Xe dyy
15764
27 -0.422964 1 Xe dzz 28 -0.357229 1 Xe dxx
15765
25 0.280411 1 Xe dyy
15767
Vector 24 Occ=2.000000D+00 E=-7.375064D-01
15768
MO Center= -2.9D-15, -3.3D-15, -5.5D-15, r^2= 1.2D+00
15769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15770
----- ------------ --------------- ----- ------------ ---------------
15771
5 0.693097 1 Xe s 4 0.552698 1 Xe s
15772
6 -0.416684 1 Xe s 3 -0.277880 1 Xe s
15774
Vector 25 Occ=2.000000D+00 E=-3.481437D-01
15775
MO Center= -2.8D-15, -5.8D-15, 1.1D-15, r^2= 1.8D+00
15776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15777
----- ------------ --------------- ----- ------------ ---------------
15778
17 0.916229 1 Xe py 14 0.543035 1 Xe py
15779
11 0.244265 1 Xe py 20 0.239125 1 Xe py
15780
16 0.174625 1 Xe px
15782
Vector 26 Occ=2.000000D+00 E=-3.481437D-01
15783
MO Center= -2.2D-15, 2.0D-15, -2.8D-16, r^2= 1.8D+00
15784
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15785
----- ------------ --------------- ----- ------------ ---------------
15786
18 0.915572 1 Xe pz 15 0.542645 1 Xe pz
15787
12 0.244090 1 Xe pz 21 0.238954 1 Xe pz
15788
16 -0.189000 1 Xe px
15790
Vector 27 Occ=2.000000D+00 E=-3.481437D-01
15791
MO Center= -2.2D-15, 4.3D-16, -2.4D-15, r^2= 1.8D+00
15792
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15793
----- ------------ --------------- ----- ------------ ---------------
15794
16 0.899556 1 Xe px 13 0.533153 1 Xe px
15795
10 0.239820 1 Xe px 19 0.234774 1 Xe px
15796
17 -0.185788 1 Xe py 18 0.178039 1 Xe pz
15798
Vector 28 Occ=0.000000D+00 E= 1.893319D-01
15799
MO Center= -1.7D-13, -3.8D-13, -6.0D-14, r^2= 4.3D+00
15800
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15801
----- ------------ --------------- ----- ------------ ---------------
15802
6 5.089865 1 Xe s 5 1.724008 1 Xe s
15803
34 -1.296616 1 Xe dxx 37 -1.296616 1 Xe dyy
15804
39 -1.296616 1 Xe dzz 4 0.740183 1 Xe s
15805
28 0.684245 1 Xe dxx 31 0.684245 1 Xe dyy
15806
33 0.684245 1 Xe dzz 3 -0.386574 1 Xe s
15808
Vector 29 Occ=0.000000D+00 E= 2.234087D-01
15809
MO Center= -8.9D-14, 3.4D-13, 6.9D-14, r^2= 5.0D+00
15810
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15811
----- ------------ --------------- ----- ------------ ---------------
15812
20 -1.315759 1 Xe py 17 1.201372 1 Xe py
15813
14 0.483080 1 Xe py 11 0.206026 1 Xe py
15814
21 -0.190982 1 Xe pz 18 0.174379 1 Xe pz
15816
Vector 30 Occ=0.000000D+00 E= 2.234087D-01
15817
MO Center= 2.0D-13, 1.1D-14, 1.7D-14, r^2= 5.0D+00
15818
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15819
----- ------------ --------------- ----- ------------ ---------------
15820
19 -1.321509 1 Xe px 16 1.206622 1 Xe px
15821
13 0.485191 1 Xe px 10 0.206926 1 Xe px
15822
21 -0.166704 1 Xe pz 18 0.152211 1 Xe pz
15824
Vector 31 Occ=0.000000D+00 E= 2.234087D-01
15825
MO Center= 5.6D-15, 5.9D-16, -1.6D-14, r^2= 5.0D+00
15826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15827
----- ------------ --------------- ----- ------------ ---------------
15828
21 -1.313680 1 Xe pz 18 1.199473 1 Xe pz
15829
15 0.482316 1 Xe pz 20 0.207257 1 Xe py
15830
12 0.205700 1 Xe pz 17 -0.189238 1 Xe py
15832
Vector 32 Occ=0.000000D+00 E= 3.179645D-01
15833
MO Center= 2.7D-14, 1.3D-14, 1.0D-14, r^2= 1.9D+00
15834
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15835
----- ------------ --------------- ----- ------------ ---------------
15836
35 1.343838 1 Xe dxy 36 -0.798832 1 Xe dxz
15837
29 0.453323 1 Xe dxy 38 0.425599 1 Xe dyz
15838
37 0.415776 1 Xe dyy 34 -0.408367 1 Xe dxx
15839
30 -0.269474 1 Xe dxz 23 -0.160794 1 Xe dxy
15841
Vector 33 Occ=0.000000D+00 E= 3.179645D-01
15842
MO Center= 3.7D-15, 1.7D-15, -5.7D-16, r^2= 1.9D+00
15843
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15844
----- ------------ --------------- ----- ------------ ---------------
15845
34 0.934598 1 Xe dxx 35 0.760681 1 Xe dxy
15846
37 -0.546900 1 Xe dyy 39 -0.387698 1 Xe dzz
15847
28 0.315272 1 Xe dxx 36 -0.274623 1 Xe dxz
15848
29 0.256604 1 Xe dxy 31 -0.184488 1 Xe dyy
15850
Vector 34 Occ=0.000000D+00 E= 3.179645D-01
15851
MO Center= -1.4D-15, -1.5D-15, 2.3D-15, r^2= 1.9D+00
15852
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15853
----- ------------ --------------- ----- ------------ ---------------
15854
38 1.328840 1 Xe dyz 36 0.918991 1 Xe dxz
15855
39 -0.472777 1 Xe dzz 32 0.448264 1 Xe dyz
15856
37 0.312264 1 Xe dyy 30 0.310007 1 Xe dxz
15857
34 0.160513 1 Xe dxx 26 -0.159000 1 Xe dyz
15858
33 -0.159484 1 Xe dzz
15860
Vector 35 Occ=0.000000D+00 E= 3.179645D-01
15861
MO Center= 2.9D-14, -3.4D-15, -8.7D-15, r^2= 1.9D+00
15862
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15863
----- ------------ --------------- ----- ------------ ---------------
15864
36 1.320540 1 Xe dxz 35 0.956590 1 Xe dxy
15865
38 -0.644031 1 Xe dyz 30 0.445464 1 Xe dxz
15866
29 0.322691 1 Xe dxy 39 0.275231 1 Xe dzz
15867
32 -0.217254 1 Xe dyz 34 -0.167710 1 Xe dxx
15868
24 -0.158007 1 Xe dxz
15870
Vector 36 Occ=0.000000D+00 E= 3.179645D-01
15871
MO Center= -9.0D-16, 1.4D-14, -6.5D-15, r^2= 1.9D+00
15872
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15873
----- ------------ --------------- ----- ------------ ---------------
15874
38 0.968551 1 Xe dyz 39 0.807391 1 Xe dzz
15875
37 -0.721440 1 Xe dyy 32 0.326726 1 Xe dyz
15876
33 0.272361 1 Xe dzz 31 -0.243367 1 Xe dyy
15878
Vector 37 Occ=0.000000D+00 E= 1.213412D+00
15879
MO Center= 6.1D-16, 2.3D-15, 4.9D-17, r^2= 2.7D+00
15880
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
15881
----- ------------ --------------- ----- ------------ ---------------
15882
6 5.722294 1 Xe s 34 -2.729865 1 Xe dxx
15883
37 -2.729865 1 Xe dyy 39 -2.729865 1 Xe dzz
15884
28 1.547988 1 Xe dxx 31 1.547988 1 Xe dyy
15885
33 1.547988 1 Xe dzz 5 -1.451169 1 Xe s
15886
4 1.339233 1 Xe s 2 -0.151586 1 Xe s
15889
Task times cpu: 37.6s wall: 37.6s
15892
NWChem Input Module
15893
-------------------
15901
int_init: cando_txs set to always be F
15902
Caching 1-el integrals
15904
General Information
15905
-------------------
15906
SCF calculation type: DFT
15907
Wavefunction type: closed shell.
15909
No. of electrons : 54
15910
Alpha electrons : 27
15911
Beta electrons : 27
15913
Spin multiplicity: 1
15914
Use of symmetry is: off; symmetry adaption is: off
15915
Maximum number of iterations: 30
15916
AO basis - number of functions: 39
15917
number of shells: 14
15918
Convergence on energy requested: 1.00D-06
15919
Convergence on density requested: 1.00D-05
15920
Convergence on gradient requested: 5.00D-04
15924
M05-2X Method XC Functional
15925
Hartree-Fock (Exact) Exchange 0.560
15926
M05-2X metaGGA Exchange Functional 0.440
15927
M05-2X Correlation Potential 1.000
15931
Grid used for XC integration: medium
15932
Radial quadrature: Mura-Knowles
15933
Angular quadrature: Lebedev.
15934
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
15935
--- ---------- --------- --------- ---------
15936
Xe 1.40 123 6.0 590
15937
Grid pruning is: on
15938
Number of quadrature shells: 123
15939
Spatial weights used: Erf1
15941
Convergence Information
15942
-----------------------
15943
Convergence aids based upon iterative change in
15944
total energy or number of iterations.
15945
Levelshifting, if invoked, occurs when the
15946
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
15947
DIIS, if invoked, will attempt to extrapolate
15948
using up to (NFOCK): 10 stored Fock matrices.
15950
Damping( 0%) Levelshifting(0.5) DIIS
15951
--------------- ------------------- ---------------
15952
dE on: start ASAP start
15953
dE off: 2 iters 30 iters 30 iters
15956
Screening Tolerance Information
15957
-------------------------------
15958
Density screening/tol_rho: 1.00D-10
15959
AO Gaussian exp screening on grid/accAOfunc: 14
15960
CD Gaussian exp screening on grid/accCDfunc: 20
15961
XC Gaussian exp screening on grid/accXCfunc: 20
15962
Schwarz screening/accCoul: 1.00D-08
15965
Superposition of Atomic Density Guess
15966
-------------------------------------
15968
Sum of atomic energies: -7231.25406038
15970
Non-variational initial energy
15971
------------------------------
15973
Total energy = -7231.254059
15974
1-e energy = -9930.471514
15975
2-e energy = 2699.217456
15979
Time after variat. SCF: 1578.6
15980
Time prior to 1st pass: 1578.6
15982
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
15983
Record size in doubles = 12289 No. of grid_pts per rec = 3070
15984
Max. records in memory = 27 Max. recs in file = 56104
15987
Memory utilization after 1st SCF pass:
15988
Heap Space remaining (MW): 12.77 12774765
15989
Stack Space remaining (MW): 13.11 13106904
15991
convergence iter energy DeltaE RMS-Dens Diis-err time
15992
---------------- ----- ----------------- --------- --------- --------- ------
15993
d= 0,ls=0.0,diis 1 -7234.1497921074 -7.23D+03 1.55D-02 1.06D+01 1584.4
15995
d= 0,ls=0.0,diis 2 -7234.1595678057 -9.78D-03 1.51D-03 9.15D-04 1590.0
15996
d= 0,ls=0.0,diis 3 -7234.1596363769 -6.86D-05 6.62D-04 9.98D-05 1595.8
15997
d= 0,ls=0.0,diis 4 -7234.1596450731 -8.70D-06 1.74D-04 1.39D-05 1601.5
15998
d= 0,ls=0.0,diis 5 -7234.1596464464 -1.37D-06 1.78D-06 3.26D-10 1607.2
15999
d= 0,ls=0.0,diis 6 -7234.1596464465 -6.91D-11 1.82D-07 5.80D-12 1612.9
16002
Total DFT energy = -7234.159646446471
16003
One electron energy = -9931.515127926479
16004
Coulomb energy = 2879.091516892609
16005
Exchange-Corr. energy = -181.736035412600
16006
Nuclear repulsion energy = 0.000000000000
16008
Numeric. integr. density = 54.000000032320
16010
Total iterative time = 34.3s
16014
DFT Final Molecular Orbital Analysis
16015
------------------------------------
16017
Vector 17 Occ=2.000000D+00 E=-5.521429D+00
16018
MO Center= 4.6D-17, 1.1D-15, -1.6D-16, r^2= 1.9D-01
16019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16020
----- ------------ --------------- ----- ------------ ---------------
16021
14 1.163653 1 Xe py 11 0.715790 1 Xe py
16022
15 0.213277 1 Xe pz 8 -0.210028 1 Xe py
16024
Vector 18 Occ=2.000000D+00 E=-5.521429D+00
16025
MO Center= 1.6D-15, -2.1D-16, -1.4D-16, r^2= 1.9D-01
16026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16027
----- ------------ --------------- ----- ------------ ---------------
16028
13 1.175744 1 Xe px 10 0.723228 1 Xe px
16029
7 -0.212211 1 Xe px
16031
Vector 19 Occ=2.000000D+00 E=-2.559326D+00
16032
MO Center= -1.5D-16, 4.1D-17, 1.6D-16, r^2= 2.5D-01
16033
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16034
----- ------------ --------------- ----- ------------ ---------------
16035
30 1.727988 1 Xe dxz 24 -0.687992 1 Xe dxz
16036
32 -0.551076 1 Xe dyz 29 -0.443682 1 Xe dxy
16037
26 0.219409 1 Xe dyz 23 0.176650 1 Xe dxy
16039
Vector 20 Occ=2.000000D+00 E=-2.559326D+00
16040
MO Center= -2.5D-16, 1.1D-16, 2.4D-17, r^2= 2.5D-01
16041
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16042
----- ------------ --------------- ----- ------------ ---------------
16043
29 1.804492 1 Xe dxy 23 -0.718451 1 Xe dxy
16044
30 0.477865 1 Xe dxz 24 -0.190260 1 Xe dxz
16046
Vector 21 Occ=2.000000D+00 E=-2.559326D+00
16047
MO Center= 7.6D-17, 3.1D-16, 1.4D-16, r^2= 2.5D-01
16048
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16049
----- ------------ --------------- ----- ------------ ---------------
16050
32 1.782822 1 Xe dyz 26 -0.709824 1 Xe dyz
16051
30 0.521336 1 Xe dxz 24 -0.207568 1 Xe dxz
16052
29 -0.183235 1 Xe dxy
16054
Vector 22 Occ=2.000000D+00 E=-2.559326D+00
16055
MO Center= -1.2D-15, -6.5D-16, 1.3D-18, r^2= 2.5D-01
16056
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16057
----- ------------ --------------- ----- ------------ ---------------
16058
28 1.068236 1 Xe dxx 31 -0.659520 1 Xe dyy
16059
22 -0.425314 1 Xe dxx 33 -0.408716 1 Xe dzz
16060
25 0.262585 1 Xe dyy 27 0.162729 1 Xe dzz
16062
Vector 23 Occ=2.000000D+00 E=-2.559326D+00
16063
MO Center= -4.5D-17, 1.4D-16, -4.2D-16, r^2= 2.5D-01
16064
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16065
----- ------------ --------------- ----- ------------ ---------------
16066
33 0.997272 1 Xe dzz 31 -0.852305 1 Xe dyy
16067
27 -0.397060 1 Xe dzz 25 0.339342 1 Xe dyy
16069
Vector 24 Occ=2.000000D+00 E=-8.348217D-01
16070
MO Center= -4.1D-16, -2.4D-15, -3.7D-15, r^2= 1.2D+00
16071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16072
----- ------------ --------------- ----- ------------ ---------------
16073
5 0.684141 1 Xe s 4 0.586827 1 Xe s
16074
6 -0.453760 1 Xe s 3 -0.286253 1 Xe s
16076
Vector 25 Occ=2.000000D+00 E=-4.098234D-01
16077
MO Center= 1.1D-15, 1.6D-16, 1.1D-15, r^2= 1.7D+00
16078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16079
----- ------------ --------------- ----- ------------ ---------------
16080
17 0.883150 1 Xe py 14 0.525060 1 Xe py
16081
16 0.348339 1 Xe px 11 0.237116 1 Xe py
16082
20 0.212986 1 Xe py 13 0.207098 1 Xe px
16084
Vector 26 Occ=2.000000D+00 E=-4.098234D-01
16085
MO Center= -1.9D-16, -8.6D-16, 2.6D-15, r^2= 1.7D+00
16086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16087
----- ------------ --------------- ----- ------------ ---------------
16088
18 0.942334 1 Xe pz 15 0.560247 1 Xe pz
16089
12 0.253006 1 Xe pz 21 0.227259 1 Xe pz
16091
Vector 27 Occ=2.000000D+00 E=-4.098234D-01
16092
MO Center= -6.1D-16, -7.0D-16, -2.4D-15, r^2= 1.7D+00
16093
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16094
----- ------------ --------------- ----- ------------ ---------------
16095
16 0.877317 1 Xe px 13 0.521592 1 Xe px
16096
17 -0.344236 1 Xe py 10 0.235550 1 Xe px
16097
19 0.211579 1 Xe px 14 -0.204659 1 Xe py
16099
Vector 28 Occ=0.000000D+00 E= 2.196231D-01
16100
MO Center= 1.6D-14, -5.8D-14, 4.1D-13, r^2= 4.2D+00
16101
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16102
----- ------------ --------------- ----- ------------ ---------------
16103
6 5.020096 1 Xe s 5 1.731544 1 Xe s
16104
34 -1.265227 1 Xe dxx 37 -1.265227 1 Xe dyy
16105
39 -1.265227 1 Xe dzz 4 0.758264 1 Xe s
16106
28 0.681193 1 Xe dxx 31 0.681193 1 Xe dyy
16107
33 0.681193 1 Xe dzz 3 -0.392888 1 Xe s
16109
Vector 29 Occ=0.000000D+00 E= 2.616211D-01
16110
MO Center= -1.8D-13, 1.1D-13, -2.9D-13, r^2= 5.0D+00
16111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16112
----- ------------ --------------- ----- ------------ ---------------
16113
21 1.064404 1 Xe pz 18 -0.961434 1 Xe pz
16114
19 0.577691 1 Xe px 20 -0.574932 1 Xe py
16115
16 -0.521806 1 Xe px 17 0.519313 1 Xe py
16116
15 -0.387255 1 Xe pz 13 -0.210178 1 Xe px
16117
14 0.209174 1 Xe py 12 -0.165733 1 Xe pz
16119
Vector 30 Occ=0.000000D+00 E= 2.616211D-01
16120
MO Center= -6.2D-15, -6.1D-15, -1.2D-14, r^2= 5.0D+00
16121
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16122
----- ------------ --------------- ----- ------------ ---------------
16123
20 1.075619 1 Xe py 17 -0.971565 1 Xe py
16124
19 0.785029 1 Xe px 16 -0.709085 1 Xe px
16125
14 -0.391335 1 Xe py 13 -0.285612 1 Xe px
16126
11 -0.167479 1 Xe py 21 0.154926 1 Xe pz
16128
Vector 31 Occ=0.000000D+00 E= 2.616211D-01
16129
MO Center= 1.4D-13, -8.6D-14, -1.2D-13, r^2= 5.0D+00
16130
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16131
----- ------------ --------------- ----- ------------ ---------------
16132
19 0.920452 1 Xe px 16 -0.831408 1 Xe px
16133
21 -0.800170 1 Xe pz 18 0.722762 1 Xe pz
16134
20 -0.556530 1 Xe py 17 0.502692 1 Xe py
16135
13 -0.334882 1 Xe px 15 0.291120 1 Xe pz
16136
14 0.202479 1 Xe py
16138
Vector 32 Occ=0.000000D+00 E= 3.567848D-01
16139
MO Center= 3.4D-14, 3.8D-14, 2.1D-14, r^2= 1.9D+00
16140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16141
----- ------------ --------------- ----- ------------ ---------------
16142
36 1.333965 1 Xe dxz 38 1.124069 1 Xe dyz
16143
30 0.453912 1 Xe dxz 32 0.382490 1 Xe dyz
16144
35 0.265602 1 Xe dxy 37 -0.245709 1 Xe dyy
16145
39 0.172103 1 Xe dzz 24 -0.160890 1 Xe dxz
16147
Vector 33 Occ=0.000000D+00 E= 3.567848D-01
16148
MO Center= -9.1D-16, 1.3D-15, -1.4D-16, r^2= 1.9D+00
16149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16150
----- ------------ --------------- ----- ------------ ---------------
16151
35 1.170785 1 Xe dxy 36 -0.701973 1 Xe dxz
16152
39 0.609407 1 Xe dzz 37 -0.584389 1 Xe dyy
16153
29 0.398386 1 Xe dxy 30 -0.238862 1 Xe dxz
16154
33 0.207365 1 Xe dzz 31 -0.198852 1 Xe dyy
16156
Vector 34 Occ=0.000000D+00 E= 3.567848D-01
16157
MO Center= -2.6D-15, 1.2D-15, -2.8D-15, r^2= 1.9D+00
16158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16159
----- ------------ --------------- ----- ------------ ---------------
16160
38 1.418883 1 Xe dyz 36 -0.991090 1 Xe dxz
16161
32 0.482808 1 Xe dyz 35 -0.390163 1 Xe dxy
16162
30 -0.337241 1 Xe dxz 37 0.228454 1 Xe dyy
16163
26 -0.171132 1 Xe dyz
16165
Vector 35 Occ=0.000000D+00 E= 3.567848D-01
16166
MO Center= 3.7D-16, -9.3D-16, -7.9D-16, r^2= 1.9D+00
16167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16168
----- ------------ --------------- ----- ------------ ---------------
16169
35 1.299105 1 Xe dxy 37 0.693351 1 Xe dyy
16170
39 -0.547029 1 Xe dzz 29 0.442050 1 Xe dxy
16171
31 0.235928 1 Xe dyy 33 -0.186139 1 Xe dzz
16172
23 -0.156686 1 Xe dxy
16174
Vector 36 Occ=0.000000D+00 E= 3.567848D-01
16175
MO Center= 1.4D-16, -8.7D-17, 1.4D-15, r^2= 1.9D+00
16176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16177
----- ------------ --------------- ----- ------------ ---------------
16178
34 1.030476 1 Xe dxx 39 -0.622257 1 Xe dzz
16179
37 -0.408219 1 Xe dyy 28 0.350643 1 Xe dxx
16180
33 -0.211737 1 Xe dzz 36 -0.205937 1 Xe dxz
16181
35 0.152237 1 Xe dxy
16183
Vector 37 Occ=0.000000D+00 E= 1.241591D+00
16184
MO Center= -1.4D-16, 4.6D-17, -2.3D-15, r^2= 2.8D+00
16185
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16186
----- ------------ --------------- ----- ------------ ---------------
16187
6 5.789388 1 Xe s 34 -2.748672 1 Xe dxx
16188
37 -2.748672 1 Xe dyy 39 -2.748672 1 Xe dzz
16189
28 1.562429 1 Xe dxx 31 1.562429 1 Xe dyy
16190
33 1.562429 1 Xe dzz 5 -1.427688 1 Xe s
16191
4 1.358178 1 Xe s 2 -0.152555 1 Xe s
16194
Task times cpu: 37.5s wall: 37.6s
16197
NWChem Input Module
16198
-------------------
16206
int_init: cando_txs set to always be F
16207
Caching 1-el integrals
16209
General Information
16210
-------------------
16211
SCF calculation type: DFT
16212
Wavefunction type: closed shell.
16214
No. of electrons : 54
16215
Alpha electrons : 27
16216
Beta electrons : 27
16218
Spin multiplicity: 1
16219
Use of symmetry is: off; symmetry adaption is: off
16220
Maximum number of iterations: 30
16221
AO basis - number of functions: 39
16222
number of shells: 14
16223
Convergence on energy requested: 1.00D-06
16224
Convergence on density requested: 1.00D-05
16225
Convergence on gradient requested: 5.00D-04
16229
M06 Method XC Functional
16230
Hartree-Fock (Exact) Exchange 0.270
16231
M06 Exchange Functional 1.000
16232
M06 Correlation Potential 1.000
16236
Grid used for XC integration: medium
16237
Radial quadrature: Mura-Knowles
16238
Angular quadrature: Lebedev.
16239
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16240
--- ---------- --------- --------- ---------
16241
Xe 1.40 123 6.0 590
16242
Grid pruning is: on
16243
Number of quadrature shells: 123
16244
Spatial weights used: Erf1
16246
Convergence Information
16247
-----------------------
16248
Convergence aids based upon iterative change in
16249
total energy or number of iterations.
16250
Levelshifting, if invoked, occurs when the
16251
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16252
DIIS, if invoked, will attempt to extrapolate
16253
using up to (NFOCK): 10 stored Fock matrices.
16255
Damping( 0%) Levelshifting(0.5) DIIS
16256
--------------- ------------------- ---------------
16257
dE on: start ASAP start
16258
dE off: 2 iters 30 iters 30 iters
16261
Screening Tolerance Information
16262
-------------------------------
16263
Density screening/tol_rho: 1.00D-10
16264
AO Gaussian exp screening on grid/accAOfunc: 14
16265
CD Gaussian exp screening on grid/accCDfunc: 20
16266
XC Gaussian exp screening on grid/accXCfunc: 20
16267
Schwarz screening/accCoul: 1.00D-08
16270
Superposition of Atomic Density Guess
16271
-------------------------------------
16273
Sum of atomic energies: -7231.25406038
16275
Non-variational initial energy
16276
------------------------------
16278
Total energy = -7231.254059
16279
1-e energy = -9930.471514
16280
2-e energy = 2699.217456
16284
Time after variat. SCF: 1616.1
16285
Time prior to 1st pass: 1616.1
16287
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16288
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16289
Max. records in memory = 27 Max. recs in file = 56104
16292
Memory utilization after 1st SCF pass:
16293
Heap Space remaining (MW): 12.77 12774765
16294
Stack Space remaining (MW): 13.11 13106904
16296
convergence iter energy DeltaE RMS-Dens Diis-err time
16297
---------------- ----- ----------------- --------- --------- --------- ------
16298
d= 0,ls=0.0,diis 1 -7233.7353447888 -7.23D+03 8.14D-03 1.01D+00 1622.0
16300
d= 0,ls=0.0,diis 2 -7233.7369773306 -1.63D-03 2.63D-03 1.07D-03 1627.8
16301
d= 0,ls=0.0,diis 3 -7233.7370912231 -1.14D-04 1.43D-03 3.44D-04 1633.7
16302
d= 0,ls=0.0,diis 4 -7233.7371238758 -3.27D-05 5.17D-04 1.07D-04 1639.5
16303
d= 0,ls=0.0,diis 5 -7233.7371386666 -1.48D-05 1.63D-06 5.63D-10 1645.4
16304
d= 0,ls=0.0,diis 6 -7233.7371386667 -8.91D-11 1.27D-07 5.85D-12 1651.2
16307
Total DFT energy = -7233.737138666717
16308
One electron energy = -9931.801674136930
16309
Coulomb energy = 2879.426641674703
16310
Exchange-Corr. energy = -181.362106204490
16311
Nuclear repulsion energy = 0.000000000000
16313
Numeric. integr. density = 54.000000035874
16315
Total iterative time = 35.1s
16319
DFT Final Molecular Orbital Analysis
16320
------------------------------------
16322
Vector 17 Occ=2.000000D+00 E=-5.361166D+00
16323
MO Center= -2.6D-16, -1.0D-15, -8.2D-16, r^2= 1.9D-01
16324
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16325
----- ------------ --------------- ----- ------------ ---------------
16326
14 0.938740 1 Xe py 15 0.649121 1 Xe pz
16327
11 0.576243 1 Xe py 12 0.398461 1 Xe pz
16328
13 0.342037 1 Xe px 10 0.209959 1 Xe px
16329
8 -0.168864 1 Xe py
16331
Vector 18 Occ=2.000000D+00 E=-5.361166D+00
16332
MO Center= 2.8D-16, 3.6D-16, 1.1D-15, r^2= 1.9D-01
16333
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16334
----- ------------ --------------- ----- ------------ ---------------
16335
15 0.974232 1 Xe pz 14 -0.685167 1 Xe py
16336
12 0.598030 1 Xe pz 11 -0.420588 1 Xe py
16337
9 -0.175249 1 Xe pz
16339
Vector 19 Occ=2.000000D+00 E=-2.436800D+00
16340
MO Center= 6.3D-16, -3.7D-17, -2.6D-16, r^2= 2.5D-01
16341
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16342
----- ------------ --------------- ----- ------------ ---------------
16343
30 1.852637 1 Xe dxz 24 -0.740897 1 Xe dxz
16344
29 0.189580 1 Xe dxy
16346
Vector 20 Occ=2.000000D+00 E=-2.436800D+00
16347
MO Center= -9.3D-16, -6.8D-16, 1.9D-16, r^2= 2.5D-01
16348
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16349
----- ------------ --------------- ----- ------------ ---------------
16350
29 1.797783 1 Xe dxy 23 -0.718960 1 Xe dxy
16351
32 -0.468708 1 Xe dyz 26 0.187443 1 Xe dyz
16352
30 -0.177438 1 Xe dxz
16354
Vector 21 Occ=2.000000D+00 E=-2.436800D+00
16355
MO Center= -1.6D-16, -1.0D-16, -5.8D-16, r^2= 2.5D-01
16356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16357
----- ------------ --------------- ----- ------------ ---------------
16358
32 1.807512 1 Xe dyz 26 -0.722851 1 Xe dyz
16359
29 0.462110 1 Xe dxy 23 -0.184805 1 Xe dxy
16361
Vector 22 Occ=2.000000D+00 E=-2.436800D+00
16362
MO Center= 3.5D-17, -2.4D-16, -1.2D-17, r^2= 2.5D-01
16363
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16364
----- ------------ --------------- ----- ------------ ---------------
16365
31 1.017869 1 Xe dyy 28 -0.817087 1 Xe dxx
16366
25 -0.407061 1 Xe dyy 22 0.326765 1 Xe dxx
16367
33 -0.200782 1 Xe dzz
16369
Vector 23 Occ=2.000000D+00 E=-2.436800D+00
16370
MO Center= 1.9D-16, -1.3D-16, -3.6D-16, r^2= 2.5D-01
16371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16372
----- ------------ --------------- ----- ------------ ---------------
16373
33 1.055552 1 Xe dzz 28 -0.703025 1 Xe dxx
16374
27 -0.422131 1 Xe dzz 31 -0.352528 1 Xe dyy
16375
22 0.281150 1 Xe dxx
16377
Vector 24 Occ=2.000000D+00 E=-7.323747D-01
16378
MO Center= 2.3D-15, 2.2D-14, 1.2D-14, r^2= 1.2D+00
16379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16380
----- ------------ --------------- ----- ------------ ---------------
16381
5 0.707034 1 Xe s 4 0.554608 1 Xe s
16382
6 -0.443858 1 Xe s 3 -0.279099 1 Xe s
16384
Vector 25 Occ=2.000000D+00 E=-3.434320D-01
16385
MO Center= 4.6D-15, 7.5D-15, 2.8D-15, r^2= 1.8D+00
16386
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16387
----- ------------ --------------- ----- ------------ ---------------
16388
18 0.727282 1 Xe pz 17 -0.506656 1 Xe py
16389
15 0.430795 1 Xe pz 16 -0.307997 1 Xe px
16390
14 -0.300111 1 Xe py 12 0.193883 1 Xe pz
16391
21 0.186958 1 Xe pz 13 -0.182438 1 Xe px
16393
Vector 26 Occ=2.000000D+00 E=-3.434320D-01
16394
MO Center= -1.1D-14, 1.9D-15, -9.8D-15, r^2= 1.8D+00
16395
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16396
----- ------------ --------------- ----- ------------ ---------------
16397
16 0.785143 1 Xe px 18 0.472769 1 Xe pz
16398
13 0.465068 1 Xe px 15 0.280038 1 Xe pz
16399
10 0.209307 1 Xe px 17 0.201350 1 Xe py
16400
19 0.201832 1 Xe px
16402
Vector 27 Occ=2.000000D+00 E=-3.434320D-01
16403
MO Center= 1.2D-14, -7.9D-15, -2.5D-15, r^2= 1.8D+00
16404
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16405
----- ------------ --------------- ----- ------------ ---------------
16406
17 0.763715 1 Xe py 14 0.452376 1 Xe py
16407
16 -0.411327 1 Xe px 18 0.357843 1 Xe pz
16408
13 -0.243644 1 Xe px 15 0.211963 1 Xe pz
16409
11 0.203595 1 Xe py 20 0.196323 1 Xe py
16411
Vector 28 Occ=0.000000D+00 E= 1.768024D-01
16412
MO Center= 8.1D-14, 2.4D-13, 6.3D-15, r^2= 4.2D+00
16413
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16414
----- ------------ --------------- ----- ------------ ---------------
16415
6 4.972997 1 Xe s 5 1.771621 1 Xe s
16416
34 -1.237599 1 Xe dxx 37 -1.237599 1 Xe dyy
16417
39 -1.237599 1 Xe dzz 4 0.652807 1 Xe s
16418
28 0.622940 1 Xe dxx 31 0.622940 1 Xe dyy
16419
33 0.622940 1 Xe dzz 3 -0.384158 1 Xe s
16421
Vector 29 Occ=0.000000D+00 E= 2.189985D-01
16422
MO Center= 6.6D-14, -1.2D-13, 6.5D-14, r^2= 5.0D+00
16423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16424
----- ------------ --------------- ----- ------------ ---------------
16425
20 -1.046663 1 Xe py 17 0.953657 1 Xe py
16426
21 0.594192 1 Xe pz 19 0.585575 1 Xe px
16427
18 -0.541393 1 Xe pz 16 -0.533541 1 Xe px
16428
14 0.383483 1 Xe py 15 -0.217704 1 Xe pz
16429
13 -0.214547 1 Xe px 11 0.163665 1 Xe py
16431
Vector 30 Occ=0.000000D+00 E= 2.189985D-01
16432
MO Center= -1.4D-13, -5.6D-14, -2.6D-14, r^2= 5.0D+00
16433
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16434
----- ------------ --------------- ----- ------------ ---------------
16435
19 -1.188975 1 Xe px 16 1.083324 1 Xe px
16436
20 -0.605640 1 Xe py 17 0.551823 1 Xe py
16437
13 0.435624 1 Xe px 14 0.221898 1 Xe py
16438
10 0.185918 1 Xe px
16440
Vector 31 Occ=0.000000D+00 E= 2.189985D-01
16441
MO Center= -1.5D-14, -7.2D-14, -1.2D-13, r^2= 5.0D+00
16442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16443
----- ------------ --------------- ----- ------------ ---------------
16444
21 -1.194737 1 Xe pz 18 1.088573 1 Xe pz
16445
20 -0.573727 1 Xe py 17 0.522746 1 Xe py
16446
15 0.437735 1 Xe pz 14 0.210206 1 Xe py
16447
12 0.186819 1 Xe pz 19 0.186833 1 Xe px
16448
16 -0.170231 1 Xe px
16450
Vector 32 Occ=0.000000D+00 E= 3.135473D-01
16451
MO Center= 7.6D-15, -1.7D-14, -4.0D-15, r^2= 1.9D+00
16452
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16453
----- ------------ --------------- ----- ------------ ---------------
16454
36 0.899002 1 Xe dxz 37 -0.758516 1 Xe dyy
16455
38 -0.681336 1 Xe dyz 34 0.640294 1 Xe dxx
16456
30 0.304131 1 Xe dxz 31 -0.256604 1 Xe dyy
16457
32 -0.230494 1 Xe dyz 28 0.216610 1 Xe dxx
16458
35 0.182925 1 Xe dxy
16460
Vector 33 Occ=0.000000D+00 E= 3.135473D-01
16461
MO Center= 4.9D-15, -8.6D-16, -2.9D-15, r^2= 1.9D+00
16462
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16463
----- ------------ --------------- ----- ------------ ---------------
16464
35 1.121418 1 Xe dxy 36 1.085279 1 Xe dxz
16465
37 0.528265 1 Xe dyy 29 0.379373 1 Xe dxy
16466
30 0.367147 1 Xe dxz 34 -0.326770 1 Xe dxx
16467
39 -0.201495 1 Xe dzz 31 0.178711 1 Xe dyy
16469
Vector 34 Occ=0.000000D+00 E= 3.135473D-01
16470
MO Center= -1.1D-15, -2.6D-15, -2.9D-15, r^2= 1.9D+00
16471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16472
----- ------------ --------------- ----- ------------ ---------------
16473
35 1.228492 1 Xe dxy 38 0.998735 1 Xe dyz
16474
36 -0.564461 1 Xe dxz 29 0.415596 1 Xe dxy
16475
37 -0.391669 1 Xe dyy 32 0.337870 1 Xe dyz
16476
34 0.264735 1 Xe dxx 30 -0.190956 1 Xe dxz
16478
Vector 35 Occ=0.000000D+00 E= 3.135473D-01
16479
MO Center= 5.0D-15, 1.2D-14, 5.4D-14, r^2= 1.9D+00
16480
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16481
----- ------------ --------------- ----- ------------ ---------------
16482
38 1.351360 1 Xe dyz 36 0.975953 1 Xe dxz
16483
35 -0.709786 1 Xe dxy 32 0.457162 1 Xe dyz
16484
30 0.330163 1 Xe dxz 29 -0.240119 1 Xe dxy
16485
26 -0.162501 1 Xe dyz
16487
Vector 36 Occ=0.000000D+00 E= 3.135473D-01
16488
MO Center= -1.5D-14, -7.6D-15, 2.0D-14, r^2= 1.9D+00
16489
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16490
----- ------------ --------------- ----- ------------ ---------------
16491
39 1.014588 1 Xe dzz 34 -0.712282 1 Xe dxx
16492
33 0.343233 1 Xe dzz 37 -0.302306 1 Xe dyy
16493
28 -0.240964 1 Xe dxx 36 0.217596 1 Xe dxz
16495
Vector 37 Occ=0.000000D+00 E= 1.194205D+00
16496
MO Center= -1.4D-15, 1.8D-15, 4.4D-15, r^2= 2.8D+00
16497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16498
----- ------------ --------------- ----- ------------ ---------------
16499
6 5.812170 1 Xe s 34 -2.754782 1 Xe dxx
16500
37 -2.754782 1 Xe dyy 39 -2.754782 1 Xe dzz
16501
28 1.566454 1 Xe dxx 31 1.566454 1 Xe dyy
16502
33 1.566454 1 Xe dzz 5 -1.418978 1 Xe s
16503
4 1.368689 1 Xe s 2 -0.151210 1 Xe s
16506
Task times cpu: 38.3s wall: 38.3s
16509
NWChem Input Module
16510
-------------------
16518
int_init: cando_txs set to always be F
16519
Caching 1-el integrals
16521
General Information
16522
-------------------
16523
SCF calculation type: DFT
16524
Wavefunction type: closed shell.
16526
No. of electrons : 54
16527
Alpha electrons : 27
16528
Beta electrons : 27
16530
Spin multiplicity: 1
16531
Use of symmetry is: off; symmetry adaption is: off
16532
Maximum number of iterations: 30
16533
AO basis - number of functions: 39
16534
number of shells: 14
16535
Convergence on energy requested: 1.00D-06
16536
Convergence on density requested: 1.00D-05
16537
Convergence on gradient requested: 5.00D-04
16541
M06-L Method XC Functional
16542
M06-L Exchange Functional 1.000
16543
M06-L Correlation Potential 1.000
16547
Grid used for XC integration: medium
16548
Radial quadrature: Mura-Knowles
16549
Angular quadrature: Lebedev.
16550
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16551
--- ---------- --------- --------- ---------
16552
Xe 1.40 123 6.0 590
16553
Grid pruning is: on
16554
Number of quadrature shells: 123
16555
Spatial weights used: Erf1
16557
Convergence Information
16558
-----------------------
16559
Convergence aids based upon iterative change in
16560
total energy or number of iterations.
16561
Levelshifting, if invoked, occurs when the
16562
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16563
DIIS, if invoked, will attempt to extrapolate
16564
using up to (NFOCK): 10 stored Fock matrices.
16566
Damping( 0%) Levelshifting(0.5) DIIS
16567
--------------- ------------------- ---------------
16568
dE on: start ASAP start
16569
dE off: 2 iters 30 iters 30 iters
16572
Screening Tolerance Information
16573
-------------------------------
16574
Density screening/tol_rho: 1.00D-10
16575
AO Gaussian exp screening on grid/accAOfunc: 14
16576
CD Gaussian exp screening on grid/accCDfunc: 20
16577
XC Gaussian exp screening on grid/accXCfunc: 20
16578
Schwarz screening/accCoul: 1.00D-08
16581
Superposition of Atomic Density Guess
16582
-------------------------------------
16584
Sum of atomic energies: -7231.25406038
16586
Non-variational initial energy
16587
------------------------------
16589
Total energy = -7231.254059
16590
1-e energy = -9930.471514
16591
2-e energy = 2699.217456
16595
Time after variat. SCF: 1654.4
16596
Time prior to 1st pass: 1654.4
16598
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16599
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16600
Max. records in memory = 27 Max. recs in file = 56104
16603
Memory utilization after 1st SCF pass:
16604
Heap Space remaining (MW): 12.77 12774765
16605
Stack Space remaining (MW): 13.11 13106904
16607
convergence iter energy DeltaE RMS-Dens Diis-err time
16608
---------------- ----- ----------------- --------- --------- --------- ------
16609
d= 0,ls=0.0,diis 1 -7233.7324972222 -7.23D+03 8.03D-03 1.15D+00 1659.8
16611
d= 0,ls=0.0,diis 2 -7233.7339876050 -1.49D-03 2.06D-03 5.73D-04 1665.2
16612
d= 0,ls=0.0,diis 3 -7233.7340478301 -6.02D-05 1.25D-03 2.61D-04 1670.6
16613
d= 0,ls=0.0,diis 4 -7233.7340692770 -2.14D-05 4.87D-04 1.04D-04 1675.9
16614
d= 0,ls=0.0,diis 5 -7233.7340831533 -1.39D-05 3.00D-06 8.95D-10 1681.3
16615
d= 0,ls=0.0,diis 6 -7233.7340831536 -2.11D-10 3.99D-07 5.65D-11 1686.7
16618
Total DFT energy = -7233.734083153557
16619
One electron energy = -9931.378027604827
16620
Coulomb energy = 2878.994908418981
16621
Exchange-Corr. energy = -181.350963967711
16622
Nuclear repulsion energy = 0.000000000000
16624
Numeric. integr. density = 54.000000036514
16626
Total iterative time = 32.3s
16630
DFT Final Molecular Orbital Analysis
16631
------------------------------------
16633
Vector 17 Occ=2.000000D+00 E=-5.245218D+00
16634
MO Center= 8.8D-16, -1.9D-16, 3.0D-16, r^2= 1.9D-01
16635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16636
----- ------------ --------------- ----- ------------ ---------------
16637
13 1.167315 1 Xe px 10 0.717081 1 Xe px
16638
14 0.227183 1 Xe py 7 -0.210246 1 Xe px
16640
Vector 18 Occ=2.000000D+00 E=-5.245218D+00
16641
MO Center= 2.6D-16, -2.8D-17, -7.0D-17, r^2= 1.9D-01
16642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16643
----- ------------ --------------- ----- ------------ ---------------
16644
14 1.168583 1 Xe py 11 0.717860 1 Xe py
16645
13 -0.226893 1 Xe px 8 -0.210474 1 Xe py
16647
Vector 19 Occ=2.000000D+00 E=-2.353434D+00
16648
MO Center= -7.6D-17, -1.9D-16, 1.1D-16, r^2= 2.5D-01
16649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16650
----- ------------ --------------- ----- ------------ ---------------
16651
32 1.743575 1 Xe dyz 26 -0.699578 1 Xe dyz
16652
30 0.667130 1 Xe dxz 24 -0.267674 1 Xe dxz
16654
Vector 20 Occ=2.000000D+00 E=-2.353434D+00
16655
MO Center= -4.2D-17, -4.2D-19, -1.8D-16, r^2= 2.5D-01
16656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16657
----- ------------ --------------- ----- ------------ ---------------
16658
30 1.738533 1 Xe dxz 24 -0.697555 1 Xe dxz
16659
32 -0.663507 1 Xe dyz 26 0.266220 1 Xe dyz
16660
29 0.150551 1 Xe dxy
16662
Vector 21 Occ=2.000000D+00 E=-2.353434D+00
16663
MO Center= -1.8D-16, 3.1D-16, -2.7D-17, r^2= 2.5D-01
16664
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16665
----- ------------ --------------- ----- ------------ ---------------
16666
29 1.860628 1 Xe dxy 23 -0.746544 1 Xe dxy
16668
Vector 22 Occ=2.000000D+00 E=-2.353434D+00
16669
MO Center= -1.6D-16, -2.5D-16, 2.8D-18, r^2= 2.5D-01
16670
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16671
----- ------------ --------------- ----- ------------ ---------------
16672
28 0.935776 1 Xe dxx 31 -0.930907 1 Xe dyy
16673
22 -0.375463 1 Xe dxx 25 0.373510 1 Xe dyy
16675
Vector 23 Occ=2.000000D+00 E=-2.353434D+00
16676
MO Center= -1.3D-17, 9.5D-17, 3.3D-16, r^2= 2.5D-01
16677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16678
----- ------------ --------------- ----- ------------ ---------------
16679
33 1.077870 1 Xe dzz 31 -0.543218 1 Xe dyy
16680
28 -0.534652 1 Xe dxx 27 -0.432476 1 Xe dzz
16681
25 0.217957 1 Xe dyy 22 0.214520 1 Xe dxx
16683
Vector 24 Occ=2.000000D+00 E=-6.741589D-01
16684
MO Center= 7.5D-16, 7.7D-16, -4.7D-16, r^2= 1.2D+00
16685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16686
----- ------------ --------------- ----- ------------ ---------------
16687
5 0.684836 1 Xe s 4 0.591733 1 Xe s
16688
6 -0.477749 1 Xe s 3 -0.277093 1 Xe s
16690
Vector 25 Occ=2.000000D+00 E=-3.033401D-01
16691
MO Center= 8.0D-16, 9.2D-16, -4.3D-16, r^2= 1.8D+00
16692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16693
----- ------------ --------------- ----- ------------ ---------------
16694
18 0.927007 1 Xe pz 15 0.550889 1 Xe pz
16695
12 0.248215 1 Xe pz 21 0.240922 1 Xe pz
16697
Vector 26 Occ=2.000000D+00 E=-3.033401D-01
16698
MO Center= 1.1D-15, -1.1D-15, 6.8D-16, r^2= 1.8D+00
16699
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16700
----- ------------ --------------- ----- ------------ ---------------
16701
17 0.921929 1 Xe py 14 0.547872 1 Xe py
16702
11 0.246855 1 Xe py 20 0.239602 1 Xe py
16704
Vector 27 Occ=2.000000D+00 E=-3.033401D-01
16705
MO Center= 3.1D-16, -9.2D-16, 1.7D-15, r^2= 1.8D+00
16706
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16707
----- ------------ --------------- ----- ------------ ---------------
16708
16 0.931284 1 Xe px 13 0.553431 1 Xe px
16709
10 0.249360 1 Xe px 19 0.242033 1 Xe px
16711
Vector 28 Occ=0.000000D+00 E= 1.710794D-01
16712
MO Center= -1.5D-14, -2.0D-14, 5.1D-14, r^2= 4.1D+00
16713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16714
----- ------------ --------------- ----- ------------ ---------------
16715
6 4.805428 1 Xe s 5 1.803322 1 Xe s
16716
34 -1.161216 1 Xe dxx 37 -1.161216 1 Xe dyy
16717
39 -1.161216 1 Xe dzz 4 0.647951 1 Xe s
16718
28 0.594144 1 Xe dxx 31 0.594144 1 Xe dyy
16719
33 0.594144 1 Xe dzz 3 -0.387905 1 Xe s
16721
Vector 29 Occ=0.000000D+00 E= 2.317534D-01
16722
MO Center= 7.1D-16, 3.5D-14, -2.8D-14, r^2= 5.0D+00
16723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16724
----- ------------ --------------- ----- ------------ ---------------
16725
20 -1.017922 1 Xe py 17 0.928889 1 Xe py
16726
21 0.867634 1 Xe pz 18 -0.791746 1 Xe pz
16727
14 0.374317 1 Xe py 15 -0.319052 1 Xe pz
16728
11 0.159882 1 Xe py
16730
Vector 30 Occ=0.000000D+00 E= 2.317534D-01
16731
MO Center= -5.3D-17, -4.8D-15, -8.7D-15, r^2= 5.0D+00
16732
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16733
----- ------------ --------------- ----- ------------ ---------------
16734
19 -0.842587 1 Xe px 21 -0.806558 1 Xe pz
16735
16 0.768889 1 Xe px 18 0.736012 1 Xe pz
16736
20 -0.655699 1 Xe py 17 0.598348 1 Xe py
16737
13 0.309841 1 Xe px 15 0.296592 1 Xe pz
16738
14 0.241118 1 Xe py
16740
Vector 31 Occ=0.000000D+00 E= 2.317534D-01
16741
MO Center= 2.1D-14, -9.6D-15, -7.4D-15, r^2= 5.0D+00
16742
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16743
----- ------------ --------------- ----- ------------ ---------------
16744
19 -1.038751 1 Xe px 16 0.947896 1 Xe px
16745
21 0.622177 1 Xe pz 18 -0.567758 1 Xe pz
16746
20 0.569493 1 Xe py 17 -0.519682 1 Xe py
16747
13 0.381976 1 Xe px 15 -0.228791 1 Xe pz
16748
14 -0.209417 1 Xe py 10 0.163153 1 Xe px
16750
Vector 32 Occ=0.000000D+00 E= 2.948166D-01
16751
MO Center= -2.2D-15, 4.7D-15, -6.7D-15, r^2= 1.9D+00
16752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16753
----- ------------ --------------- ----- ------------ ---------------
16754
35 1.165411 1 Xe dxy 36 -1.136231 1 Xe dxz
16755
38 -0.444174 1 Xe dyz 29 0.396825 1 Xe dxy
16756
30 -0.386889 1 Xe dxz 39 0.379086 1 Xe dzz
16757
37 -0.271262 1 Xe dyy 32 -0.151242 1 Xe dyz
16759
Vector 33 Occ=0.000000D+00 E= 2.948166D-01
16760
MO Center= 9.8D-16, -2.3D-15, 1.3D-15, r^2= 1.9D+00
16761
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16762
----- ------------ --------------- ----- ------------ ---------------
16763
37 0.943304 1 Xe dyy 35 0.716194 1 Xe dxy
16764
39 -0.638124 1 Xe dzz 31 0.321197 1 Xe dyy
16765
34 -0.305180 1 Xe dxx 29 0.243866 1 Xe dxy
16766
33 -0.217283 1 Xe dzz
16768
Vector 34 Occ=0.000000D+00 E= 2.948166D-01
16769
MO Center= 9.1D-16, -1.9D-15, -2.3D-15, r^2= 1.9D+00
16770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16771
----- ------------ --------------- ----- ------------ ---------------
16772
38 1.521133 1 Xe dyz 36 -0.940737 1 Xe dxz
16773
32 0.517949 1 Xe dyz 30 -0.320323 1 Xe dxz
16774
35 -0.320661 1 Xe dxy 26 -0.184650 1 Xe dyz
16776
Vector 35 Occ=0.000000D+00 E= 2.948166D-01
16777
MO Center= -7.2D-15, -8.8D-16, 1.6D-15, r^2= 1.9D+00
16778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16779
----- ------------ --------------- ----- ------------ ---------------
16780
34 0.994459 1 Xe dxx 39 -0.683893 1 Xe dzz
16781
35 0.432242 1 Xe dxy 28 0.338616 1 Xe dxx
16782
37 -0.310566 1 Xe dyy 33 -0.232867 1 Xe dzz
16784
Vector 36 Occ=0.000000D+00 E= 2.948166D-01
16785
MO Center= -2.4D-16, -8.7D-16, -3.4D-16, r^2= 1.9D+00
16786
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16787
----- ------------ --------------- ----- ------------ ---------------
16788
35 1.069370 1 Xe dxy 36 1.054593 1 Xe dxz
16789
38 0.887127 1 Xe dyz 29 0.364123 1 Xe dxy
16790
30 0.359091 1 Xe dxz 32 0.302069 1 Xe dyz
16791
39 0.287612 1 Xe dzz 37 -0.201795 1 Xe dyy
16793
Vector 37 Occ=0.000000D+00 E= 1.224388D+00
16794
MO Center= -2.2D-16, 1.5D-15, -1.1D-15, r^2= 2.8D+00
16795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16796
----- ------------ --------------- ----- ------------ ---------------
16797
6 5.911542 1 Xe s 34 -2.762078 1 Xe dxx
16798
37 -2.762078 1 Xe dyy 39 -2.762078 1 Xe dzz
16799
28 1.488097 1 Xe dxx 31 1.488097 1 Xe dyy
16800
33 1.488097 1 Xe dzz 5 -1.293996 1 Xe s
16801
4 1.213819 1 Xe s 2 -0.153965 1 Xe s
16804
Task times cpu: 35.5s wall: 35.6s
16807
NWChem Input Module
16808
-------------------
16816
int_init: cando_txs set to always be F
16817
Caching 1-el integrals
16819
General Information
16820
-------------------
16821
SCF calculation type: DFT
16822
Wavefunction type: closed shell.
16824
No. of electrons : 54
16825
Alpha electrons : 27
16826
Beta electrons : 27
16828
Spin multiplicity: 1
16829
Use of symmetry is: off; symmetry adaption is: off
16830
Maximum number of iterations: 30
16831
AO basis - number of functions: 39
16832
number of shells: 14
16833
Convergence on energy requested: 1.00D-06
16834
Convergence on density requested: 1.00D-05
16835
Convergence on gradient requested: 5.00D-04
16839
M06-2X Method XC Functional
16840
Hartree-Fock (Exact) Exchange 0.540
16841
M06-2X Exchange Functional 1.000
16842
M06-2X Correlation Potential 1.000
16846
Grid used for XC integration: medium
16847
Radial quadrature: Mura-Knowles
16848
Angular quadrature: Lebedev.
16849
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
16850
--- ---------- --------- --------- ---------
16851
Xe 1.40 123 6.0 590
16852
Grid pruning is: on
16853
Number of quadrature shells: 123
16854
Spatial weights used: Erf1
16856
Convergence Information
16857
-----------------------
16858
Convergence aids based upon iterative change in
16859
total energy or number of iterations.
16860
Levelshifting, if invoked, occurs when the
16861
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
16862
DIIS, if invoked, will attempt to extrapolate
16863
using up to (NFOCK): 10 stored Fock matrices.
16865
Damping( 0%) Levelshifting(0.5) DIIS
16866
--------------- ------------------- ---------------
16867
dE on: start ASAP start
16868
dE off: 2 iters 30 iters 30 iters
16871
Screening Tolerance Information
16872
-------------------------------
16873
Density screening/tol_rho: 1.00D-10
16874
AO Gaussian exp screening on grid/accAOfunc: 14
16875
CD Gaussian exp screening on grid/accCDfunc: 20
16876
XC Gaussian exp screening on grid/accXCfunc: 20
16877
Schwarz screening/accCoul: 1.00D-08
16880
Superposition of Atomic Density Guess
16881
-------------------------------------
16883
Sum of atomic energies: -7231.25406038
16885
Non-variational initial energy
16886
------------------------------
16888
Total energy = -7231.254059
16889
1-e energy = -9930.471514
16890
2-e energy = 2699.217456
16894
Time after variat. SCF: 1689.9
16895
Time prior to 1st pass: 1689.9
16897
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
16898
Record size in doubles = 12289 No. of grid_pts per rec = 3070
16899
Max. records in memory = 27 Max. recs in file = 56104
16902
Memory utilization after 1st SCF pass:
16903
Heap Space remaining (MW): 12.77 12774765
16904
Stack Space remaining (MW): 13.11 13106904
16906
convergence iter energy DeltaE RMS-Dens Diis-err time
16907
---------------- ----- ----------------- --------- --------- --------- ------
16908
d= 0,ls=0.0,diis 1 -7234.4478210168 -7.23D+03 1.38D-02 9.43D+00 1695.8
16910
d= 0,ls=0.0,diis 2 -7234.4556438086 -7.82D-03 1.90D-03 1.11D-03 1701.6
16911
d= 0,ls=0.0,diis 3 -7234.4557429154 -9.91D-05 8.44D-04 1.57D-04 1707.4
16912
d= 0,ls=0.0,diis 4 -7234.4557572241 -1.43D-05 2.33D-04 2.48D-05 1713.3
16913
d= 0,ls=0.0,diis 5 -7234.4557598606 -2.64D-06 3.52D-06 1.02D-09 1719.1
16914
d= 0,ls=0.0,diis 6 -7234.4557598608 -2.08D-10 1.83D-07 1.02D-11 1724.9
16917
Total DFT energy = -7234.455759860828
16918
One electron energy = -9931.716290037126
16919
Coulomb energy = 2879.304304286912
16920
Exchange-Corr. energy = -182.043774110615
16921
Nuclear repulsion energy = 0.000000000000
16923
Numeric. integr. density = 54.000000033202
16925
Total iterative time = 35.0s
16929
DFT Final Molecular Orbital Analysis
16930
------------------------------------
16932
Vector 17 Occ=2.000000D+00 E=-5.529629D+00
16933
MO Center= -3.8D-16, -3.7D-16, 9.8D-17, r^2= 1.9D-01
16934
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16935
----- ------------ --------------- ----- ------------ ---------------
16936
13 1.149007 1 Xe px 10 0.706304 1 Xe px
16937
15 0.223005 1 Xe pz 14 0.210798 1 Xe py
16938
7 -0.207097 1 Xe px
16940
Vector 18 Occ=2.000000D+00 E=-5.529629D+00
16941
MO Center= -3.4D-17, -1.3D-20, -5.3D-16, r^2= 1.9D-01
16942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16943
----- ------------ --------------- ----- ------------ ---------------
16944
15 1.139071 1 Xe pz 12 0.700196 1 Xe pz
16945
13 -0.261490 1 Xe px 14 0.220285 1 Xe py
16946
9 -0.205306 1 Xe pz 10 -0.160740 1 Xe px
16948
Vector 19 Occ=2.000000D+00 E=-2.556631D+00
16949
MO Center= -5.5D-16, 2.9D-16, 9.9D-17, r^2= 2.5D-01
16950
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16951
----- ------------ --------------- ----- ------------ ---------------
16952
29 1.843185 1 Xe dxy 23 -0.734469 1 Xe dxy
16953
32 -0.296448 1 Xe dyz
16955
Vector 20 Occ=2.000000D+00 E=-2.556631D+00
16956
MO Center= 9.7D-17, 4.5D-18, -1.1D-16, r^2= 2.5D-01
16957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16958
----- ------------ --------------- ----- ------------ ---------------
16959
30 1.866696 1 Xe dxz 24 -0.743838 1 Xe dxz
16961
Vector 21 Occ=2.000000D+00 E=-2.556631D+00
16962
MO Center= -6.8D-17, 2.3D-16, -3.9D-16, r^2= 2.5D-01
16963
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16964
----- ------------ --------------- ----- ------------ ---------------
16965
32 1.843570 1 Xe dyz 26 -0.734623 1 Xe dyz
16966
29 0.296309 1 Xe dxy
16968
Vector 22 Occ=2.000000D+00 E=-2.556631D+00
16969
MO Center= -3.5D-16, -1.4D-17, -4.1D-17, r^2= 2.5D-01
16970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16971
----- ------------ --------------- ----- ------------ ---------------
16972
28 1.032804 1 Xe dxx 31 -0.783897 1 Xe dyy
16973
22 -0.411550 1 Xe dxx 25 0.312366 1 Xe dyy
16974
33 -0.248907 1 Xe dzz
16976
Vector 23 Occ=2.000000D+00 E=-2.556631D+00
16977
MO Center= 1.7D-16, 2.8D-16, 4.2D-17, r^2= 2.5D-01
16978
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16979
----- ------------ --------------- ----- ------------ ---------------
16980
33 1.049117 1 Xe dzz 31 -0.740430 1 Xe dyy
16981
27 -0.418050 1 Xe dzz 28 -0.308687 1 Xe dxx
16982
25 0.295045 1 Xe dyy
16984
Vector 24 Occ=2.000000D+00 E=-8.210844D-01
16985
MO Center= 5.0D-15, -6.8D-15, 4.0D-15, r^2= 1.2D+00
16986
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16987
----- ------------ --------------- ----- ------------ ---------------
16988
5 0.691483 1 Xe s 4 0.586397 1 Xe s
16989
6 -0.447269 1 Xe s 3 -0.286009 1 Xe s
16991
Vector 25 Occ=2.000000D+00 E=-3.994635D-01
16992
MO Center= -1.3D-14, 1.6D-15, -2.0D-14, r^2= 1.7D+00
16993
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
16994
----- ------------ --------------- ----- ------------ ---------------
16995
17 0.776279 1 Xe py 16 -0.540034 1 Xe px
16996
14 0.460985 1 Xe py 13 -0.320693 1 Xe px
16997
11 0.207949 1 Xe py 20 0.190309 1 Xe py
16999
Vector 26 Occ=2.000000D+00 E=-3.994635D-01
17000
MO Center= 3.3D-15, -8.3D-15, 1.3D-15, r^2= 1.7D+00
17001
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17002
----- ------------ --------------- ----- ------------ ---------------
17003
16 0.777491 1 Xe px 17 0.538741 1 Xe py
17004
13 0.461704 1 Xe px 14 0.319925 1 Xe py
17005
10 0.208274 1 Xe px 19 0.190606 1 Xe px
17007
Vector 27 Occ=2.000000D+00 E=-3.994635D-01
17008
MO Center= 1.9D-15, -2.0D-15, -2.5D-15, r^2= 1.7D+00
17009
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17010
----- ------------ --------------- ----- ------------ ---------------
17011
18 0.944888 1 Xe pz 15 0.561112 1 Xe pz
17012
12 0.253116 1 Xe pz 21 0.231644 1 Xe pz
17014
Vector 28 Occ=0.000000D+00 E= 2.097134D-01
17015
MO Center= -2.6D-14, -3.6D-14, -4.6D-15, r^2= 4.2D+00
17016
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17017
----- ------------ --------------- ----- ------------ ---------------
17018
6 5.023228 1 Xe s 5 1.739494 1 Xe s
17019
34 -1.264667 1 Xe dxx 37 -1.264667 1 Xe dyy
17020
39 -1.264667 1 Xe dzz 4 0.727111 1 Xe s
17021
28 0.666780 1 Xe dxx 31 0.666780 1 Xe dyy
17022
33 0.666780 1 Xe dzz 3 -0.389816 1 Xe s
17024
Vector 29 Occ=0.000000D+00 E= 2.507880D-01
17025
MO Center= 9.7D-15, 3.7D-14, -5.7D-15, r^2= 5.0D+00
17026
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17027
----- ------------ --------------- ----- ------------ ---------------
17028
20 1.289645 1 Xe py 17 -1.167456 1 Xe py
17029
14 -0.470003 1 Xe py 19 0.362626 1 Xe px
17030
16 -0.328269 1 Xe px 11 -0.200967 1 Xe py
17032
Vector 30 Occ=0.000000D+00 E= 2.507880D-01
17033
MO Center= 5.6D-15, -4.6D-16, -1.2D-14, r^2= 5.0D+00
17034
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17035
----- ------------ --------------- ----- ------------ ---------------
17036
19 1.183582 1 Xe px 16 -1.071443 1 Xe px
17037
21 -0.541590 1 Xe pz 18 0.490277 1 Xe pz
17038
13 -0.431349 1 Xe px 20 -0.318765 1 Xe py
17039
17 0.288563 1 Xe py 15 0.197379 1 Xe pz
17040
10 -0.184439 1 Xe px
17042
Vector 31 Occ=0.000000D+00 E= 2.507880D-01
17043
MO Center= -5.2D-15, 1.0D-14, 6.5D-15, r^2= 5.0D+00
17044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17045
----- ------------ --------------- ----- ------------ ---------------
17046
21 1.225300 1 Xe pz 18 -1.109208 1 Xe pz
17047
19 0.513258 1 Xe px 16 -0.464629 1 Xe px
17048
15 -0.446553 1 Xe pz 12 -0.190940 1 Xe pz
17049
13 -0.187054 1 Xe px 20 -0.176080 1 Xe py
17050
17 0.159397 1 Xe py
17052
Vector 32 Occ=0.000000D+00 E= 3.532348D-01
17053
MO Center= 1.0D-14, 2.4D-14, 7.2D-15, r^2= 1.9D+00
17054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17055
----- ------------ --------------- ----- ------------ ---------------
17056
37 0.914309 1 Xe dyy 34 -0.796287 1 Xe dxx
17057
38 0.531204 1 Xe dyz 31 0.310239 1 Xe dyy
17058
28 -0.270192 1 Xe dxx 35 0.232329 1 Xe dxy
17059
32 0.180246 1 Xe dyz
17061
Vector 33 Occ=0.000000D+00 E= 3.532348D-01
17062
MO Center= 1.4D-14, -1.8D-14, 2.7D-14, r^2= 1.9D+00
17063
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17064
----- ------------ --------------- ----- ------------ ---------------
17065
38 1.151038 1 Xe dyz 36 -1.010283 1 Xe dxz
17066
35 0.818090 1 Xe dxy 32 0.390565 1 Xe dyz
17067
30 -0.342805 1 Xe dxz 37 -0.306684 1 Xe dyy
17068
29 0.277590 1 Xe dxy 39 0.196434 1 Xe dzz
17070
Vector 34 Occ=0.000000D+00 E= 3.532348D-01
17071
MO Center= -4.6D-15, 2.2D-15, 2.5D-15, r^2= 1.9D+00
17072
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17073
----- ------------ --------------- ----- ------------ ---------------
17074
35 1.586373 1 Xe dxy 36 0.720252 1 Xe dxz
17075
29 0.538281 1 Xe dxy 38 -0.514341 1 Xe dyz
17076
30 0.244393 1 Xe dxz 23 -0.190859 1 Xe dxy
17077
32 -0.174524 1 Xe dyz
17079
Vector 35 Occ=0.000000D+00 E= 3.532348D-01
17080
MO Center= -1.3D-15, -4.0D-16, -1.5D-15, r^2= 1.9D+00
17081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17082
----- ------------ --------------- ----- ------------ ---------------
17083
36 1.325285 1 Xe dxz 38 1.167622 1 Xe dyz
17084
30 0.449690 1 Xe dxz 32 0.396192 1 Xe dyz
17085
35 -0.235141 1 Xe dxy 37 -0.206764 1 Xe dyy
17086
24 -0.159447 1 Xe dxz
17088
Vector 36 Occ=0.000000D+00 E= 3.532348D-01
17089
MO Center= 2.5D-16, -1.6D-15, -2.3D-15, r^2= 1.9D+00
17090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17091
----- ------------ --------------- ----- ------------ ---------------
17092
39 1.020497 1 Xe dzz 34 -0.662844 1 Xe dxx
17093
37 -0.357653 1 Xe dyy 33 0.346270 1 Xe dzz
17094
38 -0.263573 1 Xe dyz 28 -0.224913 1 Xe dxx
17096
Vector 37 Occ=0.000000D+00 E= 1.226305D+00
17097
MO Center= 3.2D-16, -9.3D-16, -1.7D-17, r^2= 2.8D+00
17098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17099
----- ------------ --------------- ----- ------------ ---------------
17100
6 5.789631 1 Xe s 34 -2.752550 1 Xe dxx
17101
37 -2.752550 1 Xe dyy 39 -2.752550 1 Xe dzz
17102
28 1.581643 1 Xe dxx 31 1.581643 1 Xe dyy
17103
33 1.581643 1 Xe dzz 5 -1.444164 1 Xe s
17104
4 1.395807 1 Xe s 2 -0.151659 1 Xe s
17107
Task times cpu: 38.2s wall: 38.2s
17110
NWChem Input Module
17111
-------------------
17119
int_init: cando_txs set to always be F
17120
Caching 1-el integrals
17122
General Information
17123
-------------------
17124
SCF calculation type: DFT
17125
Wavefunction type: closed shell.
17127
No. of electrons : 54
17128
Alpha electrons : 27
17129
Beta electrons : 27
17131
Spin multiplicity: 1
17132
Use of symmetry is: off; symmetry adaption is: off
17133
Maximum number of iterations: 30
17134
AO basis - number of functions: 39
17135
number of shells: 14
17136
Convergence on energy requested: 1.00D-06
17137
Convergence on density requested: 1.00D-05
17138
Convergence on gradient requested: 5.00D-04
17142
M06-HF Method XC Functional
17143
Hartree-Fock (Exact) Exchange 1.000
17144
M06-HF Exchange Functional 1.000
17145
M06-HF Correlation Potential 1.000
17149
Grid used for XC integration: medium
17150
Radial quadrature: Mura-Knowles
17151
Angular quadrature: Lebedev.
17152
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17153
--- ---------- --------- --------- ---------
17154
Xe 1.40 123 6.0 590
17155
Grid pruning is: on
17156
Number of quadrature shells: 123
17157
Spatial weights used: Erf1
17159
Convergence Information
17160
-----------------------
17161
Convergence aids based upon iterative change in
17162
total energy or number of iterations.
17163
Levelshifting, if invoked, occurs when the
17164
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17165
DIIS, if invoked, will attempt to extrapolate
17166
using up to (NFOCK): 10 stored Fock matrices.
17168
Damping( 0%) Levelshifting(0.5) DIIS
17169
--------------- ------------------- ---------------
17170
dE on: start ASAP start
17171
dE off: 2 iters 30 iters 30 iters
17174
Screening Tolerance Information
17175
-------------------------------
17176
Density screening/tol_rho: 1.00D-10
17177
AO Gaussian exp screening on grid/accAOfunc: 14
17178
CD Gaussian exp screening on grid/accCDfunc: 20
17179
XC Gaussian exp screening on grid/accXCfunc: 20
17180
Schwarz screening/accCoul: 1.00D-08
17183
Superposition of Atomic Density Guess
17184
-------------------------------------
17186
Sum of atomic energies: -7231.25406038
17188
Non-variational initial energy
17189
------------------------------
17191
Total energy = -7231.254059
17192
1-e energy = -9930.471514
17193
2-e energy = 2699.217456
17197
Time after variat. SCF: 1728.1
17198
Time prior to 1st pass: 1728.1
17200
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17201
Record size in doubles = 12289 No. of grid_pts per rec = 3070
17202
Max. records in memory = 27 Max. recs in file = 56104
17205
Memory utilization after 1st SCF pass:
17206
Heap Space remaining (MW): 12.77 12774765
17207
Stack Space remaining (MW): 13.11 13106904
17209
convergence iter energy DeltaE RMS-Dens Diis-err time
17210
---------------- ----- ----------------- --------- --------- --------- ------
17211
d= 0,ls=0.0,diis 1 -7235.1686671055 -7.24D+03 2.30D-02 2.70D+01 1734.0
17213
d= 0,ls=0.0,diis 2 -7235.1955034258 -2.68D-02 1.95D-03 3.73D-03 1739.8
17214
d= 0,ls=0.0,diis 3 -7235.1956626094 -1.59D-04 8.71D-04 1.22D-04 1745.7
17215
d= 0,ls=0.0,diis 4 -7235.1956722128 -9.60D-06 1.22D-04 7.72D-06 1751.5
17216
d= 0,ls=0.0,diis 5 -7235.1956728746 -6.62D-07 2.57D-05 4.59D-08 1757.4
17217
d= 0,ls=0.0,diis 6 -7235.1956728814 -6.86D-09 9.98D-07 6.24D-11 1763.2
17220
Total DFT energy = -7235.195672881413
17221
One electron energy = -9932.496694824609
17222
Coulomb energy = 2880.077658407537
17223
Exchange-Corr. energy = -182.776636464341
17224
Nuclear repulsion energy = 0.000000000000
17226
Numeric. integr. density = 54.000000028372
17228
Total iterative time = 35.1s
17232
DFT Final Molecular Orbital Analysis
17233
------------------------------------
17235
Vector 17 Occ=2.000000D+00 E=-5.751137D+00
17236
MO Center= 1.7D-15, -1.3D-16, -7.6D-17, r^2= 1.9D-01
17237
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17238
----- ------------ --------------- ----- ------------ ---------------
17239
13 1.177153 1 Xe px 10 0.725034 1 Xe px
17240
7 -0.212716 1 Xe px
17242
Vector 18 Occ=2.000000D+00 E=-5.751137D+00
17243
MO Center= -1.6D-17, -4.2D-17, -3.8D-16, r^2= 1.9D-01
17244
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17245
----- ------------ --------------- ----- ------------ ---------------
17246
15 1.120030 1 Xe pz 12 0.689851 1 Xe pz
17247
14 0.390541 1 Xe py 11 0.240542 1 Xe py
17248
9 -0.202394 1 Xe pz
17250
Vector 19 Occ=2.000000D+00 E=-2.722843D+00
17251
MO Center= -3.9D-16, 1.2D-16, -1.1D-16, r^2= 2.5D-01
17252
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17253
----- ------------ --------------- ----- ------------ ---------------
17254
29 1.786649 1 Xe dxy 23 -0.708587 1 Xe dxy
17255
32 0.448084 1 Xe dyz 30 -0.299090 1 Xe dxz
17256
26 -0.177710 1 Xe dyz
17258
Vector 20 Occ=2.000000D+00 E=-2.722843D+00
17259
MO Center= -1.3D-17, 5.7D-17, 2.1D-16, r^2= 2.5D-01
17260
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17261
----- ------------ --------------- ----- ------------ ---------------
17262
30 1.830769 1 Xe dxz 24 -0.726085 1 Xe dxz
17263
29 0.329269 1 Xe dxy
17265
Vector 21 Occ=2.000000D+00 E=-2.722843D+00
17266
MO Center= 3.9D-17, -2.8D-16, -2.9D-16, r^2= 2.5D-01
17267
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17268
----- ------------ --------------- ----- ------------ ---------------
17269
32 1.804906 1 Xe dyz 26 -0.715828 1 Xe dyz
17270
29 -0.416277 1 Xe dxy 30 0.189747 1 Xe dxz
17271
23 0.165096 1 Xe dxy
17273
Vector 22 Occ=2.000000D+00 E=-2.722843D+00
17274
MO Center= -8.3D-16, -1.6D-17, 1.4D-16, r^2= 2.5D-01
17275
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17276
----- ------------ --------------- ----- ------------ ---------------
17277
28 0.994369 1 Xe dxx 31 -0.848581 1 Xe dyy
17278
22 -0.394368 1 Xe dxx 25 0.336548 1 Xe dyy
17280
Vector 23 Occ=2.000000D+00 E=-2.722843D+00
17281
MO Center= -6.6D-16, -6.6D-17, 6.6D-16, r^2= 2.5D-01
17282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17283
----- ------------ --------------- ----- ------------ ---------------
17284
33 1.066930 1 Xe dzz 31 -0.655513 1 Xe dyy
17285
27 -0.423145 1 Xe dzz 28 -0.411417 1 Xe dxx
17286
25 0.259977 1 Xe dyy 22 0.163168 1 Xe dxx
17288
Vector 24 Occ=2.000000D+00 E=-9.556981D-01
17289
MO Center= -4.3D-15, -3.1D-15, -3.7D-15, r^2= 1.2D+00
17290
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17291
----- ------------ --------------- ----- ------------ ---------------
17292
5 0.687043 1 Xe s 4 0.646903 1 Xe s
17293
6 -0.432099 1 Xe s 3 -0.300320 1 Xe s
17295
Vector 25 Occ=2.000000D+00 E=-4.853695D-01
17296
MO Center= -1.6D-15, 3.5D-15, -2.3D-15, r^2= 1.7D+00
17297
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17298
----- ------------ --------------- ----- ------------ ---------------
17299
17 0.949515 1 Xe py 14 0.564401 1 Xe py
17300
11 0.255362 1 Xe py 20 0.211671 1 Xe py
17301
18 -0.157110 1 Xe pz
17303
Vector 26 Occ=2.000000D+00 E=-4.853695D-01
17304
MO Center= 6.4D-15, 6.2D-16, 2.0D-15, r^2= 1.7D+00
17305
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17306
----- ------------ --------------- ----- ------------ ---------------
17307
16 0.898534 1 Xe px 13 0.534097 1 Xe px
17308
18 0.339654 1 Xe pz 10 0.241651 1 Xe px
17309
15 0.201894 1 Xe pz 19 0.200306 1 Xe px
17311
Vector 27 Occ=2.000000D+00 E=-4.853695D-01
17312
MO Center= -4.6D-16, -1.8D-15, 1.1D-15, r^2= 1.7D+00
17313
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17314
----- ------------ --------------- ----- ------------ ---------------
17315
18 0.886694 1 Xe pz 15 0.527059 1 Xe pz
17316
16 -0.344817 1 Xe px 12 0.238467 1 Xe pz
17317
13 -0.204963 1 Xe px 21 0.197667 1 Xe pz
17319
Vector 28 Occ=0.000000D+00 E= 2.436059D-01
17320
MO Center= -1.2D-13, 7.2D-13, -7.3D-13, r^2= 4.3D+00
17321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17322
----- ------------ --------------- ----- ------------ ---------------
17323
6 5.117881 1 Xe s 5 1.691336 1 Xe s
17324
34 -1.311029 1 Xe dxx 37 -1.311029 1 Xe dyy
17325
39 -1.311029 1 Xe dzz 4 0.805031 1 Xe s
17326
28 0.721228 1 Xe dxx 31 0.721228 1 Xe dyy
17327
33 0.721228 1 Xe dzz 3 -0.393439 1 Xe s
17329
Vector 29 Occ=0.000000D+00 E= 2.697644D-01
17330
MO Center= 7.6D-14, -8.7D-13, 3.7D-13, r^2= 5.1D+00
17331
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17332
----- ------------ --------------- ----- ------------ ---------------
17333
20 1.231187 1 Xe py 17 -1.100687 1 Xe py
17334
21 -0.525190 1 Xe pz 18 0.469522 1 Xe pz
17335
14 -0.443157 1 Xe py 11 -0.190006 1 Xe py
17336
15 0.189039 1 Xe pz
17338
Vector 30 Occ=0.000000D+00 E= 2.697644D-01
17339
MO Center= 3.2D-14, 4.8D-16, -9.3D-16, r^2= 5.1D+00
17340
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17341
----- ------------ --------------- ----- ------------ ---------------
17342
19 1.337719 1 Xe px 16 -1.195927 1 Xe px
17343
13 -0.481503 1 Xe px 10 -0.206447 1 Xe px
17345
Vector 31 Occ=0.000000D+00 E= 2.697644D-01
17346
MO Center= 1.4D-14, 1.6D-13, 3.6D-13, r^2= 5.1D+00
17347
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17348
----- ------------ --------------- ----- ------------ ---------------
17349
21 1.233066 1 Xe pz 18 -1.102367 1 Xe pz
17350
20 0.530118 1 Xe py 17 -0.473927 1 Xe py
17351
15 -0.443834 1 Xe pz 12 -0.190296 1 Xe pz
17352
14 -0.190812 1 Xe py
17354
Vector 32 Occ=0.000000D+00 E= 4.045793D-01
17355
MO Center= -1.7D-15, -2.4D-15, -6.1D-15, r^2= 1.9D+00
17356
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17357
----- ------------ --------------- ----- ------------ ---------------
17358
38 1.618365 1 Xe dyz 32 0.551187 1 Xe dyz
17359
37 -0.439050 1 Xe dyy 34 0.292121 1 Xe dxx
17360
35 -0.220623 1 Xe dxy 26 -0.194880 1 Xe dyz
17361
36 0.192830 1 Xe dxz
17363
Vector 33 Occ=0.000000D+00 E= 4.045793D-01
17364
MO Center= 9.0D-16, 1.2D-15, 2.1D-16, r^2= 1.9D+00
17365
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17366
----- ------------ --------------- ----- ------------ ---------------
17367
35 1.755834 1 Xe dxy 29 0.598007 1 Xe dxy
17368
36 0.362064 1 Xe dxz 23 -0.211434 1 Xe dxy
17369
37 -0.166893 1 Xe dyy
17371
Vector 34 Occ=0.000000D+00 E= 4.045793D-01
17372
MO Center= 1.9D-15, -6.2D-16, -1.1D-16, r^2= 1.9D+00
17373
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17374
----- ------------ --------------- ----- ------------ ---------------
17375
36 1.742458 1 Xe dxz 30 0.593451 1 Xe dxz
17376
35 -0.285804 1 Xe dxy 37 0.245372 1 Xe dyy
17377
24 -0.209823 1 Xe dxz 39 -0.150867 1 Xe dzz
17379
Vector 35 Occ=0.000000D+00 E= 4.045793D-01
17380
MO Center= -4.0D-16, -6.8D-16, 2.8D-16, r^2= 1.9D+00
17381
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17382
----- ------------ --------------- ----- ------------ ---------------
17383
37 0.854510 1 Xe dyy 38 0.813214 1 Xe dyz
17384
34 -0.706032 1 Xe dxx 31 0.291031 1 Xe dyy
17385
32 0.276967 1 Xe dyz 36 -0.276939 1 Xe dxz
17386
35 0.254753 1 Xe dxy 28 -0.240462 1 Xe dxx
17388
Vector 36 Occ=0.000000D+00 E= 4.045793D-01
17389
MO Center= 8.7D-16, -4.7D-16, 1.4D-15, r^2= 1.9D+00
17390
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17391
----- ------------ --------------- ----- ------------ ---------------
17392
39 1.011565 1 Xe dzz 34 -0.710844 1 Xe dxx
17393
33 0.344521 1 Xe dzz 37 -0.300721 1 Xe dyy
17394
28 -0.242101 1 Xe dxx 35 -0.161650 1 Xe dxy
17395
36 0.152354 1 Xe dxz
17397
Vector 37 Occ=0.000000D+00 E= 1.196672D+00
17398
MO Center= 7.7D-16, -5.8D-15, 5.8D-15, r^2= 2.7D+00
17399
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17400
----- ------------ --------------- ----- ------------ ---------------
17401
6 5.762749 1 Xe s 34 -2.763926 1 Xe dxx
17402
37 -2.763926 1 Xe dyy 39 -2.763926 1 Xe dzz
17403
28 1.671728 1 Xe dxx 31 1.671728 1 Xe dyy
17404
33 1.671728 1 Xe dzz 4 1.565785 1 Xe s
17408
Task times cpu: 38.3s wall: 38.3s
17411
NWChem Input Module
17412
-------------------
17420
int_init: cando_txs set to always be F
17421
Caching 1-el integrals
17423
General Information
17424
-------------------
17425
SCF calculation type: DFT
17426
Wavefunction type: closed shell.
17428
No. of electrons : 54
17429
Alpha electrons : 27
17430
Beta electrons : 27
17432
Spin multiplicity: 1
17433
Use of symmetry is: off; symmetry adaption is: off
17434
Maximum number of iterations: 30
17435
AO basis - number of functions: 39
17436
number of shells: 14
17437
Convergence on energy requested: 1.00D-06
17438
Convergence on density requested: 1.00D-05
17439
Convergence on gradient requested: 5.00D-04
17443
M08-HX Method XC Functional
17444
Hartree-Fock (Exact) Exchange 0.522
17445
M08-HX gradient correction 1.000
17446
M08-HX Correlation Potential 1.000
17450
Grid used for XC integration: medium
17451
Radial quadrature: Mura-Knowles
17452
Angular quadrature: Lebedev.
17453
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17454
--- ---------- --------- --------- ---------
17455
Xe 1.40 123 6.0 590
17456
Grid pruning is: on
17457
Number of quadrature shells: 123
17458
Spatial weights used: Erf1
17460
Convergence Information
17461
-----------------------
17462
Convergence aids based upon iterative change in
17463
total energy or number of iterations.
17464
Levelshifting, if invoked, occurs when the
17465
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17466
DIIS, if invoked, will attempt to extrapolate
17467
using up to (NFOCK): 10 stored Fock matrices.
17469
Damping( 0%) Levelshifting(0.5) DIIS
17470
--------------- ------------------- ---------------
17471
dE on: start ASAP start
17472
dE off: 2 iters 30 iters 30 iters
17475
Screening Tolerance Information
17476
-------------------------------
17477
Density screening/tol_rho: 1.00D-10
17478
AO Gaussian exp screening on grid/accAOfunc: 14
17479
CD Gaussian exp screening on grid/accCDfunc: 20
17480
XC Gaussian exp screening on grid/accXCfunc: 20
17481
Schwarz screening/accCoul: 1.00D-08
17484
Superposition of Atomic Density Guess
17485
-------------------------------------
17487
Sum of atomic energies: -7231.25406038
17489
Non-variational initial energy
17490
------------------------------
17492
Total energy = -7231.254059
17493
1-e energy = -9930.471514
17494
2-e energy = 2699.217456
17498
Time after variat. SCF: 1766.4
17499
Time prior to 1st pass: 1766.4
17501
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17502
Record size in doubles = 12289 No. of grid_pts per rec = 3070
17503
Max. records in memory = 27 Max. recs in file = 56104
17506
Memory utilization after 1st SCF pass:
17507
Heap Space remaining (MW): 12.77 12774765
17508
Stack Space remaining (MW): 13.11 13106904
17510
convergence iter energy DeltaE RMS-Dens Diis-err time
17511
---------------- ----- ----------------- --------- --------- --------- ------
17512
d= 0,ls=0.0,diis 1 -7234.5003335969 -7.23D+03 1.86D-02 1.40D+01 1772.2
17514
d= 0,ls=0.0,diis 2 -7234.5117803952 -1.14D-02 1.47D-03 9.30D-04 1777.9
17515
d= 0,ls=0.0,diis 3 -7234.5118290159 -4.86D-05 6.22D-04 7.33D-05 1783.6
17516
d= 0,ls=0.0,diis 4 -7234.5118359432 -6.93D-06 1.75D-04 1.35D-05 1789.4
17517
d= 0,ls=0.0,diis 5 -7234.5118374158 -1.47D-06 3.74D-06 1.14D-09 1795.2
17518
d= 0,ls=0.0,diis 6 -7234.5118374160 -1.97D-10 3.09D-07 1.60D-11 1801.0
17521
Total DFT energy = -7234.511837415954
17522
One electron energy = -9931.085440807230
17523
Coulomb energy = 2878.645095301747
17524
Exchange-Corr. energy = -182.071491910470
17525
Nuclear repulsion energy = 0.000000000000
17527
Numeric. integr. density = 54.000000033128
17529
Total iterative time = 34.6s
17533
DFT Final Molecular Orbital Analysis
17534
------------------------------------
17536
Vector 17 Occ=2.000000D+00 E=-5.521229D+00
17537
MO Center= 1.8D-16, -5.0D-17, -2.7D-16, r^2= 1.9D-01
17538
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17539
----- ------------ --------------- ----- ------------ ---------------
17540
14 1.027281 1 Xe py 11 0.632380 1 Xe py
17541
13 -0.433149 1 Xe px 15 -0.411165 1 Xe pz
17542
10 -0.266641 1 Xe px 12 -0.253108 1 Xe pz
17543
8 -0.185607 1 Xe py
17545
Vector 18 Occ=2.000000D+00 E=-5.521229D+00
17546
MO Center= -3.8D-16, 1.4D-16, 4.4D-16, r^2= 1.9D-01
17547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17548
----- ------------ --------------- ----- ------------ ---------------
17549
15 1.111496 1 Xe pz 12 0.684222 1 Xe pz
17550
14 0.413585 1 Xe py 11 0.254598 1 Xe py
17551
9 -0.200823 1 Xe pz
17553
Vector 19 Occ=2.000000D+00 E=-2.552049D+00
17554
MO Center= -2.9D-17, 9.6D-17, 2.1D-16, r^2= 2.5D-01
17555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17556
----- ------------ --------------- ----- ------------ ---------------
17557
32 1.779646 1 Xe dyz 26 -0.709518 1 Xe dyz
17558
29 -0.427525 1 Xe dxy 30 0.366799 1 Xe dxz
17559
23 0.170448 1 Xe dxy
17561
Vector 20 Occ=2.000000D+00 E=-2.552049D+00
17562
MO Center= 2.3D-16, -6.7D-17, -6.6D-17, r^2= 2.5D-01
17563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17564
----- ------------ --------------- ----- ------------ ---------------
17565
30 1.805298 1 Xe dxz 24 -0.719745 1 Xe dxz
17566
29 0.383267 1 Xe dxy 32 -0.279833 1 Xe dyz
17567
23 -0.152803 1 Xe dxy
17569
Vector 21 Occ=2.000000D+00 E=-2.552049D+00
17570
MO Center= 1.0D-19, 1.7D-16, -2.0D-17, r^2= 2.5D-01
17571
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17572
----- ------------ --------------- ----- ------------ ---------------
17573
29 1.776340 1 Xe dxy 23 -0.708200 1 Xe dxy
17574
32 0.488980 1 Xe dyz 30 -0.301182 1 Xe dxz
17575
26 -0.194949 1 Xe dyz
17577
Vector 22 Occ=2.000000D+00 E=-2.552049D+00
17578
MO Center= -5.3D-16, 1.4D-16, 4.1D-18, r^2= 2.5D-01
17579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17580
----- ------------ --------------- ----- ------------ ---------------
17581
31 -0.953802 1 Xe dyy 28 0.911307 1 Xe dxx
17582
25 0.380267 1 Xe dyy 22 -0.363324 1 Xe dxx
17584
Vector 23 Occ=2.000000D+00 E=-2.552049D+00
17585
MO Center= -2.2D-17, 1.9D-16, 1.2D-16, r^2= 2.5D-01
17586
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17587
----- ------------ --------------- ----- ------------ ---------------
17588
33 1.076888 1 Xe dzz 28 -0.575259 1 Xe dxx
17589
31 -0.501629 1 Xe dyy 27 -0.429339 1 Xe dzz
17590
22 0.229347 1 Xe dxx 25 0.199992 1 Xe dyy
17592
Vector 24 Occ=2.000000D+00 E=-8.254267D-01
17593
MO Center= -2.6D-15, -1.9D-15, -4.2D-15, r^2= 1.2D+00
17594
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17595
----- ------------ --------------- ----- ------------ ---------------
17596
5 0.669323 1 Xe s 4 0.625307 1 Xe s
17597
6 -0.397291 1 Xe s 3 -0.287491 1 Xe s
17599
Vector 25 Occ=2.000000D+00 E=-4.044568D-01
17600
MO Center= 8.8D-16, -9.7D-17, -2.0D-15, r^2= 1.7D+00
17601
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17602
----- ------------ --------------- ----- ------------ ---------------
17603
17 0.835448 1 Xe py 14 0.497328 1 Xe py
17604
16 -0.418835 1 Xe px 13 -0.249325 1 Xe px
17605
11 0.224733 1 Xe py 20 0.204537 1 Xe py
17606
18 0.152361 1 Xe pz
17608
Vector 26 Occ=2.000000D+00 E=-4.044568D-01
17609
MO Center= -8.6D-16, -1.8D-15, 1.6D-15, r^2= 1.7D+00
17610
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17611
----- ------------ --------------- ----- ------------ ---------------
17612
18 0.861311 1 Xe pz 15 0.512724 1 Xe pz
17613
17 -0.290217 1 Xe py 16 -0.265572 1 Xe px
17614
12 0.231690 1 Xe pz 21 0.210868 1 Xe pz
17615
14 -0.172761 1 Xe py 13 -0.158091 1 Xe px
17617
Vector 27 Occ=2.000000D+00 E=-4.044568D-01
17618
MO Center= 1.5D-15, -6.3D-15, -4.4D-16, r^2= 1.7D+00
17619
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17620
----- ------------ --------------- ----- ------------ ---------------
17621
16 0.806635 1 Xe px 13 0.480176 1 Xe px
17622
18 0.362685 1 Xe pz 17 0.338247 1 Xe py
17623
10 0.216982 1 Xe px 15 0.215900 1 Xe pz
17624
14 0.201353 1 Xe py 19 0.197482 1 Xe px
17626
Vector 28 Occ=0.000000D+00 E= 2.101203D-01
17627
MO Center= -1.4D-13, 1.8D-13, 1.0D-12, r^2= 4.3D+00
17628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17629
----- ------------ --------------- ----- ------------ ---------------
17630
6 5.145911 1 Xe s 5 1.686112 1 Xe s
17631
34 -1.326086 1 Xe dxx 37 -1.326086 1 Xe dyy
17632
39 -1.326086 1 Xe dzz 4 0.819792 1 Xe s
17633
28 0.732131 1 Xe dxx 31 0.732131 1 Xe dyy
17634
33 0.732131 1 Xe dzz 3 -0.390918 1 Xe s
17636
Vector 29 Occ=0.000000D+00 E= 2.362827D-01
17637
MO Center= 5.3D-14, -7.7D-15, 1.3D-14, r^2= 5.0D+00
17638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17639
----- ------------ --------------- ----- ------------ ---------------
17640
19 1.305504 1 Xe px 16 -1.181599 1 Xe px
17641
13 -0.476380 1 Xe px 20 -0.260421 1 Xe py
17642
17 0.235705 1 Xe py 10 -0.203989 1 Xe px
17643
21 0.154137 1 Xe pz
17645
Vector 30 Occ=0.000000D+00 E= 2.362827D-01
17646
MO Center= -7.2D-15, 3.6D-14, -1.2D-14, r^2= 5.0D+00
17647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17648
----- ------------ --------------- ----- ------------ ---------------
17649
20 1.286632 1 Xe py 17 -1.164518 1 Xe py
17650
14 -0.469493 1 Xe py 19 0.285352 1 Xe px
17651
16 -0.258270 1 Xe px 21 -0.243047 1 Xe pz
17652
18 0.219980 1 Xe pz 11 -0.201040 1 Xe py
17654
Vector 31 Occ=0.000000D+00 E= 2.362827D-01
17655
MO Center= 7.6D-14, -2.2D-13, -1.0D-12, r^2= 5.0D+00
17656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17657
----- ------------ --------------- ----- ------------ ---------------
17658
21 1.308850 1 Xe pz 18 -1.184628 1 Xe pz
17659
15 -0.477601 1 Xe pz 20 0.269590 1 Xe py
17660
17 -0.244003 1 Xe py 12 -0.204512 1 Xe pz
17662
Vector 32 Occ=0.000000D+00 E= 3.473995D-01
17663
MO Center= 1.8D-14, 2.0D-14, 8.0D-15, r^2= 1.9D+00
17664
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17665
----- ------------ --------------- ----- ------------ ---------------
17666
35 1.620696 1 Xe dxy 38 0.778997 1 Xe dyz
17667
29 0.552327 1 Xe dxy 32 0.265479 1 Xe dyz
17668
36 -0.254052 1 Xe dxz 23 -0.196001 1 Xe dxy
17670
Vector 33 Occ=0.000000D+00 E= 3.473995D-01
17671
MO Center= 3.7D-15, -2.8D-15, -2.1D-15, r^2= 1.9D+00
17672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17673
----- ------------ --------------- ----- ------------ ---------------
17674
36 1.225369 1 Xe dxz 38 -0.782982 1 Xe dyz
17675
35 0.612436 1 Xe dxy 39 0.518948 1 Xe dzz
17676
30 0.417601 1 Xe dxz 34 -0.300481 1 Xe dxx
17677
32 -0.266837 1 Xe dyz 37 -0.218467 1 Xe dyy
17678
29 0.208716 1 Xe dxy 33 0.176856 1 Xe dzz
17680
Vector 34 Occ=0.000000D+00 E= 3.473995D-01
17681
MO Center= 8.1D-16, 9.7D-16, -6.2D-16, r^2= 1.9D+00
17682
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17683
----- ------------ --------------- ----- ------------ ---------------
17684
38 1.439453 1 Xe dyz 36 0.719480 1 Xe dxz
17685
35 -0.547626 1 Xe dxy 32 0.490560 1 Xe dyz
17686
39 0.371318 1 Xe dzz 30 0.245196 1 Xe dxz
17687
34 -0.202344 1 Xe dxx 29 -0.186629 1 Xe dxy
17688
26 -0.174082 1 Xe dyz 37 -0.168974 1 Xe dyy
17690
Vector 35 Occ=0.000000D+00 E= 3.473995D-01
17691
MO Center= -2.8D-15, 1.3D-15, 6.6D-16, r^2= 1.9D+00
17692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17693
----- ------------ --------------- ----- ------------ ---------------
17694
36 1.090412 1 Xe dxz 39 -0.830314 1 Xe dzz
17695
37 0.505202 1 Xe dyy 30 0.371608 1 Xe dxz
17696
34 0.325113 1 Xe dxx 33 -0.282968 1 Xe dzz
17697
31 0.172171 1 Xe dyy
17699
Vector 36 Occ=0.000000D+00 E= 3.473995D-01
17700
MO Center= -5.1D-16, 2.0D-15, 3.6D-16, r^2= 1.9D+00
17701
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17702
----- ------------ --------------- ----- ------------ ---------------
17703
34 0.929496 1 Xe dxx 37 -0.877171 1 Xe dyy
17704
28 0.316769 1 Xe dxx 31 -0.298936 1 Xe dyy
17705
36 0.177744 1 Xe dxz
17707
Vector 37 Occ=0.000000D+00 E= 1.205109D+00
17708
MO Center= 3.0D-16, -1.3D-15, -6.3D-15, r^2= 2.7D+00
17709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17710
----- ------------ --------------- ----- ------------ ---------------
17711
6 5.713649 1 Xe s 34 -2.738333 1 Xe dxx
17712
37 -2.738333 1 Xe dyy 39 -2.738333 1 Xe dzz
17713
28 1.603559 1 Xe dxx 31 1.603559 1 Xe dyy
17714
33 1.603559 1 Xe dzz 5 -1.506898 1 Xe s
17715
4 1.439179 1 Xe s 2 -0.152165 1 Xe s
17718
Task times cpu: 37.8s wall: 37.8s
17721
NWChem Input Module
17722
-------------------
17730
int_init: cando_txs set to always be F
17731
Caching 1-el integrals
17733
General Information
17734
-------------------
17735
SCF calculation type: DFT
17736
Wavefunction type: closed shell.
17738
No. of electrons : 54
17739
Alpha electrons : 27
17740
Beta electrons : 27
17742
Spin multiplicity: 1
17743
Use of symmetry is: off; symmetry adaption is: off
17744
Maximum number of iterations: 30
17745
AO basis - number of functions: 39
17746
number of shells: 14
17747
Convergence on energy requested: 1.00D-06
17748
Convergence on density requested: 1.00D-05
17749
Convergence on gradient requested: 5.00D-04
17753
M08-SO Method XC Functional
17754
Hartree-Fock (Exact) Exchange 0.568
17755
M08-SO gradient correction 1.000
17756
M08-SO Correlation Potential 1.000
17760
Grid used for XC integration: medium
17761
Radial quadrature: Mura-Knowles
17762
Angular quadrature: Lebedev.
17763
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
17764
--- ---------- --------- --------- ---------
17765
Xe 1.40 123 6.0 590
17766
Grid pruning is: on
17767
Number of quadrature shells: 123
17768
Spatial weights used: Erf1
17770
Convergence Information
17771
-----------------------
17772
Convergence aids based upon iterative change in
17773
total energy or number of iterations.
17774
Levelshifting, if invoked, occurs when the
17775
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
17776
DIIS, if invoked, will attempt to extrapolate
17777
using up to (NFOCK): 10 stored Fock matrices.
17779
Damping( 0%) Levelshifting(0.5) DIIS
17780
--------------- ------------------- ---------------
17781
dE on: start ASAP start
17782
dE off: 2 iters 30 iters 30 iters
17785
Screening Tolerance Information
17786
-------------------------------
17787
Density screening/tol_rho: 1.00D-10
17788
AO Gaussian exp screening on grid/accAOfunc: 14
17789
CD Gaussian exp screening on grid/accCDfunc: 20
17790
XC Gaussian exp screening on grid/accXCfunc: 20
17791
Schwarz screening/accCoul: 1.00D-08
17794
Superposition of Atomic Density Guess
17795
-------------------------------------
17797
Sum of atomic energies: -7231.25406038
17799
Non-variational initial energy
17800
------------------------------
17802
Total energy = -7231.254059
17803
1-e energy = -9930.471514
17804
2-e energy = 2699.217456
17808
Time after variat. SCF: 1804.2
17809
Time prior to 1st pass: 1804.2
17811
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
17812
Record size in doubles = 12289 No. of grid_pts per rec = 3070
17813
Max. records in memory = 27 Max. recs in file = 56104
17816
Memory utilization after 1st SCF pass:
17817
Heap Space remaining (MW): 12.77 12774765
17818
Stack Space remaining (MW): 13.11 13106904
17820
convergence iter energy DeltaE RMS-Dens Diis-err time
17821
---------------- ----- ----------------- --------- --------- --------- ------
17822
d= 0,ls=0.0,diis 1 -7234.2610168120 -7.23D+03 1.68D-02 8.90D+00 1809.9
17824
d= 0,ls=0.0,diis 2 -7234.2722472656 -1.12D-02 2.23D-03 1.45D-03 1815.7
17825
d= 0,ls=0.0,diis 3 -7234.2723632220 -1.16D-04 9.42D-04 1.84D-04 1821.4
17826
d= 0,ls=0.0,diis 4 -7234.2723812439 -1.80D-05 2.91D-04 3.65D-05 1827.2
17827
d= 0,ls=0.0,diis 5 -7234.2723857580 -4.51D-06 7.93D-06 9.26D-09 1833.0
17828
d= 0,ls=0.0,diis 6 -7234.2723857595 -1.52D-09 5.15D-07 9.24D-11 1838.7
17831
Total DFT energy = -7234.272385759490
17832
One electron energy = -9931.311918139483
17833
Coulomb energy = 2878.881847708727
17834
Exchange-Corr. energy = -181.842315328734
17835
Nuclear repulsion energy = 0.000000000000
17837
Numeric. integr. density = 54.000000034922
17839
Total iterative time = 34.6s
17843
DFT Final Molecular Orbital Analysis
17844
------------------------------------
17846
Vector 17 Occ=2.000000D+00 E=-5.492657D+00
17847
MO Center= 1.0D-15, -1.2D-16, -1.5D-17, r^2= 1.9D-01
17848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17849
----- ------------ --------------- ----- ------------ ---------------
17850
13 1.173302 1 Xe px 10 0.722960 1 Xe px
17851
7 -0.212200 1 Xe px
17853
Vector 18 Occ=2.000000D+00 E=-5.492657D+00
17854
MO Center= 2.9D-16, -2.0D-16, 2.5D-17, r^2= 1.9D-01
17855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17856
----- ------------ --------------- ----- ------------ ---------------
17857
14 1.180221 1 Xe py 11 0.727223 1 Xe py
17858
8 -0.213451 1 Xe py
17860
Vector 19 Occ=2.000000D+00 E=-2.546574D+00
17861
MO Center= 2.7D-16, 1.2D-16, 1.3D-16, r^2= 2.5D-01
17862
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17863
----- ------------ --------------- ----- ------------ ---------------
17864
30 1.755842 1 Xe dxz 24 -0.700814 1 Xe dxz
17865
32 0.527812 1 Xe dyz 29 0.343000 1 Xe dxy
17866
26 -0.210667 1 Xe dyz
17868
Vector 20 Occ=2.000000D+00 E=-2.546574D+00
17869
MO Center= -2.6D-16, 2.3D-17, 2.1D-17, r^2= 2.5D-01
17870
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17871
----- ------------ --------------- ----- ------------ ---------------
17872
29 1.823963 1 Xe dxy 23 -0.728003 1 Xe dxy
17873
32 -0.292633 1 Xe dyz 30 -0.267925 1 Xe dxz
17875
Vector 21 Occ=2.000000D+00 E=-2.546574D+00
17876
MO Center= -2.3D-17, 8.5D-17, 4.3D-17, r^2= 2.5D-01
17877
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17878
----- ------------ --------------- ----- ------------ ---------------
17879
32 1.766170 1 Xe dyz 26 -0.704936 1 Xe dyz
17880
30 -0.570022 1 Xe dxz 24 0.227515 1 Xe dxz
17881
29 0.199751 1 Xe dxy
17883
Vector 22 Occ=2.000000D+00 E=-2.546574D+00
17884
MO Center= -5.8D-16, 2.5D-16, 9.4D-17, r^2= 2.5D-01
17885
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17886
----- ------------ --------------- ----- ------------ ---------------
17887
28 0.989047 1 Xe dxx 31 -0.863784 1 Xe dyy
17888
22 -0.394761 1 Xe dxx 25 0.344765 1 Xe dyy
17890
Vector 23 Occ=2.000000D+00 E=-2.546574D+00
17891
MO Center= -2.8D-16, 2.1D-16, 8.7D-16, r^2= 2.5D-01
17892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17893
----- ------------ --------------- ----- ------------ ---------------
17894
33 1.070272 1 Xe dzz 31 -0.643146 1 Xe dyy
17895
27 -0.427181 1 Xe dzz 28 -0.427126 1 Xe dxx
17896
25 0.256701 1 Xe dyy 22 0.170480 1 Xe dxx
17898
Vector 24 Occ=2.000000D+00 E=-8.235237D-01
17899
MO Center= -4.9D-15, -3.3D-15, -6.4D-15, r^2= 1.2D+00
17900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17901
----- ------------ --------------- ----- ------------ ---------------
17902
5 0.681812 1 Xe s 4 0.655581 1 Xe s
17903
6 -0.459464 1 Xe s 3 -0.293209 1 Xe s
17905
Vector 25 Occ=2.000000D+00 E=-3.977710D-01
17906
MO Center= 2.5D-15, -7.1D-16, 5.1D-15, r^2= 1.7D+00
17907
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17908
----- ------------ --------------- ----- ------------ ---------------
17909
18 0.870232 1 Xe pz 15 0.520129 1 Xe pz
17910
16 0.356574 1 Xe px 12 0.235476 1 Xe pz
17911
21 0.220052 1 Xe pz 13 0.213121 1 Xe px
17913
Vector 26 Occ=2.000000D+00 E=-3.977710D-01
17914
MO Center= 2.2D-15, 3.2D-15, 1.7D-15, r^2= 1.7D+00
17915
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17916
----- ------------ --------------- ----- ------------ ---------------
17917
17 0.880596 1 Xe py 14 0.526323 1 Xe py
17918
16 0.291788 1 Xe px 11 0.238281 1 Xe py
17919
20 0.222673 1 Xe py 13 0.174399 1 Xe px
17920
18 -0.159404 1 Xe pz
17922
Vector 27 Occ=2.000000D+00 E=-3.977710D-01
17923
MO Center= -1.2D-16, -1.8D-15, -3.5D-15, r^2= 1.7D+00
17924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17925
----- ------------ --------------- ----- ------------ ---------------
17926
16 0.820801 1 Xe px 13 0.490584 1 Xe px
17927
17 -0.330151 1 Xe py 18 -0.321382 1 Xe pz
17928
10 0.222101 1 Xe px 19 0.207553 1 Xe px
17929
14 -0.197328 1 Xe py 15 -0.192086 1 Xe pz
17931
Vector 28 Occ=0.000000D+00 E= 1.957534D-01
17932
MO Center= -2.2D-13, 1.5D-14, -1.0D-13, r^2= 4.2D+00
17933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17934
----- ------------ --------------- ----- ------------ ---------------
17935
6 5.005103 1 Xe s 5 1.732709 1 Xe s
17936
34 -1.256196 1 Xe dxx 37 -1.256196 1 Xe dyy
17937
39 -1.256196 1 Xe dzz 4 0.744990 1 Xe s
17938
28 0.673681 1 Xe dxx 31 0.673681 1 Xe dyy
17939
33 0.673681 1 Xe dzz 3 -0.390640 1 Xe s
17941
Vector 29 Occ=0.000000D+00 E= 2.318359D-01
17942
MO Center= -1.1D-14, 8.6D-15, 6.0D-14, r^2= 5.0D+00
17943
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17944
----- ------------ --------------- ----- ------------ ---------------
17945
21 1.277548 1 Xe pz 18 -1.161401 1 Xe pz
17946
15 -0.470178 1 Xe pz 20 0.321915 1 Xe py
17947
17 -0.292649 1 Xe py 19 -0.239275 1 Xe px
17948
16 0.217522 1 Xe px 12 -0.201792 1 Xe pz
17950
Vector 30 Occ=0.000000D+00 E= 2.318359D-01
17951
MO Center= 1.9D-14, -7.5D-14, 2.9D-14, r^2= 5.0D+00
17952
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17953
----- ------------ --------------- ----- ------------ ---------------
17954
20 1.273110 1 Xe py 17 -1.157367 1 Xe py
17955
14 -0.468545 1 Xe py 21 -0.359588 1 Xe pz
17956
18 0.326897 1 Xe pz 19 -0.207115 1 Xe px
17957
11 -0.201091 1 Xe py 16 0.188286 1 Xe px
17959
Vector 31 Occ=0.000000D+00 E= 2.318359D-01
17960
MO Center= 2.2D-13, 4.4D-14, -6.8D-15, r^2= 5.0D+00
17961
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17962
----- ------------ --------------- ----- ------------ ---------------
17963
19 1.301100 1 Xe px 16 -1.182812 1 Xe px
17964
13 -0.478846 1 Xe px 20 0.261861 1 Xe py
17965
17 -0.238054 1 Xe py 10 -0.205512 1 Xe px
17966
21 0.177703 1 Xe pz 18 -0.161547 1 Xe pz
17968
Vector 32 Occ=0.000000D+00 E= 3.576787D-01
17969
MO Center= -1.0D-14, 5.1D-15, 2.5D-15, r^2= 1.9D+00
17970
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17971
----- ------------ --------------- ----- ------------ ---------------
17972
35 1.281237 1 Xe dxy 34 -0.715836 1 Xe dxx
17973
29 0.437133 1 Xe dxy 39 0.386458 1 Xe dzz
17974
36 0.335790 1 Xe dxz 37 0.329378 1 Xe dyy
17975
28 -0.244230 1 Xe dxx 23 -0.155352 1 Xe dxy
17977
Vector 33 Occ=0.000000D+00 E= 3.576787D-01
17978
MO Center= -2.4D-15, 4.1D-15, 2.3D-15, r^2= 1.9D+00
17979
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17980
----- ------------ --------------- ----- ------------ ---------------
17981
35 1.101375 1 Xe dxy 38 -0.730423 1 Xe dyz
17982
34 0.660180 1 Xe dxx 37 -0.568708 1 Xe dyy
17983
29 0.375768 1 Xe dxy 32 -0.249206 1 Xe dyz
17984
28 0.225241 1 Xe dxx 31 -0.194032 1 Xe dyy
17986
Vector 34 Occ=0.000000D+00 E= 3.576787D-01
17987
MO Center= 8.4D-15, -6.6D-15, 3.5D-14, r^2= 1.9D+00
17988
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17989
----- ------------ --------------- ----- ------------ ---------------
17990
36 1.734247 1 Xe dxz 30 0.591692 1 Xe dxz
17991
35 -0.337875 1 Xe dxy 38 0.276597 1 Xe dyz
17992
24 -0.210281 1 Xe dxz 37 -0.187911 1 Xe dyy
17994
Vector 35 Occ=0.000000D+00 E= 3.576787D-01
17995
MO Center= -1.9D-15, 5.9D-15, -1.2D-14, r^2= 1.9D+00
17996
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
17997
----- ------------ --------------- ----- ------------ ---------------
17998
38 1.391174 1 Xe dyz 35 0.578150 1 Xe dxy
17999
39 -0.577011 1 Xe dzz 32 0.474642 1 Xe dyz
18000
34 0.380931 1 Xe dxx 29 0.197254 1 Xe dxy
18001
33 -0.196865 1 Xe dzz 37 0.196080 1 Xe dyy
18002
26 -0.168683 1 Xe dyz
18004
Vector 36 Occ=0.000000D+00 E= 3.576787D-01
18005
MO Center= -1.0D-16, 1.3D-16, 9.6D-16, r^2= 1.9D+00
18006
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18007
----- ------------ --------------- ----- ------------ ---------------
18008
38 0.865713 1 Xe dyz 37 -0.771849 1 Xe dyy
18009
39 0.775322 1 Xe dzz 36 -0.399726 1 Xe dxz
18010
32 0.295365 1 Xe dyz 31 -0.263340 1 Xe dyy
18011
33 0.264525 1 Xe dzz
18013
Vector 37 Occ=0.000000D+00 E= 1.184526D+00
18014
MO Center= -5.2D-15, 1.8D-15, -7.3D-16, r^2= 2.8D+00
18015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18016
----- ------------ --------------- ----- ------------ ---------------
18017
6 5.823016 1 Xe s 34 -2.767995 1 Xe dxx
18018
37 -2.767995 1 Xe dyy 39 -2.767995 1 Xe dzz
18019
28 1.618147 1 Xe dxx 31 1.618147 1 Xe dyy
18020
33 1.618147 1 Xe dzz 4 1.463660 1 Xe s
18021
5 -1.454472 1 Xe s 2 -0.150932 1 Xe s
18024
Task times cpu: 37.8s wall: 37.8s
18027
NWChem Input Module
18028
-------------------
18036
int_init: cando_txs set to always be F
18037
Caching 1-el integrals
18039
General Information
18040
-------------------
18041
SCF calculation type: DFT
18042
Wavefunction type: closed shell.
18044
No. of electrons : 54
18045
Alpha electrons : 27
18046
Beta electrons : 27
18048
Spin multiplicity: 1
18049
Use of symmetry is: off; symmetry adaption is: off
18050
Maximum number of iterations: 30
18051
This is a Direct SCF calculation.
18052
AO basis - number of functions: 39
18053
number of shells: 14
18054
Convergence on energy requested: 1.00D-06
18055
Convergence on density requested: 1.00D-05
18056
Convergence on gradient requested: 5.00D-04
18060
M11 Method XC Functional
18061
Hartree-Fock (Exact) Exchange 1.000
18062
M11 gradient correction 1.000
18063
M11 Correlation Potential 1.000
18065
Range-Separation Parameters
18066
---------------------------
18074
Grid used for XC integration: medium
18075
Radial quadrature: Mura-Knowles
18076
Angular quadrature: Lebedev.
18077
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18078
--- ---------- --------- --------- ---------
18079
Xe 1.40 123 6.0 590
18080
Grid pruning is: on
18081
Number of quadrature shells: 123
18082
Spatial weights used: Erf1
18084
Convergence Information
18085
-----------------------
18086
Convergence aids based upon iterative change in
18087
total energy or number of iterations.
18088
Levelshifting, if invoked, occurs when the
18089
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18090
DIIS, if invoked, will attempt to extrapolate
18091
using up to (NFOCK): 10 stored Fock matrices.
18093
Damping( 0%) Levelshifting(0.5) DIIS
18094
--------------- ------------------- ---------------
18095
dE on: start ASAP start
18096
dE off: 2 iters 30 iters 30 iters
18099
Screening Tolerance Information
18100
-------------------------------
18101
Density screening/tol_rho: 1.00D-10
18102
AO Gaussian exp screening on grid/accAOfunc: 14
18103
CD Gaussian exp screening on grid/accCDfunc: 20
18104
XC Gaussian exp screening on grid/accXCfunc: 20
18105
Schwarz screening/accCoul: 1.00D-08
18108
Superposition of Atomic Density Guess
18109
-------------------------------------
18111
Sum of atomic energies: -7231.25406038
18113
Non-variational initial energy
18114
------------------------------
18116
Total energy = -7231.254059
18117
1-e energy = -9930.471514
18118
2-e energy = 2699.217456
18122
Time after variat. SCF: 1841.9
18123
Time prior to 1st pass: 1841.9
18125
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18126
Record size in doubles = 12289 No. of grid_pts per rec = 3070
18127
Max. records in memory = 27 Max. recs in file = 56104
18130
Memory utilization after 1st SCF pass:
18131
Heap Space remaining (MW): 12.77 12774765
18132
Stack Space remaining (MW): 13.11 13106904
18134
convergence iter energy DeltaE RMS-Dens Diis-err time
18135
---------------- ----- ----------------- --------- --------- --------- ------
18136
d= 0,ls=0.0,diis 1 -7233.2993830599 -7.23D+03 2.05D-02 8.92D+00 1850.2
18138
d= 0,ls=0.0,diis 2 -7233.3126269849 -1.32D-02 2.20D-03 1.43D-03 1858.4
18139
d= 0,ls=0.0,diis 3 -7233.3126721427 -4.52D-05 4.31D-04 3.21D-05 1866.6
18140
d= 0,ls=0.0,diis 4 -7233.3126745091 -2.37D-06 7.35D-05 2.70D-06 1874.9
18141
d= 0,ls=0.0,diis 5 -7233.3126747473 -2.38D-07 7.90D-06 7.62D-09 1883.1
18144
Total DFT energy = -7233.312674747304
18145
One electron energy = -9931.129107942023
18146
Coulomb energy = 2878.691231877615
18147
Exchange-Corr. energy = -180.874798682897
18148
Nuclear repulsion energy = 0.000000000000
18150
Numeric. integr. density = 54.000000032537
18152
Total iterative time = 41.2s
18156
DFT Final Molecular Orbital Analysis
18157
------------------------------------
18159
Vector 17 Occ=2.000000D+00 E=-5.445274D+00
18160
MO Center= 2.5D-16, -1.6D-16, 8.4D-16, r^2= 1.9D-01
18161
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18162
----- ------------ --------------- ----- ------------ ---------------
18163
15 0.963251 1 Xe pz 13 0.672076 1 Xe px
18164
12 0.593713 1 Xe pz 10 0.414243 1 Xe px
18165
9 -0.174409 1 Xe pz 14 0.159999 1 Xe py
18167
Vector 18 Occ=2.000000D+00 E=-5.445274D+00
18168
MO Center= 3.3D-16, 2.4D-16, -9.5D-17, r^2= 1.9D-01
18169
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18170
----- ------------ --------------- ----- ------------ ---------------
18171
14 1.103442 1 Xe py 11 0.680122 1 Xe py
18172
13 -0.419101 1 Xe px 10 -0.258319 1 Xe px
18173
8 -0.199792 1 Xe py
18175
Vector 19 Occ=2.000000D+00 E=-2.552031D+00
18176
MO Center= -5.4D-16, 2.2D-16, 5.7D-16, r^2= 2.5D-01
18177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18178
----- ------------ --------------- ----- ------------ ---------------
18179
30 1.767358 1 Xe dxz 24 -0.704807 1 Xe dxz
18180
32 -0.496313 1 Xe dyz 29 0.328650 1 Xe dxy
18181
26 0.197925 1 Xe dyz
18183
Vector 20 Occ=2.000000D+00 E=-2.552031D+00
18184
MO Center= -1.6D-16, -1.1D-15, -5.9D-17, r^2= 2.5D-01
18185
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18186
----- ------------ --------------- ----- ------------ ---------------
18187
32 1.683881 1 Xe dyz 26 -0.671517 1 Xe dyz
18188
30 0.576143 1 Xe dxz 29 -0.556763 1 Xe dxy
18189
24 -0.229761 1 Xe dxz 23 0.222032 1 Xe dxy
18191
Vector 21 Occ=2.000000D+00 E=-2.552031D+00
18192
MO Center= -1.6D-16, 1.6D-16, -5.3D-17, r^2= 2.5D-01
18193
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18194
----- ------------ --------------- ----- ------------ ---------------
18195
29 1.746625 1 Xe dxy 23 -0.696539 1 Xe dxy
18196
32 0.628919 1 Xe dyz 26 -0.250807 1 Xe dyz
18198
Vector 22 Occ=2.000000D+00 E=-2.552031D+00
18199
MO Center= -8.6D-16, -9.4D-17, -3.6D-17, r^2= 2.5D-01
18200
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18201
----- ------------ --------------- ----- ------------ ---------------
18202
31 -0.966137 1 Xe dyy 28 0.891572 1 Xe dxx
18203
25 0.385287 1 Xe dyy 22 -0.355551 1 Xe dxx
18205
Vector 23 Occ=2.000000D+00 E=-2.552031D+00
18206
MO Center= 2.8D-16, 1.2D-16, -1.4D-16, r^2= 2.5D-01
18207
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18208
----- ------------ --------------- ----- ------------ ---------------
18209
33 1.074050 1 Xe dzz 28 -0.601095 1 Xe dxx
18210
31 -0.472955 1 Xe dyy 27 -0.428322 1 Xe dzz
18211
22 0.239711 1 Xe dxx 25 0.188611 1 Xe dyy
18213
Vector 24 Occ=2.000000D+00 E=-8.733254D-01
18214
MO Center= 5.0D-17, -3.0D-16, 2.2D-16, r^2= 1.2D+00
18215
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18216
----- ------------ --------------- ----- ------------ ---------------
18217
4 0.720401 1 Xe s 5 0.635367 1 Xe s
18218
6 -0.473062 1 Xe s 3 -0.293682 1 Xe s
18220
Vector 25 Occ=2.000000D+00 E=-4.426987D-01
18221
MO Center= 5.7D-16, -6.8D-17, -5.2D-16, r^2= 1.7D+00
18222
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18223
----- ------------ --------------- ----- ------------ ---------------
18224
17 -0.618495 1 Xe py 16 0.576491 1 Xe px
18225
18 -0.430444 1 Xe pz 14 -0.370385 1 Xe py
18226
13 0.345230 1 Xe px 15 -0.257771 1 Xe pz
18227
11 -0.167897 1 Xe py 10 0.156494 1 Xe px
18229
Vector 26 Occ=2.000000D+00 E=-4.426987D-01
18230
MO Center= -3.7D-16, -2.1D-15, -8.1D-16, r^2= 1.7D+00
18231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18232
----- ------------ --------------- ----- ------------ ---------------
18233
18 0.732757 1 Xe pz 16 0.600617 1 Xe px
18234
15 0.438810 1 Xe pz 13 0.359678 1 Xe px
18235
12 0.198914 1 Xe pz 21 0.177442 1 Xe pz
18236
10 0.163043 1 Xe px
18238
Vector 27 Occ=2.000000D+00 E=-4.426987D-01
18239
MO Center= -1.7D-15, -1.2D-15, -9.9D-17, r^2= 1.7D+00
18240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18241
----- ------------ --------------- ----- ------------ ---------------
18242
17 0.717731 1 Xe py 16 0.455058 1 Xe px
18243
14 0.429811 1 Xe py 18 -0.421835 1 Xe pz
18244
13 0.272511 1 Xe px 15 -0.252615 1 Xe pz
18245
11 0.194835 1 Xe py 20 0.173803 1 Xe py
18247
Vector 28 Occ=0.000000D+00 E= 2.648033D-01
18248
MO Center= 6.8D-14, -3.8D-14, -8.6D-14, r^2= 4.2D+00
18249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18250
----- ------------ --------------- ----- ------------ ---------------
18251
6 4.935284 1 Xe s 5 1.724982 1 Xe s
18252
34 -1.229100 1 Xe dxx 37 -1.229100 1 Xe dyy
18253
39 -1.229100 1 Xe dzz 4 0.818461 1 Xe s
18254
28 0.698150 1 Xe dxx 31 0.698150 1 Xe dyy
18255
33 0.698150 1 Xe dzz 3 -0.398869 1 Xe s
18257
Vector 29 Occ=0.000000D+00 E= 2.971689D-01
18258
MO Center= -9.2D-14, 7.8D-14, 1.5D-14, r^2= 5.0D+00
18259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18260
----- ------------ --------------- ----- ------------ ---------------
18261
20 -0.903258 1 Xe py 19 0.869443 1 Xe px
18262
17 0.816326 1 Xe py 16 -0.785765 1 Xe px
18263
21 -0.474417 1 Xe pz 18 0.428758 1 Xe pz
18264
14 0.330680 1 Xe py 13 -0.318300 1 Xe px
18265
15 0.173682 1 Xe pz
18267
Vector 30 Occ=0.000000D+00 E= 2.971689D-01
18268
MO Center= -1.7D-14, -1.6D-14, -2.6D-15, r^2= 5.0D+00
18269
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18270
----- ------------ --------------- ----- ------------ ---------------
18271
19 0.993249 1 Xe px 16 -0.897656 1 Xe px
18272
20 0.891842 1 Xe py 17 -0.806009 1 Xe py
18273
13 -0.363625 1 Xe px 14 -0.326500 1 Xe py
18274
10 -0.156183 1 Xe px
18276
Vector 31 Occ=0.000000D+00 E= 2.971689D-01
18277
MO Center= 6.6D-15, -1.8D-14, 4.9D-14, r^2= 5.0D+00
18278
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18279
----- ------------ --------------- ----- ------------ ---------------
18280
21 1.247740 1 Xe pz 18 -1.127654 1 Xe pz
18281
15 -0.456793 1 Xe pz 20 -0.430835 1 Xe py
18282
17 0.389370 1 Xe py 19 0.233246 1 Xe px
18283
16 -0.210797 1 Xe px 12 -0.196200 1 Xe pz
18284
14 0.157727 1 Xe py
18286
Vector 32 Occ=0.000000D+00 E= 4.077630D-01
18287
MO Center= 3.4D-14, -2.8D-15, 1.4D-14, r^2= 1.9D+00
18288
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18289
----- ------------ --------------- ----- ------------ ---------------
18290
35 1.281502 1 Xe dxy 38 1.113048 1 Xe dyz
18291
36 0.650314 1 Xe dxz 29 0.440813 1 Xe dxy
18292
32 0.382868 1 Xe dyz 30 0.223696 1 Xe dxz
18293
23 -0.156665 1 Xe dxy
18295
Vector 33 Occ=0.000000D+00 E= 4.077630D-01
18296
MO Center= 8.5D-16, -4.4D-17, 1.0D-14, r^2= 1.9D+00
18297
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18298
----- ------------ --------------- ----- ------------ ---------------
18299
36 1.686463 1 Xe dxz 30 0.580112 1 Xe dxz
18300
38 -0.579150 1 Xe dyz 35 -0.352795 1 Xe dxy
18301
24 -0.206172 1 Xe dxz 32 -0.199217 1 Xe dyz
18303
Vector 34 Occ=0.000000D+00 E= 4.077630D-01
18304
MO Center= 3.6D-16, -1.2D-15, -5.6D-16, r^2= 1.9D+00
18305
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18306
----- ------------ --------------- ----- ------------ ---------------
18307
38 -1.315198 1 Xe dyz 35 1.239887 1 Xe dxy
18308
32 -0.452403 1 Xe dyz 29 0.426498 1 Xe dxy
18309
36 -0.192279 1 Xe dxz 26 0.160784 1 Xe dyz
18310
23 -0.151577 1 Xe dxy
18312
Vector 35 Occ=0.000000D+00 E= 4.077630D-01
18313
MO Center= 1.8D-15, 1.6D-15, -2.2D-16, r^2= 1.9D+00
18314
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18315
----- ------------ --------------- ----- ------------ ---------------
18316
37 0.966819 1 Xe dyy 34 -0.836899 1 Xe dxx
18317
31 0.332568 1 Xe dyy 28 -0.287877 1 Xe dxx
18319
Vector 36 Occ=0.000000D+00 E= 4.077630D-01
18320
MO Center= -6.4D-16, 6.2D-16, -3.4D-16, r^2= 1.9D+00
18321
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18322
----- ------------ --------------- ----- ------------ ---------------
18323
39 1.041376 1 Xe dzz 34 -0.633203 1 Xe dxx
18324
37 -0.408173 1 Xe dyy 33 0.358214 1 Xe dzz
18325
28 -0.217810 1 Xe dxx
18327
Vector 37 Occ=0.000000D+00 E= 1.231937D+00
18328
MO Center= -3.1D-16, 1.3D-16, 6.1D-16, r^2= 2.8D+00
18329
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18330
----- ------------ --------------- ----- ------------ ---------------
18331
6 5.891104 1 Xe s 34 -2.781936 1 Xe dxx
18332
37 -2.781936 1 Xe dyy 39 -2.781936 1 Xe dzz
18333
28 1.612920 1 Xe dxx 31 1.612920 1 Xe dyy
18334
33 1.612920 1 Xe dzz 4 1.444361 1 Xe s
18335
5 -1.419677 1 Xe s 2 -0.151929 1 Xe s
18338
Task times cpu: 44.4s wall: 44.5s
18341
NWChem Input Module
18342
-------------------
18350
int_init: cando_txs set to always be F
18351
Caching 1-el integrals
18353
General Information
18354
-------------------
18355
SCF calculation type: DFT
18356
Wavefunction type: closed shell.
18358
No. of electrons : 54
18359
Alpha electrons : 27
18360
Beta electrons : 27
18362
Spin multiplicity: 1
18363
Use of symmetry is: off; symmetry adaption is: off
18364
Maximum number of iterations: 30
18365
This is a Direct SCF calculation.
18366
AO basis - number of functions: 39
18367
number of shells: 14
18368
Convergence on energy requested: 1.00D-06
18369
Convergence on density requested: 1.00D-05
18370
Convergence on gradient requested: 5.00D-04
18374
M11-L Method XC Functional
18375
M11-L gradient correction 1.000
18376
M11-L Correlation Potential 1.000
18378
Range-Separation Parameters
18379
---------------------------
18387
Grid used for XC integration: medium
18388
Radial quadrature: Mura-Knowles
18389
Angular quadrature: Lebedev.
18390
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18391
--- ---------- --------- --------- ---------
18392
Xe 1.40 123 6.0 590
18393
Grid pruning is: on
18394
Number of quadrature shells: 123
18395
Spatial weights used: Erf1
18397
Convergence Information
18398
-----------------------
18399
Convergence aids based upon iterative change in
18400
total energy or number of iterations.
18401
Levelshifting, if invoked, occurs when the
18402
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18403
DIIS, if invoked, will attempt to extrapolate
18404
using up to (NFOCK): 10 stored Fock matrices.
18406
Damping( 0%) Levelshifting(0.5) DIIS
18407
--------------- ------------------- ---------------
18408
dE on: start ASAP start
18409
dE off: 2 iters 30 iters 30 iters
18412
Screening Tolerance Information
18413
-------------------------------
18414
Density screening/tol_rho: 1.00D-10
18415
AO Gaussian exp screening on grid/accAOfunc: 14
18416
CD Gaussian exp screening on grid/accCDfunc: 20
18417
XC Gaussian exp screening on grid/accXCfunc: 20
18418
Schwarz screening/accCoul: 1.00D-08
18421
Superposition of Atomic Density Guess
18422
-------------------------------------
18424
Sum of atomic energies: -7231.25406038
18426
Non-variational initial energy
18427
------------------------------
18429
Total energy = -7231.254059
18430
1-e energy = -9930.471514
18431
2-e energy = 2699.217456
18435
Time after variat. SCF: 1886.4
18436
Time prior to 1st pass: 1886.4
18438
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18439
Record size in doubles = 12289 No. of grid_pts per rec = 3070
18440
Max. records in memory = 27 Max. recs in file = 56104
18443
Memory utilization after 1st SCF pass:
18444
Heap Space remaining (MW): 12.77 12774765
18445
Stack Space remaining (MW): 13.11 13106904
18447
convergence iter energy DeltaE RMS-Dens Diis-err time
18448
---------------- ----- ----------------- --------- --------- --------- ------
18449
d= 0,ls=0.0,diis 1 -7233.5062714223 -7.23D+03 3.53D-02 7.11D+01 1891.7
18450
d= 0,ls=0.0,diis 2 -7233.5605879380 -5.43D-02 2.74D-03 5.40D-03 1897.0
18452
d= 0,ls=0.0,diis 3 -7233.5606999430 -1.12D-04 1.03D-03 3.12D-04 1902.3
18453
d= 0,ls=0.0,diis 4 -7233.5607370291 -3.71D-05 3.79D-04 2.24D-05 1907.6
18454
d= 0,ls=0.0,diis 5 -7233.5607392313 -2.20D-06 1.41D-04 8.35D-06 1913.0
18455
d= 0,ls=0.0,diis 6 -7233.5607404453 -1.21D-06 1.27D-06 4.59D-10 1918.3
18456
d= 0,ls=0.0,diis 7 -7233.5607404454 -1.13D-10 2.45D-08 1.99D-13 1923.7
18459
Total DFT energy = -7233.560740445386
18460
One electron energy = -9933.592666059370
18461
Coulomb energy = 2881.499297513219
18462
Exchange-Corr. energy = -181.467371899234
18463
Nuclear repulsion energy = 0.000000000000
18465
Numeric. integr. density = 54.000000035728
18467
Total iterative time = 37.3s
18471
DFT Final Molecular Orbital Analysis
18472
------------------------------------
18474
Vector 17 Occ=2.000000D+00 E=-5.465452D+00
18475
MO Center= -1.2D-16, 2.0D-16, -4.9D-17, r^2= 1.9D-01
18476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18477
----- ------------ --------------- ----- ------------ ---------------
18478
15 1.051857 1 Xe pz 12 0.637416 1 Xe pz
18479
13 -0.554786 1 Xe px 10 -0.336195 1 Xe px
18480
9 -0.185573 1 Xe pz 14 -0.157003 1 Xe py
18482
Vector 18 Occ=2.000000D+00 E=-5.465452D+00
18483
MO Center= 5.3D-16, 3.4D-17, -1.9D-16, r^2= 1.9D-01
18484
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18485
----- ------------ --------------- ----- ------------ ---------------
18486
13 1.016612 1 Xe px 10 0.616057 1 Xe px
18487
15 0.472504 1 Xe pz 14 -0.426709 1 Xe py
18488
12 0.286333 1 Xe pz 11 -0.258582 1 Xe py
18489
7 -0.179355 1 Xe px
18491
Vector 19 Occ=2.000000D+00 E=-2.400690D+00
18492
MO Center= -4.2D-16, 2.3D-16, 1.2D-17, r^2= 2.5D-01
18493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18494
----- ------------ --------------- ----- ------------ ---------------
18495
29 1.480285 1 Xe dxy 30 1.065741 1 Xe dxz
18496
23 -0.593522 1 Xe dxy 24 -0.427310 1 Xe dxz
18497
32 0.408180 1 Xe dyz 26 -0.163660 1 Xe dyz
18499
Vector 20 Occ=2.000000D+00 E=-2.400690D+00
18500
MO Center= -2.0D-16, -1.0D-16, 3.9D-16, r^2= 2.5D-01
18501
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18502
----- ------------ --------------- ----- ------------ ---------------
18503
32 1.641858 1 Xe dyz 29 -0.774608 1 Xe dxy
18504
26 -0.658305 1 Xe dyz 30 0.447143 1 Xe dxz
18505
23 0.310580 1 Xe dxy 24 -0.179283 1 Xe dxz
18507
Vector 21 Occ=2.000000D+00 E=-2.400690D+00
18508
MO Center= -1.5D-16, 4.2D-17, -7.0D-17, r^2= 2.5D-01
18509
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18510
----- ------------ --------------- ----- ------------ ---------------
18511
30 1.469608 1 Xe dxz 29 -0.838208 1 Xe dxy
18512
32 -0.795699 1 Xe dyz 24 -0.589241 1 Xe dxz
18513
23 0.336081 1 Xe dxy 26 0.319037 1 Xe dyz
18515
Vector 22 Occ=2.000000D+00 E=-2.400690D+00
18516
MO Center= -8.0D-16, -5.9D-16, 5.3D-17, r^2= 2.5D-01
18517
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18518
----- ------------ --------------- ----- ------------ ---------------
18519
28 0.982844 1 Xe dxx 31 -0.877978 1 Xe dyy
18520
22 -0.394073 1 Xe dxx 25 0.352026 1 Xe dyy
18522
Vector 23 Occ=2.000000D+00 E=-2.400690D+00
18523
MO Center= -4.3D-17, -8.0D-17, 1.9D-16, r^2= 2.5D-01
18524
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18525
----- ------------ --------------- ----- ------------ ---------------
18526
33 1.074011 1 Xe dzz 31 -0.627771 1 Xe dyy
18527
28 -0.446240 1 Xe dxx 27 -0.430626 1 Xe dzz
18528
25 0.251706 1 Xe dyy 22 0.178920 1 Xe dxx
18530
Vector 24 Occ=2.000000D+00 E=-7.020611D-01
18531
MO Center= 4.8D-15, 1.3D-15, 5.1D-16, r^2= 1.2D+00
18532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18533
----- ------------ --------------- ----- ------------ ---------------
18534
5 0.754764 1 Xe s 6 -0.418794 1 Xe s
18535
4 0.360454 1 Xe s 3 -0.250695 1 Xe s
18537
Vector 25 Occ=2.000000D+00 E=-3.313966D-01
18538
MO Center= 2.5D-15, -2.1D-15, -6.4D-16, r^2= 1.8D+00
18539
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18540
----- ------------ --------------- ----- ------------ ---------------
18541
17 0.923985 1 Xe py 14 0.536988 1 Xe py
18542
11 0.237594 1 Xe py 20 0.236763 1 Xe py
18543
18 0.159519 1 Xe pz
18545
Vector 26 Occ=2.000000D+00 E=-3.313966D-01
18546
MO Center= 1.6D-15, -1.3D-15, -2.6D-15, r^2= 1.8D+00
18547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18548
----- ------------ --------------- ----- ------------ ---------------
18549
18 0.907791 1 Xe pz 15 0.527577 1 Xe pz
18550
12 0.233430 1 Xe pz 21 0.232614 1 Xe pz
18551
16 0.189012 1 Xe px
18553
Vector 27 Occ=2.000000D+00 E=-3.313966D-01
18554
MO Center= -3.5D-15, -2.6D-15, -2.2D-15, r^2= 1.8D+00
18555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18556
----- ------------ --------------- ----- ------------ ---------------
18557
16 0.918406 1 Xe px 13 0.533746 1 Xe px
18558
10 0.236159 1 Xe px 19 0.235334 1 Xe px
18559
18 -0.178610 1 Xe pz
18561
Vector 28 Occ=0.000000D+00 E= 1.502427D-01
18562
MO Center= 6.5D-14, -1.5D-14, 6.9D-14, r^2= 4.3D+00
18563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18564
----- ------------ --------------- ----- ------------ ---------------
18565
6 5.157715 1 Xe s 5 1.728667 1 Xe s
18566
34 -1.326304 1 Xe dxx 37 -1.326304 1 Xe dyy
18567
39 -1.326304 1 Xe dzz 4 0.686179 1 Xe s
18568
28 0.670831 1 Xe dxx 31 0.670831 1 Xe dyy
18569
33 0.670831 1 Xe dzz 3 -0.373694 1 Xe s
18571
Vector 29 Occ=0.000000D+00 E= 1.926038D-01
18572
MO Center= -5.7D-14, 2.7D-14, -5.6D-14, r^2= 5.0D+00
18573
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18574
----- ------------ --------------- ----- ------------ ---------------
18575
20 -0.957963 1 Xe py 17 0.872361 1 Xe py
18576
19 0.865806 1 Xe px 16 -0.788440 1 Xe px
18577
21 0.352688 1 Xe pz 14 0.345599 1 Xe py
18578
18 -0.321172 1 Xe pz 13 -0.312353 1 Xe px
18580
Vector 30 Occ=0.000000D+00 E= 1.926038D-01
18581
MO Center= -3.6D-14, -5.1D-14, -2.2D-14, r^2= 5.0D+00
18582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18583
----- ------------ --------------- ----- ------------ ---------------
18584
20 -0.889115 1 Xe py 17 0.809666 1 Xe py
18585
21 -0.726824 1 Xe pz 19 -0.687679 1 Xe px
18586
18 0.661877 1 Xe pz 16 0.626230 1 Xe px
18587
14 0.320761 1 Xe py 15 0.262213 1 Xe pz
18588
13 0.248091 1 Xe px
18590
Vector 31 Occ=0.000000D+00 E= 1.926038D-01
18591
MO Center= -7.2D-14, -6.8D-14, -8.7D-14, r^2= 5.0D+00
18592
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18593
----- ------------ --------------- ----- ------------ ---------------
18594
21 -1.067258 1 Xe pz 18 0.971890 1 Xe pz
18595
19 0.754439 1 Xe px 16 -0.687024 1 Xe px
18596
15 0.385029 1 Xe pz 20 0.288936 1 Xe py
18597
13 -0.272175 1 Xe px 17 -0.263117 1 Xe py
18598
12 0.161629 1 Xe pz
18600
Vector 32 Occ=0.000000D+00 E= 2.536986D-01
18601
MO Center= 5.8D-15, 8.1D-15, 4.5D-15, r^2= 1.9D+00
18602
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18603
----- ------------ --------------- ----- ------------ ---------------
18604
35 1.674191 1 Xe dxy 38 0.620970 1 Xe dyz
18605
29 0.562578 1 Xe dxy 36 0.319135 1 Xe dxz
18606
32 0.208664 1 Xe dyz 23 -0.199964 1 Xe dxy
18608
Vector 33 Occ=0.000000D+00 E= 2.536986D-01
18609
MO Center= -3.2D-16, 1.4D-14, -4.6D-15, r^2= 1.9D+00
18610
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18611
----- ------------ --------------- ----- ------------ ---------------
18612
38 1.690978 1 Xe dyz 32 0.568219 1 Xe dyz
18613
35 -0.550749 1 Xe dxy 36 -0.360685 1 Xe dxz
18614
26 -0.201969 1 Xe dyz 29 -0.185068 1 Xe dxy
18616
Vector 34 Occ=0.000000D+00 E= 2.536986D-01
18617
MO Center= 7.2D-14, 1.4D-14, -3.9D-14, r^2= 1.9D+00
18618
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18619
----- ------------ --------------- ----- ------------ ---------------
18620
36 1.748220 1 Xe dxz 30 0.587454 1 Xe dxz
18621
35 -0.406536 1 Xe dxy 38 0.229999 1 Xe dyz
18622
24 -0.208806 1 Xe dxz
18624
Vector 35 Occ=0.000000D+00 E= 2.536986D-01
18625
MO Center= 4.0D-14, 4.5D-14, 1.3D-13, r^2= 1.9D+00
18626
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18627
----- ------------ --------------- ----- ------------ ---------------
18628
39 1.033779 1 Xe dzz 34 -0.621876 1 Xe dxx
18629
37 -0.411903 1 Xe dyy 33 0.347381 1 Xe dzz
18630
28 -0.208969 1 Xe dxx 35 -0.181857 1 Xe dxy
18632
Vector 36 Occ=0.000000D+00 E= 2.536986D-01
18633
MO Center= -2.4D-14, 3.7D-14, 7.3D-15, r^2= 1.9D+00
18634
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18635
----- ------------ --------------- ----- ------------ ---------------
18636
37 0.964282 1 Xe dyy 34 -0.840374 1 Xe dxx
18637
31 0.324028 1 Xe dyy 28 -0.282391 1 Xe dxx
18639
Vector 37 Occ=0.000000D+00 E= 1.142632D+00
18640
MO Center= 3.7D-16, -6.3D-15, 8.4D-15, r^2= 2.7D+00
18641
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18642
----- ------------ --------------- ----- ------------ ---------------
18643
6 5.715173 1 Xe s 34 -2.753135 1 Xe dxx
18644
37 -2.753135 1 Xe dyy 39 -2.753135 1 Xe dzz
18645
28 1.687378 1 Xe dxx 31 1.687378 1 Xe dyy
18646
33 1.687378 1 Xe dzz 4 1.610781 1 Xe s
18650
Task times cpu: 40.5s wall: 40.5s
18653
NWChem Input Module
18654
-------------------
18662
int_init: cando_txs set to always be F
18663
Caching 1-el integrals
18665
General Information
18666
-------------------
18667
SCF calculation type: DFT
18668
Wavefunction type: closed shell.
18670
No. of electrons : 54
18671
Alpha electrons : 27
18672
Beta electrons : 27
18674
Spin multiplicity: 1
18675
Use of symmetry is: off; symmetry adaption is: off
18676
Maximum number of iterations: 30
18677
This is a Direct SCF calculation.
18678
AO basis - number of functions: 39
18679
number of shells: 14
18680
Convergence on energy requested: 1.00D-06
18681
Convergence on density requested: 1.00D-05
18682
Convergence on gradient requested: 5.00D-04
18686
HSE03 Method XC Functional
18687
Hartree-Fock (Exact) Exchange 0.250
18688
PerdewBurkeErnzerhof Exchange Functional 1.000
18689
CAM-PBE96 Exchange Functional -0.250
18690
Perdew 1991 LDA Correlation Functional 1.000 local
18691
PerdewBurkeErnz. Correlation Functional 1.000 non-local
18693
Range-Separation Parameters
18694
---------------------------
18702
Grid used for XC integration: medium
18703
Radial quadrature: Mura-Knowles
18704
Angular quadrature: Lebedev.
18705
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
18706
--- ---------- --------- --------- ---------
18707
Xe 1.40 123 6.0 590
18708
Grid pruning is: on
18709
Number of quadrature shells: 123
18710
Spatial weights used: Erf1
18712
Convergence Information
18713
-----------------------
18714
Convergence aids based upon iterative change in
18715
total energy or number of iterations.
18716
Levelshifting, if invoked, occurs when the
18717
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
18718
DIIS, if invoked, will attempt to extrapolate
18719
using up to (NFOCK): 10 stored Fock matrices.
18721
Damping( 0%) Levelshifting(0.5) DIIS
18722
--------------- ------------------- ---------------
18723
dE on: start ASAP start
18724
dE off: 2 iters 30 iters 30 iters
18727
Screening Tolerance Information
18728
-------------------------------
18729
Density screening/tol_rho: 1.00D-10
18730
AO Gaussian exp screening on grid/accAOfunc: 14
18731
CD Gaussian exp screening on grid/accCDfunc: 20
18732
XC Gaussian exp screening on grid/accXCfunc: 20
18733
Schwarz screening/accCoul: 1.00D-08
18736
Superposition of Atomic Density Guess
18737
-------------------------------------
18739
Sum of atomic energies: -7231.25406038
18741
Non-variational initial energy
18742
------------------------------
18744
Total energy = -7231.254059
18745
1-e energy = -9930.471514
18746
2-e energy = 2699.217456
18750
Time after variat. SCF: 1926.9
18751
Time prior to 1st pass: 1926.9
18753
Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0
18754
Record size in doubles = 12289 No. of grid_pts per rec = 3070
18755
Max. records in memory = 27 Max. recs in file = 56104
18758
Memory utilization after 1st SCF pass:
18759
Heap Space remaining (MW): 12.77 12774765
18760
Stack Space remaining (MW): 13.11 13106904
18762
convergence iter energy DeltaE RMS-Dens Diis-err time
18763
---------------- ----- ----------------- --------- --------- --------- ------
18764
d= 0,ls=0.0,diis 1 -7233.6865656443 -7.23D+03 1.30D-02 2.12D+00 1934.2
18766
d= 0,ls=0.0,diis 2 -7233.6903159782 -3.75D-03 4.29D-03 2.07D-03 1941.5
18767
d= 0,ls=0.0,diis 3 -7233.6904967392 -1.81D-04 3.09D-03 1.09D-03 1948.9
18768
d= 0,ls=0.0,diis 4 -7233.6905805491 -8.38D-05 1.28D-03 5.64D-04 1956.3
18769
d= 0,ls=0.0,diis 5 -7233.6906666068 -8.61D-05 7.08D-06 1.23D-08 1963.7
18770
d= 0,ls=0.0,diis 6 -7233.6906666095 -2.70D-09 8.34D-08 2.69D-12 1971.1
18773
Total DFT energy = -7233.690666609546
18774
One electron energy = -9931.703284841211
18775
Coulomb energy = 2879.309873339712
18776
Exchange-Corr. energy = -181.297255108047
18777
Nuclear repulsion energy = 0.000000000000
18779
Numeric. integr. density = 54.000000035043
18781
Total iterative time = 44.3s
18785
DFT Final Molecular Orbital Analysis
18786
------------------------------------
18788
Vector 17 Occ=2.000000D+00 E=-5.286699D+00
18789
MO Center= 8.1D-17, 2.1D-16, -2.4D-16, r^2= 1.9D-01
18790
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18791
----- ------------ --------------- ----- ------------ ---------------
18792
15 0.898184 1 Xe pz 14 -0.775872 1 Xe py
18793
12 0.552321 1 Xe pz 11 -0.477108 1 Xe py
18794
9 -0.161975 1 Xe pz
18796
Vector 18 Occ=2.000000D+00 E=-5.286699D+00
18797
MO Center= -6.2D-17, 5.9D-17, -5.3D-17, r^2= 1.9D-01
18798
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18799
----- ------------ --------------- ----- ------------ ---------------
18800
14 0.889493 1 Xe py 15 0.779463 1 Xe pz
18801
11 0.546977 1 Xe py 12 0.479316 1 Xe pz
18802
8 -0.160408 1 Xe py
18804
Vector 19 Occ=2.000000D+00 E=-2.384861D+00
18805
MO Center= 4.2D-16, 2.7D-16, -2.5D-16, r^2= 2.5D-01
18806
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18807
----- ------------ --------------- ----- ------------ ---------------
18808
30 1.590850 1 Xe dxz 32 0.974955 1 Xe dyz
18809
24 -0.636658 1 Xe dxz 26 -0.390177 1 Xe dyz
18811
Vector 20 Occ=2.000000D+00 E=-2.384861D+00
18812
MO Center= -2.1D-16, 3.5D-16, 1.8D-16, r^2= 2.5D-01
18813
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18814
----- ------------ --------------- ----- ------------ ---------------
18815
32 1.592052 1 Xe dyz 30 -0.973743 1 Xe dxz
18816
26 -0.637139 1 Xe dyz 24 0.389692 1 Xe dxz
18818
Vector 21 Occ=2.000000D+00 E=-2.384861D+00
18819
MO Center= -4.1D-16, 1.0D-16, -1.3D-17, r^2= 2.5D-01
18820
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18821
----- ------------ --------------- ----- ------------ ---------------
18822
29 1.865453 1 Xe dxy 23 -0.746553 1 Xe dxy
18824
Vector 22 Occ=2.000000D+00 E=-2.384861D+00
18825
MO Center= -7.9D-17, -7.1D-17, -2.0D-18, r^2= 2.5D-01
18826
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18827
----- ------------ --------------- ----- ------------ ---------------
18828
28 0.979235 1 Xe dxx 31 -0.879385 1 Xe dyy
18829
22 -0.391890 1 Xe dxx 25 0.351930 1 Xe dyy
18831
Vector 23 Occ=2.000000D+00 E=-2.384861D+00
18832
MO Center= -2.8D-16, -9.1D-17, 1.8D-17, r^2= 2.5D-01
18833
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18834
----- ------------ --------------- ----- ------------ ---------------
18835
33 1.073060 1 Xe dzz 31 -0.622753 1 Xe dyy
18836
28 -0.450307 1 Xe dxx 27 -0.429438 1 Xe dzz
18837
25 0.249225 1 Xe dyy 22 0.180213 1 Xe dxx
18839
Vector 24 Occ=2.000000D+00 E=-6.991444D-01
18840
MO Center= -3.1D-15, 2.1D-15, 1.4D-15, r^2= 1.2D+00
18841
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18842
----- ------------ --------------- ----- ------------ ---------------
18843
5 0.705531 1 Xe s 4 0.601376 1 Xe s
18844
6 -0.421196 1 Xe s 3 -0.286108 1 Xe s
18846
Vector 25 Occ=2.000000D+00 E=-3.175201D-01
18847
MO Center= 4.3D-15, -1.2D-15, 3.5D-15, r^2= 1.7D+00
18848
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18849
----- ------------ --------------- ----- ------------ ---------------
18850
16 0.916593 1 Xe px 13 0.545039 1 Xe px
18851
10 0.245960 1 Xe px 19 0.232262 1 Xe px
18852
18 0.201621 1 Xe pz
18854
Vector 26 Occ=2.000000D+00 E=-3.175201D-01
18855
MO Center= -4.3D-15, -4.5D-15, 1.8D-15, r^2= 1.7D+00
18856
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18857
----- ------------ --------------- ----- ------------ ---------------
18858
17 0.931295 1 Xe py 14 0.553781 1 Xe py
18859
11 0.249905 1 Xe py 20 0.235987 1 Xe py
18861
Vector 27 Occ=2.000000D+00 E=-3.175201D-01
18862
MO Center= -2.2D-15, 3.3D-15, -1.8D-15, r^2= 1.7D+00
18863
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18864
----- ------------ --------------- ----- ------------ ---------------
18865
18 0.913657 1 Xe pz 15 0.543294 1 Xe pz
18866
12 0.245172 1 Xe pz 21 0.231518 1 Xe pz
18867
16 -0.192471 1 Xe px
18869
Vector 28 Occ=0.000000D+00 E= 1.549495D-01
18870
MO Center= 7.8D-14, 4.3D-14, 4.3D-14, r^2= 4.2D+00
18871
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18872
----- ------------ --------------- ----- ------------ ---------------
18873
6 4.943759 1 Xe s 5 1.747841 1 Xe s
18874
34 -1.225862 1 Xe dxx 37 -1.225862 1 Xe dyy
18875
39 -1.225862 1 Xe dzz 4 0.717835 1 Xe s
18876
28 0.652674 1 Xe dxx 31 0.652674 1 Xe dyy
18877
33 0.652674 1 Xe dzz 3 -0.387354 1 Xe s
18879
Vector 29 Occ=0.000000D+00 E= 1.943152D-01
18880
MO Center= -6.6D-14, 2.4D-14, 3.7D-14, r^2= 5.0D+00
18881
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18882
----- ------------ --------------- ----- ------------ ---------------
18883
19 -1.305802 1 Xe px 16 1.187423 1 Xe px
18884
13 0.478746 1 Xe px 21 0.265825 1 Xe pz
18885
18 -0.241727 1 Xe pz 10 0.204811 1 Xe px
18887
Vector 30 Occ=0.000000D+00 E= 1.943152D-01
18888
MO Center= 2.8D-15, -3.1D-14, 4.4D-15, r^2= 5.0D+00
18889
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18890
----- ------------ --------------- ----- ------------ ---------------
18891
20 -1.284757 1 Xe py 17 1.168287 1 Xe py
18892
14 0.471030 1 Xe py 21 0.373454 1 Xe pz
18893
18 -0.339599 1 Xe pz 11 0.201511 1 Xe py
18895
Vector 31 Occ=0.000000D+00 E= 1.943152D-01
18896
MO Center= -4.6D-14, 7.3D-16, -5.4D-14, r^2= 5.0D+00
18897
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18898
----- ------------ --------------- ----- ------------ ---------------
18899
21 -1.258047 1 Xe pz 18 1.143997 1 Xe pz
18900
15 0.461237 1 Xe pz 20 -0.353808 1 Xe py
18901
17 0.321733 1 Xe py 19 -0.291464 1 Xe px
18902
16 0.265041 1 Xe px 12 0.197321 1 Xe pz
18904
Vector 32 Occ=0.000000D+00 E= 2.786535D-01
18905
MO Center= 1.6D-15, 1.9D-15, -1.8D-15, r^2= 1.9D+00
18906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18907
----- ------------ --------------- ----- ------------ ---------------
18908
35 1.324227 1 Xe dxy 36 -1.123557 1 Xe dxz
18909
29 0.451131 1 Xe dxy 30 -0.382768 1 Xe dxz
18910
38 -0.269601 1 Xe dyz 37 -0.267623 1 Xe dyy
18911
23 -0.160573 1 Xe dxy
18913
Vector 33 Occ=0.000000D+00 E= 2.786535D-01
18914
MO Center= 4.1D-15, 2.4D-15, -1.9D-15, r^2= 1.9D+00
18915
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18916
----- ------------ --------------- ----- ------------ ---------------
18917
38 1.172885 1 Xe dyz 36 0.963748 1 Xe dxz
18918
35 0.951529 1 Xe dxy 32 0.399573 1 Xe dyz
18919
30 0.328325 1 Xe dxz 29 0.324162 1 Xe dxy
18920
37 -0.170007 1 Xe dyy
18922
Vector 34 Occ=0.000000D+00 E= 2.786535D-01
18923
MO Center= -2.4D-15, 6.2D-15, -2.7D-16, r^2= 1.9D+00
18924
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18925
----- ------------ --------------- ----- ------------ ---------------
18926
37 0.974221 1 Xe dyy 34 -0.597829 1 Xe dxx
18927
35 0.399848 1 Xe dxy 38 0.380222 1 Xe dyz
18928
39 -0.376392 1 Xe dzz 31 0.331893 1 Xe dyy
18929
36 -0.321740 1 Xe dxz 28 -0.203665 1 Xe dxx
18931
Vector 35 Occ=0.000000D+00 E= 2.786535D-01
18932
MO Center= 3.7D-14, -4.8D-14, -2.3D-14, r^2= 1.9D+00
18933
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18934
----- ------------ --------------- ----- ------------ ---------------
18935
38 1.306842 1 Xe dyz 36 -1.004410 1 Xe dxz
18936
35 -0.696671 1 Xe dxy 32 0.445209 1 Xe dyz
18937
30 -0.342177 1 Xe dxz 29 -0.237338 1 Xe dxy
18938
37 -0.179688 1 Xe dyy 26 -0.158465 1 Xe dyz
18940
Vector 36 Occ=0.000000D+00 E= 2.786535D-01
18941
MO Center= -3.0D-15, 9.2D-17, -8.0D-15, r^2= 1.9D+00
18942
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18943
----- ------------ --------------- ----- ------------ ---------------
18944
39 0.970039 1 Xe dzz 34 -0.830325 1 Xe dxx
18945
33 0.330468 1 Xe dzz 28 -0.282871 1 Xe dxx
18947
Vector 37 Occ=0.000000D+00 E= 1.146835D+00
18948
MO Center= -2.6D-16, 2.0D-16, -2.9D-16, r^2= 2.8D+00
18949
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
18950
----- ------------ --------------- ----- ------------ ---------------
18951
6 5.839503 1 Xe s 34 -2.755973 1 Xe dxx
18952
37 -2.755973 1 Xe dyy 39 -2.755973 1 Xe dzz
18953
28 1.538635 1 Xe dxx 31 1.538635 1 Xe dyy
18954
33 1.538635 1 Xe dzz 5 -1.376830 1 Xe s
18955
4 1.313721 1 Xe s 2 -0.152574 1 Xe s
18958
Task times cpu: 47.5s wall: 47.5s
18959
Summary of allocated global arrays
18960
-----------------------------------
18961
No active global arrays
18965
GA Statistics for process 0
18966
------------------------------
18968
create destroy get put acc scatter gather read&inc
18969
calls: 7307 7307 8.16e+04 8.48e+04 1.82e+04 0 0 0
18970
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
18971
bytes total: 3.45e+08 7.85e+07 2.21e+08 0.00e+00 0.00e+00 0.00e+00
18972
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
18973
Max memory consumed for GA by this process: 474552 bytes
18974
MA_summarize_allocated_blocks: starting scan ...
18975
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
18976
MA usage statistics:
18978
allocation statistics:
18981
current number of blocks 0 0
18982
maximum number of blocks 23 48
18983
current total bytes 0 0
18984
maximum total bytes 8468912 32216520
18985
maximum total K-bytes 8469 32217
18986
maximum total M-bytes 9 33
18989
NWChem Input Module
18990
-------------------
18998
Please cite the following reference when publishing
18999
results obtained with NWChem:
19001
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
19002
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
19003
E. Apra, T.L. Windus, W.A. de Jong
19004
"NWChem: a comprehensive and scalable open-source
19005
solution for large scale molecular simulations"
19006
Comput. Phys. Commun. 181, 1477 (2010)
19007
doi:10.1016/j.cpc.2010.04.018
19009
AUTHORS & CONTRIBUTORS
19010
----------------------
19011
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
19012
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
19013
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
19014
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
19015
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
19016
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
19017
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
19018
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
19019
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
19020
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
19021
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
19022
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
19023
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
19024
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
19026
Total times cpu: 1971.1s wall: 1973.2s